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_zz4-24c9aeab/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_zz4-24c9aeab/inputs/seq.fa: 1 curr_seq: _AUACCAGCUUAUUCAAUUACGUUGAAAGUUUGUGAAUGGUAAUUAGAUGAGCGAGGACCUAUGGCACCACAGAUAGUAAGUGCAAUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUACCAGCUUAUUCAAUUACGUUGAAAGUUUGUGAAUGGUAAUUAGAUGAGCGAGGACCUAUGGCACCACAGAUAGUAAGUGCAAUCU 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 88 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: 445 n_atoms_counter: 445 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.(((((((((..((((.....)))))))).......)))))......................((((.((.....))..))))....._ nucl1: 15, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 14, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 13, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 12, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 9, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 8, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 7, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 6, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 5, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 4, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 3, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 2, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 1, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 69, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 68, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 66, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 65, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 64, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 63, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 82 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 88.000000 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_zz4-24c9aeab/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_zz4-24c9aeab/inputs/seq.fa: 1 curr_seq: _AUACCAGCUUAUUCAAUUACGUUGAAAGUUUGUGAAUGGUAAUUAGAUGAGCGAGGACCUAUGGCACCACAGAUAGUAAGUGCAAUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUACCAGCUUAUUCAAUUACGUUGAAAGUUUGUGAAUGGUAAUUAGAUGAGCGAGGACCUAUGGCACCACAGAUAGUAAGUGCAAUCU 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 88 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: 445 n_atoms_counter: 445 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.(((((((((..((((.....)))))))).......)))))......................((((.((.....))..))))....._ nucl1: 15, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 14, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 13, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 12, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 9, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 8, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 7, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 6, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 5, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 4, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 3, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 2, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 1, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 69, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 68, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 66, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 65, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 64, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 63, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 82 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 88.000000 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_zz4-24c9aeab/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_zz4-24c9aeab/inputs/seq.fa: 1 curr_seq: _AUACCAGCUUAUUCAAUUACGUUGAAAGUUUGUGAAUGGUAAUUAGAUGAGCGAGGACCUAUGGCACCACAGAUAGUAAGUGCAAUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUACCAGCUUAUUCAAUUACGUUGAAAGUUUGUGAAUGGUAAUUAGAUGAGCGAGGACCUAUGGCACCACAGAUAGUAAGUGCAAUCU 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 88 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: 445 n_atoms_counter: 445 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.(((((((((..((((.....)))))))).......)))))......................((((.((.....))..))))....._ nucl1: 15, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 14, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 13, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 12, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 9, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 8, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 7, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 6, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 5, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 4, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 3, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 2, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 1, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 69, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 68, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 66, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 65, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 64, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 63, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 82 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 88.000000 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_zz4-24c9aeab/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_zz4-24c9aeab/inputs/seq.fa: 1 curr_seq: _AUACCAGCUUAUUCAAUUACGUUGAAAGUUUGUGAAUGGUAAUUAGAUGAGCGAGGACCUAUGGCACCACAGAUAGUAAGUGCAAUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUACCAGCUUAUUCAAUUACGUUGAAAGUUUGUGAAUGGUAAUUAGAUGAGCGAGGACCUAUGGCACCACAGAUAGUAAGUGCAAUCU 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 88 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: 445 n_atoms_counter: 445 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.(((((((((..((((.....)))))))).......)))))......................((((.((.....))..))))....._ nucl1: 15, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 14, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 13, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 12, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 9, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 8, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 7, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 6, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 5, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 4, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 3, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 2, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 1, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 69, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 68, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 66, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 65, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 64, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 63, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 82 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 88.000000 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_zz4-24c9aeab/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_zz4-24c9aeab/inputs/seq.fa: 1 curr_seq: _AUACCAGCUUAUUCAAUUACGUUGAAAGUUUGUGAAUGGUAAUUAGAUGAGCGAGGACCUAUGGCACCACAGAUAGUAAGUGCAAUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUACCAGCUUAUUCAAUUACGUUGAAAGUUUGUGAAUGGUAAUUAGAUGAGCGAGGACCUAUGGCACCACAGAUAGUAAGUGCAAUCU 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 88 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: 445 n_atoms_counter: 445 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.(((((((((..((((.....)))))))).......)))))......................((((.((.....))..))))....._ nucl1: 15, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 14, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 13, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 12, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 9, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 8, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 7, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 6, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 5, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 4, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 3, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 2, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 1, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 69, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 68, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 66, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 65, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 64, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 63, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 82 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 88.000000 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_zz4-24c9aeab/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_zz4-24c9aeab/inputs/seq.fa: 1 curr_seq: _AUACCAGCUUAUUCAAUUACGUUGAAAGUUUGUGAAUGGUAAUUAGAUGAGCGAGGACCUAUGGCACCACAGAUAGUAAGUGCAAUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUACCAGCUUAUUCAAUUACGUUGAAAGUUUGUGAAUGGUAAUUAGAUGAGCGAGGACCUAUGGCACCACAGAUAGUAAGUGCAAUCU 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 88 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: 445 n_atoms_counter: 445 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.(((((((((..((((.....)))))))).......)))))......................((((.((.....))..))))....._ nucl1: 15, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 14, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 13, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 12, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 9, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 8, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 7, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 6, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 5, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 4, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 3, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 2, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 1, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 69, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 68, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 66, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 65, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 64, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 63, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 82 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 88.000000 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_zz4-24c9aeab/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_zz4-24c9aeab/inputs/seq.fa: 1 curr_seq: _AUACCAGCUUAUUCAAUUACGUUGAAAGUUUGUGAAUGGUAAUUAGAUGAGCGAGGACCUAUGGCACCACAGAUAGUAAGUGCAAUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUACCAGCUUAUUCAAUUACGUUGAAAGUUUGUGAAUGGUAAUUAGAUGAGCGAGGACCUAUGGCACCACAGAUAGUAAGUGCAAUCU 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 88 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: 445 n_atoms_counter: 445 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.(((((((((..((((.....)))))))).......)))))......................((((.((.....))..))))....._ nucl1: 15, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 14, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 13, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 12, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 9, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 8, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 7, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 6, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 5, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 4, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 3, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 2, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 1, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 69, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 68, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 66, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 65, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 64, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 63, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 82 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 88.000000 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_zz4-24c9aeab/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_zz4-24c9aeab/inputs/seq.fa: 1 curr_seq: _AUACCAGCUUAUUCAAUUACGUUGAAAGUUUGUGAAUGGUAAUUAGAUGAGCGAGGACCUAUGGCACCACAGAUAGUAAGUGCAAUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUACCAGCUUAUUCAAUUACGUUGAAAGUUUGUGAAUGGUAAUUAGAUGAGCGAGGACCUAUGGCACCACAGAUAGUAAGUGCAAUCU 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 88 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: 445 n_atoms_counter: 445 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.(((((((((..((((.....)))))))).......)))))......................((((.((.....))..))))....._ nucl1: 15, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 14, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 13, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 12, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 9, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 8, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 7, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 6, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 5, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 4, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 3, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 2, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 1, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 69, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 68, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 66, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 65, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 64, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 63, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 82 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 88.000000 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_zz4-24c9aeab/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_zz4-24c9aeab/inputs/seq.fa: 1 curr_seq: _AUACCAGCUUAUUCAAUUACGUUGAAAGUUUGUGAAUGGUAAUUAGAUGAGCGAGGACCUAUGGCACCACAGAUAGUAAGUGCAAUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUACCAGCUUAUUCAAUUACGUUGAAAGUUUGUGAAUGGUAAUUAGAUGAGCGAGGACCUAUGGCACCACAGAUAGUAAGUGCAAUCU 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 88 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: 445 n_atoms_counter: 445 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.(((((((((..((((.....)))))))).......)))))......................((((.((.....))..))))....._ nucl1: 15, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 14, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 13, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 12, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 9, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 8, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 7, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 6, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 5, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 4, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 3, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 2, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 1, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 69, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 68, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 66, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 65, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 64, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 63, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 82 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 88.000000 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_zz4-24c9aeab/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_zz4-24c9aeab/inputs/seq.fa: 1 curr_seq: _AUACCAGCUUAUUCAAUUACGUUGAAAGUUUGUGAAUGGUAAUUAGAUGAGCGAGGACCUAUGGCACCACAGAUAGUAAGUGCAAUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUACCAGCUUAUUCAAUUACGUUGAAAGUUUGUGAAUGGUAAUUAGAUGAGCGAGGACCUAUGGCACCACAGAUAGUAAGUGCAAUCU 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 88 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: 445 n_atoms_counter: 445 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.(((((((((..((((.....)))))))).......)))))......................((((.((.....))..))))....._ nucl1: 15, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 14, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 13, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 12, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 9, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 8, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 7, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 6, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 5, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 4, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 3, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 2, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 1, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 69, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 68, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 66, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 65, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 64, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 63, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 82 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 88.000000 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: -342.871919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.871919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.871919 (E_RNA) where: Base-Base interactions energy: -0.106 where: short stacking energy: -0.106 Base-Backbone interact. energy: -0.000 local terms energy: -342.766230 where: bonds (distance) C4'-P energy: -85.499 bonds (distance) P-C4' energy: -79.624 flat angles C4'-P-C4' energy: -64.612 flat angles P-C4'-P energy: -73.909 tors. eta vs tors. theta energy: -39.123 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: -342.871919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.871919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.871919 (E_RNA) where: Base-Base interactions energy: -0.106 where: short stacking energy: -0.106 Base-Backbone interact. energy: -0.000 local terms energy: -342.766230 where: bonds (distance) C4'-P energy: -85.499 bonds (distance) P-C4' energy: -79.624 flat angles C4'-P-C4' energy: -64.612 flat angles P-C4'-P energy: -73.909 tors. eta vs tors. theta energy: -39.123 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: -342.871919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.871919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.871919 (E_RNA) where: Base-Base interactions energy: -0.106 where: short stacking energy: -0.106 Base-Backbone interact. energy: -0.000 local terms energy: -342.766230 where: bonds (distance) C4'-P energy: -85.499 bonds (distance) P-C4' energy: -79.624 flat angles C4'-P-C4' energy: -64.612 flat angles P-C4'-P energy: -73.909 tors. eta vs tors. theta energy: -39.123 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: -342.871919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.871919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.871919 (E_RNA) where: Base-Base interactions energy: -0.106 where: short stacking energy: -0.106 Base-Backbone interact. energy: -0.000 local terms energy: -342.766230 where: bonds (distance) C4'-P energy: -85.499 bonds (distance) P-C4' energy: -79.624 flat angles C4'-P-C4' energy: -64.612 flat angles P-C4'-P energy: -73.909 tors. eta vs tors. theta energy: -39.123 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: -342.871919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.871919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.871919 (E_RNA) where: Base-Base interactions energy: -0.106 where: short stacking energy: -0.106 Base-Backbone interact. energy: -0.000 local terms energy: -342.766230 where: bonds (distance) C4'-P energy: -85.499 bonds (distance) P-C4' energy: -79.624 flat angles C4'-P-C4' energy: -64.612 flat angles P-C4'-P energy: -73.909 tors. eta vs tors. theta energy: -39.123 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: -342.871919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.871919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.871919 (E_RNA) where: Base-Base interactions energy: -0.106 where: short stacking energy: -0.106 Base-Backbone interact. energy: -0.000 local terms energy: -342.766230 where: bonds (distance) C4'-P energy: -85.499 bonds (distance) P-C4' energy: -79.624 flat angles C4'-P-C4' energy: -64.612 flat angles P-C4'-P energy: -73.909 tors. eta vs tors. theta energy: -39.123 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: -342.871919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.871919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.871919 (E_RNA) where: Base-Base interactions energy: -0.106 where: short stacking energy: -0.106 Base-Backbone interact. energy: -0.000 local terms energy: -342.766230 where: bonds (distance) C4'-P energy: -85.499 bonds (distance) P-C4' energy: -79.624 flat angles C4'-P-C4' energy: -64.612 flat angles P-C4'-P energy: -73.909 tors. eta vs tors. theta energy: -39.123 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: -342.871919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.871919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.871919 (E_RNA) where: Base-Base interactions energy: -0.106 where: short stacking energy: -0.106 Base-Backbone interact. energy: -0.000 local terms energy: -342.766230 where: bonds (distance) C4'-P energy: -85.499 bonds (distance) P-C4' energy: -79.624 flat angles C4'-P-C4' energy: -64.612 flat angles P-C4'-P energy: -73.909 tors. eta vs tors. theta energy: -39.123 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: -342.871919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.871919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.871919 (E_RNA) where: Base-Base interactions energy: -0.106 where: short stacking energy: -0.106 Base-Backbone interact. energy: -0.000 local terms energy: -342.766230 where: bonds (distance) C4'-P energy: -85.499 bonds (distance) P-C4' energy: -79.624 flat angles C4'-P-C4' energy: -64.612 flat angles P-C4'-P energy: -73.909 tors. eta vs tors. theta energy: -39.123 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: -342.871919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.871919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.871919 (E_RNA) where: Base-Base interactions energy: -0.106 where: short stacking energy: -0.106 Base-Backbone interact. energy: -0.000 local terms energy: -342.766230 where: bonds (distance) C4'-P energy: -85.499 bonds (distance) P-C4' energy: -79.624 flat angles C4'-P-C4' energy: -64.612 flat angles P-C4'-P energy: -73.909 tors. eta vs tors. theta energy: -39.123 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: -454.970482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.970482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.970482 (E_RNA) where: Base-Base interactions energy: -186.386 where: short stacking energy: -186.311 Base-Backbone interact. energy: -0.255 local terms energy: -268.329012 where: bonds (distance) C4'-P energy: -63.041 bonds (distance) P-C4' energy: -52.040 flat angles C4'-P-C4' energy: -60.113 flat angles P-C4'-P energy: -41.303 tors. eta vs tors. theta energy: -51.832 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: -444.312781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.312781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.312781 (E_RNA) where: Base-Base interactions energy: -173.340 where: short stacking energy: -170.877 Base-Backbone interact. energy: -0.999 local terms energy: -269.973743 where: bonds (distance) C4'-P energy: -58.923 bonds (distance) P-C4' energy: -61.538 flat angles C4'-P-C4' energy: -56.706 flat angles P-C4'-P energy: -45.049 tors. eta vs tors. theta energy: -47.758 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: -414.883399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.883399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.883399 (E_RNA) where: Base-Base interactions energy: -175.451 where: short stacking energy: -165.839 Base-Backbone interact. energy: -1.459 local terms energy: -237.973021 where: bonds (distance) C4'-P energy: -47.298 bonds (distance) P-C4' energy: -53.815 flat angles C4'-P-C4' energy: -55.653 flat angles P-C4'-P energy: -37.157 tors. eta vs tors. theta energy: -44.050 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: -380.894530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.894530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.894530 (E_RNA) where: Base-Base interactions energy: -146.277 where: short stacking energy: -144.830 Base-Backbone interact. energy: 0.294 local terms energy: -234.912269 where: bonds (distance) C4'-P energy: -56.829 bonds (distance) P-C4' energy: -60.785 flat angles C4'-P-C4' energy: -55.554 flat angles P-C4'-P energy: -37.254 tors. eta vs tors. theta energy: -24.490 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: -353.316022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.316022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.316022 (E_RNA) where: Base-Base interactions energy: -13.847 where: short stacking energy: -13.847 Base-Backbone interact. energy: -0.000 local terms energy: -339.469325 where: bonds (distance) C4'-P energy: -84.936 bonds (distance) P-C4' energy: -78.064 flat angles C4'-P-C4' energy: -64.110 flat angles P-C4'-P energy: -73.192 tors. eta vs tors. theta energy: -39.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -354.347856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.347856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.347856 (E_RNA) where: Base-Base interactions energy: -16.747 where: short stacking energy: -16.747 Base-Backbone interact. energy: -0.000 local terms energy: -337.600974 where: bonds (distance) C4'-P energy: -83.847 bonds (distance) P-C4' energy: -77.810 flat angles C4'-P-C4' energy: -63.679 flat angles P-C4'-P energy: -73.060 tors. eta vs tors. theta energy: -39.205 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: -353.998565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.998565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.998565 (E_RNA) where: Base-Base interactions energy: -16.051 where: short stacking energy: -16.051 Base-Backbone interact. energy: -0.000 local terms energy: -337.947366 where: bonds (distance) C4'-P energy: -83.847 bonds (distance) P-C4' energy: -77.806 flat angles C4'-P-C4' energy: -63.484 flat angles P-C4'-P energy: -73.060 tors. eta vs tors. theta energy: -39.750 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: -354.478722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.478722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.478722 (E_RNA) where: Base-Base interactions energy: -16.552 where: short stacking energy: -16.552 Base-Backbone interact. energy: -0.000 local terms energy: -337.926784 where: bonds (distance) C4'-P energy: -83.847 bonds (distance) P-C4' energy: -77.806 flat angles C4'-P-C4' energy: -63.484 flat angles P-C4'-P energy: -73.060 tors. eta vs tors. theta energy: -39.730 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: -355.551851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.551851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.551851 (E_RNA) where: Base-Base interactions energy: -17.852 where: short stacking energy: -17.852 Base-Backbone interact. energy: -0.000 local terms energy: -337.700231 where: bonds (distance) C4'-P energy: -83.847 bonds (distance) P-C4' energy: -77.810 flat angles C4'-P-C4' energy: -63.679 flat angles P-C4'-P energy: -73.060 tors. eta vs tors. theta energy: -39.305 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: -355.265005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.265005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.265005 (E_RNA) where: Base-Base interactions energy: -18.603 where: short stacking energy: -18.603 Base-Backbone interact. energy: -0.000 local terms energy: -336.661771 where: bonds (distance) C4'-P energy: -83.114 bonds (distance) P-C4' energy: -77.810 flat angles C4'-P-C4' energy: -63.374 flat angles P-C4'-P energy: -73.060 tors. eta vs tors. theta energy: -39.305 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: -566.847530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.847530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.847530 (E_RNA) where: Base-Base interactions energy: -310.565 where: short stacking energy: -198.164 Base-Backbone interact. energy: -0.695 local terms energy: -255.587547 where: bonds (distance) C4'-P energy: -54.029 bonds (distance) P-C4' energy: -55.160 flat angles C4'-P-C4' energy: -56.084 flat angles P-C4'-P energy: -49.962 tors. eta vs tors. theta energy: -40.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -535.781067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.781067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.781067 (E_RNA) where: Base-Base interactions energy: -278.319 where: short stacking energy: -177.832 Base-Backbone interact. energy: -0.242 local terms energy: -257.220056 where: bonds (distance) C4'-P energy: -53.912 bonds (distance) P-C4' energy: -60.744 flat angles C4'-P-C4' energy: -67.854 flat angles P-C4'-P energy: -25.646 tors. eta vs tors. theta energy: -49.063 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: 3 Temperature: 1.000000 Total energy: -470.726931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.726931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.126931 (E_RNA) where: Base-Base interactions energy: -219.070 where: short stacking energy: -176.089 Base-Backbone interact. energy: -0.473 local terms energy: -247.584653 where: bonds (distance) C4'-P energy: -50.224 bonds (distance) P-C4' energy: -64.464 flat angles C4'-P-C4' energy: -50.848 flat angles P-C4'-P energy: -31.929 tors. eta vs tors. theta energy: -50.120 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: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -411.464169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.464169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.464169 (E_RNA) where: Base-Base interactions energy: -164.279 where: short stacking energy: -148.721 Base-Backbone interact. energy: -0.552 local terms energy: -246.633922 where: bonds (distance) C4'-P energy: -52.790 bonds (distance) P-C4' energy: -63.538 flat angles C4'-P-C4' energy: -59.331 flat angles P-C4'-P energy: -31.325 tors. eta vs tors. theta energy: -39.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -409.141875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.141875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.141875 (E_RNA) where: Base-Base interactions energy: -186.662 where: short stacking energy: -103.057 Base-Backbone interact. energy: -1.179 local terms energy: -185.301596 where: bonds (distance) C4'-P energy: -37.321 bonds (distance) P-C4' energy: -54.649 flat angles C4'-P-C4' energy: -54.378 flat angles P-C4'-P energy: -37.713 tors. eta vs tors. theta energy: -1.240 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -407.931484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.931484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.531484 (E_RNA) where: Base-Base interactions energy: -202.890 where: short stacking energy: -115.352 Base-Backbone interact. energy: -2.521 local terms energy: -188.120283 where: bonds (distance) C4'-P energy: -43.754 bonds (distance) P-C4' energy: -58.792 flat angles C4'-P-C4' energy: -41.304 flat angles P-C4'-P energy: -25.372 tors. eta vs tors. theta energy: -18.898 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: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -327.498789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.498789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.298789 (E_RNA) where: Base-Base interactions energy: -127.057 where: short stacking energy: -84.189 Base-Backbone interact. energy: -1.933 local terms energy: -191.309472 where: bonds (distance) C4'-P energy: -55.285 bonds (distance) P-C4' energy: -49.038 flat angles C4'-P-C4' energy: -40.975 flat angles P-C4'-P energy: -37.428 tors. eta vs tors. theta energy: -8.583 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: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -314.904154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.904154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.504154 (E_RNA) where: Base-Base interactions energy: -138.421 where: short stacking energy: -89.213 Base-Backbone interact. energy: -0.273 local terms energy: -161.810226 where: bonds (distance) C4'-P energy: -44.284 bonds (distance) P-C4' energy: -40.844 flat angles C4'-P-C4' energy: -47.412 flat angles P-C4'-P energy: -23.047 tors. eta vs tors. theta energy: -6.223 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: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -384.448094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.448094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.448094 (E_RNA) where: Base-Base interactions energy: -188.985 where: short stacking energy: -92.760 Base-Backbone interact. energy: -1.278 local terms energy: -167.185215 where: bonds (distance) C4'-P energy: -34.865 bonds (distance) P-C4' energy: -44.536 flat angles C4'-P-C4' energy: -49.900 flat angles P-C4'-P energy: -34.769 tors. eta vs tors. theta energy: -3.117 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: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -313.179324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.179324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.979324 (E_RNA) where: Base-Base interactions energy: -143.021 where: short stacking energy: -74.572 Base-Backbone interact. energy: -0.849 local terms energy: -126.109479 where: bonds (distance) C4'-P energy: -42.325 bonds (distance) P-C4' energy: -45.312 flat angles C4'-P-C4' energy: -34.773 flat angles P-C4'-P energy: -14.166 tors. eta vs tors. theta energy: 10.467 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: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -656.859950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.859950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.259950 (E_RNA) where: Base-Base interactions energy: -393.840 where: short stacking energy: -201.784 Base-Backbone interact. energy: -0.633 local terms energy: -258.787196 where: bonds (distance) C4'-P energy: -62.037 bonds (distance) P-C4' energy: -53.419 flat angles C4'-P-C4' energy: -59.336 flat angles P-C4'-P energy: -36.317 tors. eta vs tors. theta energy: -47.678 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: 2, replica: 2 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -634.575926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.575926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.575926 (E_RNA) where: Base-Base interactions energy: -365.539 where: short stacking energy: -210.058 Base-Backbone interact. energy: -0.931 local terms energy: -268.105278 where: bonds (distance) C4'-P energy: -62.819 bonds (distance) P-C4' energy: -55.492 flat angles C4'-P-C4' energy: -66.364 flat angles P-C4'-P energy: -34.158 tors. eta vs tors. theta energy: -49.272 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: 4 Temperature: 1.000000 Total energy: -464.462116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.462116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.462116 (E_RNA) where: Base-Base interactions energy: -214.777 where: short stacking energy: -177.223 Base-Backbone interact. energy: -0.749 local terms energy: -248.936706 where: bonds (distance) C4'-P energy: -66.221 bonds (distance) P-C4' energy: -47.905 flat angles C4'-P-C4' energy: -55.130 flat angles P-C4'-P energy: -39.884 tors. eta vs tors. theta energy: -39.796 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: -428.261678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.261678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.261678 (E_RNA) where: Base-Base interactions energy: -231.308 where: short stacking energy: -157.295 Base-Backbone interact. energy: -2.906 local terms energy: -194.047542 where: bonds (distance) C4'-P energy: -46.675 bonds (distance) P-C4' energy: -42.997 flat angles C4'-P-C4' energy: -45.907 flat angles P-C4'-P energy: -32.885 tors. eta vs tors. theta energy: -25.585 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: 4 Temperature: 1.100000 Total energy: -506.859685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.859685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.259685 (E_RNA) where: Base-Base interactions energy: -248.519 where: short stacking energy: -133.541 Base-Backbone interact. energy: 0.097 local terms energy: -200.837347 where: bonds (distance) C4'-P energy: -43.303 bonds (distance) P-C4' energy: -52.207 flat angles C4'-P-C4' energy: -54.289 flat angles P-C4'-P energy: -20.873 tors. eta vs tors. theta energy: -30.165 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: 7 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -503.629593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.629593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.629593 (E_RNA) where: Base-Base interactions energy: -273.150 where: short stacking energy: -146.111 Base-Backbone interact. energy: 2.992 local terms energy: -179.472248 where: bonds (distance) C4'-P energy: -42.134 bonds (distance) P-C4' energy: -44.751 flat angles C4'-P-C4' energy: -32.848 flat angles P-C4'-P energy: -26.663 tors. eta vs tors. theta energy: -33.077 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: 7, replica: 8 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -458.443006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.443006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.043006 (E_RNA) where: Base-Base interactions energy: -194.880 where: short stacking energy: -103.499 Base-Backbone interact. energy: -0.804 local terms energy: -194.358520 where: bonds (distance) C4'-P energy: -57.223 bonds (distance) P-C4' energy: -46.081 flat angles C4'-P-C4' energy: -33.305 flat angles P-C4'-P energy: -39.407 tors. eta vs tors. theta energy: -18.342 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: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -429.154122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.154122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.354122 (E_RNA) where: Base-Base interactions energy: -203.708 where: short stacking energy: -86.476 Base-Backbone interact. energy: -1.038 local terms energy: -177.608784 where: bonds (distance) C4'-P energy: -56.550 bonds (distance) P-C4' energy: -51.715 flat angles C4'-P-C4' energy: -42.340 flat angles P-C4'-P energy: -22.531 tors. eta vs tors. theta energy: -4.473 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: 9, replica: 9 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -514.715170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.715170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.115170 (E_RNA) where: Base-Base interactions energy: -255.789 where: short stacking energy: -137.656 Base-Backbone interact. energy: -1.227 local terms energy: -191.099107 where: bonds (distance) C4'-P energy: -48.937 bonds (distance) P-C4' energy: -47.364 flat angles C4'-P-C4' energy: -44.744 flat angles P-C4'-P energy: -28.414 tors. eta vs tors. theta energy: -21.640 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: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -317.998737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.998737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.198737 (E_RNA) where: Base-Base interactions energy: -122.639 where: short stacking energy: -70.977 Base-Backbone interact. energy: -1.093 local terms energy: -165.467261 where: bonds (distance) C4'-P energy: -49.587 bonds (distance) P-C4' energy: -45.209 flat angles C4'-P-C4' energy: -49.641 flat angles P-C4'-P energy: -30.855 tors. eta vs tors. theta energy: 9.825 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: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -654.698320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.698320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.898320 (E_RNA) where: Base-Base interactions energy: -389.806 where: short stacking energy: -197.994 Base-Backbone interact. energy: 2.734 local terms energy: -247.825923 where: bonds (distance) C4'-P energy: -57.367 bonds (distance) P-C4' energy: -55.447 flat angles C4'-P-C4' energy: -60.632 flat angles P-C4'-P energy: -36.517 tors. eta vs tors. theta energy: -37.863 Dist. restrs. and SS energy: -19.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -683.230244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.230244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.430244 (E_RNA) where: Base-Base interactions energy: -436.778 where: short stacking energy: -206.719 Base-Backbone interact. energy: 0.786 local terms energy: -236.438421 where: bonds (distance) C4'-P energy: -53.816 bonds (distance) P-C4' energy: -41.747 flat angles C4'-P-C4' energy: -57.399 flat angles P-C4'-P energy: -34.707 tors. eta vs tors. theta energy: -48.768 Dist. restrs. and SS energy: -10.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -464.236067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.236067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.436067 (E_RNA) where: Base-Base interactions energy: -225.460 where: short stacking energy: -163.276 Base-Backbone interact. energy: -0.775 local terms energy: -236.201217 where: bonds (distance) C4'-P energy: -50.096 bonds (distance) P-C4' energy: -64.387 flat angles C4'-P-C4' energy: -52.157 flat angles P-C4'-P energy: -42.218 tors. eta vs tors. theta energy: -27.344 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: 4, replica: 5 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -570.384361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.384361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.184361 (E_RNA) where: Base-Base interactions energy: -298.991 where: short stacking energy: -138.447 Base-Backbone interact. energy: 1.225 local terms energy: -202.418056 where: bonds (distance) C4'-P energy: -50.058 bonds (distance) P-C4' energy: -43.334 flat angles C4'-P-C4' energy: -54.132 flat angles P-C4'-P energy: -27.884 tors. eta vs tors. theta energy: -27.009 Dist. restrs. and SS energy: -70.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -426.334759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.334759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.934759 (E_RNA) where: Base-Base interactions energy: -226.386 where: short stacking energy: -107.503 Base-Backbone interact. energy: -1.899 local terms energy: -183.649539 where: bonds (distance) C4'-P energy: -54.979 bonds (distance) P-C4' energy: -48.412 flat angles C4'-P-C4' energy: -43.673 flat angles P-C4'-P energy: -30.438 tors. eta vs tors. theta energy: -6.147 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: 6, replica: 8 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -592.979861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.979861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.979861 (E_RNA) where: Base-Base interactions energy: -310.937 where: short stacking energy: -134.523 Base-Backbone interact. energy: -0.411 local terms energy: -191.632160 where: bonds (distance) C4'-P energy: -51.259 bonds (distance) P-C4' energy: -46.451 flat angles C4'-P-C4' energy: -50.704 flat angles P-C4'-P energy: -23.368 tors. eta vs tors. theta energy: -19.850 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: 7 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -530.320446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.320446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.320446 (E_RNA) where: Base-Base interactions energy: -270.910 where: short stacking energy: -129.088 Base-Backbone interact. energy: -1.160 local terms energy: -186.250422 where: bonds (distance) C4'-P energy: -48.912 bonds (distance) P-C4' energy: -37.940 flat angles C4'-P-C4' energy: -49.609 flat angles P-C4'-P energy: -33.852 tors. eta vs tors. theta energy: -15.937 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: 9 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -577.683389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.683389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.483389 (E_RNA) where: Base-Base interactions energy: -285.927 where: short stacking energy: -128.741 Base-Backbone interact. energy: 1.257 local terms energy: -204.812916 where: bonds (distance) C4'-P energy: -43.949 bonds (distance) P-C4' energy: -60.251 flat angles C4'-P-C4' energy: -46.503 flat angles P-C4'-P energy: -39.182 tors. eta vs tors. theta energy: -14.927 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: 6 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -418.265052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.265052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.665052 (E_RNA) where: Base-Base interactions energy: -194.647 where: short stacking energy: -90.204 Base-Backbone interact. energy: -0.436 local terms energy: -174.581911 where: bonds (distance) C4'-P energy: -41.904 bonds (distance) P-C4' energy: -58.191 flat angles C4'-P-C4' energy: -35.854 flat angles P-C4'-P energy: -29.292 tors. eta vs tors. theta energy: -9.341 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: 10, replica: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -402.542030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.542030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.742030 (E_RNA) where: Base-Base interactions energy: -195.911 where: short stacking energy: -69.015 Base-Backbone interact. energy: 1.384 local terms energy: -143.215027 where: bonds (distance) C4'-P energy: -46.793 bonds (distance) P-C4' energy: -50.641 flat angles C4'-P-C4' energy: -30.717 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: 6.403 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: 2 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -728.309140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.309140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.909140 (E_RNA) where: Base-Base interactions energy: -432.244 where: short stacking energy: -211.461 Base-Backbone interact. energy: -0.165 local terms energy: -281.500278 where: bonds (distance) C4'-P energy: -62.346 bonds (distance) P-C4' energy: -61.918 flat angles C4'-P-C4' energy: -63.218 flat angles P-C4'-P energy: -37.885 tors. eta vs tors. theta energy: -56.133 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: 6 Temperature: 0.950000 Total energy: -641.583775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.583775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.983775 (E_RNA) where: Base-Base interactions energy: -390.408 where: short stacking energy: -162.185 Base-Backbone interact. energy: -1.168 local terms energy: -228.408309 where: bonds (distance) C4'-P energy: -55.438 bonds (distance) P-C4' energy: -65.695 flat angles C4'-P-C4' energy: -51.693 flat angles P-C4'-P energy: -24.081 tors. eta vs tors. theta energy: -31.501 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: 3, replica: 5 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -613.255398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.255398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.455398 (E_RNA) where: Base-Base interactions energy: -316.516 where: short stacking energy: -140.083 Base-Backbone interact. energy: 0.299 local terms energy: -214.238103 where: bonds (distance) C4'-P energy: -47.444 bonds (distance) P-C4' energy: -55.932 flat angles C4'-P-C4' energy: -62.348 flat angles P-C4'-P energy: -31.997 tors. eta vs tors. theta energy: -16.517 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: 4, replica: 3 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -457.849470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.849470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.649470 (E_RNA) where: Base-Base interactions energy: -252.801 where: short stacking energy: -147.198 Base-Backbone interact. energy: -1.134 local terms energy: -196.714202 where: bonds (distance) C4'-P energy: -48.879 bonds (distance) P-C4' energy: -55.839 flat angles C4'-P-C4' energy: -46.420 flat angles P-C4'-P energy: -17.498 tors. eta vs tors. theta energy: -28.079 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: 5, replica: 8 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -655.577763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.577763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.977763 (E_RNA) where: Base-Base interactions energy: -350.318 where: short stacking energy: -186.780 Base-Backbone interact. energy: 1.697 local terms energy: -222.357464 where: bonds (distance) C4'-P energy: -39.974 bonds (distance) P-C4' energy: -56.058 flat angles C4'-P-C4' energy: -50.594 flat angles P-C4'-P energy: -30.964 tors. eta vs tors. theta energy: -44.767 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: 4 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -385.434437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.434437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.634437 (E_RNA) where: Base-Base interactions energy: -165.785 where: short stacking energy: -105.312 Base-Backbone interact. energy: -1.626 local terms energy: -189.223298 where: bonds (distance) C4'-P energy: -52.673 bonds (distance) P-C4' energy: -53.735 flat angles C4'-P-C4' energy: -50.634 flat angles P-C4'-P energy: -27.317 tors. eta vs tors. theta energy: -4.864 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: 7, replica: 9 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -655.541966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.541966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.541966 (E_RNA) where: Base-Base interactions energy: -348.018 where: short stacking energy: -160.074 Base-Backbone interact. energy: -1.900 local terms energy: -197.624351 where: bonds (distance) C4'-P energy: -47.667 bonds (distance) P-C4' energy: -35.297 flat angles C4'-P-C4' energy: -49.917 flat angles P-C4'-P energy: -35.200 tors. eta vs tors. theta energy: -29.543 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: 7 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -546.611499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.611499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.211499 (E_RNA) where: Base-Base interactions energy: -281.384 where: short stacking energy: -132.193 Base-Backbone interact. energy: 1.871 local terms energy: -189.698707 where: bonds (distance) C4'-P energy: -44.865 bonds (distance) P-C4' energy: -49.993 flat angles C4'-P-C4' energy: -54.457 flat angles P-C4'-P energy: -23.260 tors. eta vs tors. theta energy: -17.123 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -488.289118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.289118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.089118 (E_RNA) where: Base-Base interactions energy: -233.102 where: short stacking energy: -117.159 Base-Backbone interact. energy: -1.206 local terms energy: -174.781413 where: bonds (distance) C4'-P energy: -45.578 bonds (distance) P-C4' energy: -60.663 flat angles C4'-P-C4' energy: -34.050 flat angles P-C4'-P energy: -19.082 tors. eta vs tors. theta energy: -15.408 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: 6 Temperature: 1.350000 Total energy: -373.294948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.294948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.494948 (E_RNA) where: Base-Base interactions energy: -181.270 where: short stacking energy: -94.785 Base-Backbone interact. energy: 0.015 local terms energy: -154.239544 where: bonds (distance) C4'-P energy: -45.504 bonds (distance) P-C4' energy: -45.243 flat angles C4'-P-C4' energy: -35.997 flat angles P-C4'-P energy: -28.710 tors. eta vs tors. theta energy: 1.214 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: 1, replica: 2 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -706.135999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.135999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.535999 (E_RNA) where: Base-Base interactions energy: -423.762 where: short stacking energy: -182.270 Base-Backbone interact. energy: -1.192 local terms energy: -259.581632 where: bonds (distance) C4'-P energy: -55.366 bonds (distance) P-C4' energy: -59.341 flat angles C4'-P-C4' energy: -59.796 flat angles P-C4'-P energy: -40.511 tors. eta vs tors. theta energy: -44.567 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: 2, replica: 1 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -691.836038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.836038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.036038 (E_RNA) where: Base-Base interactions energy: -419.973 where: short stacking energy: -197.721 Base-Backbone interact. energy: 0.693 local terms energy: -252.756012 where: bonds (distance) C4'-P energy: -62.350 bonds (distance) P-C4' energy: -61.283 flat angles C4'-P-C4' energy: -57.027 flat angles P-C4'-P energy: -27.620 tors. eta vs tors. theta energy: -44.476 Dist. restrs. and SS energy: -19.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -633.633524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.633524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.633524 (E_RNA) where: Base-Base interactions energy: -328.027 where: short stacking energy: -150.858 Base-Backbone interact. energy: -0.606 local terms energy: -224.000604 where: bonds (distance) C4'-P energy: -47.476 bonds (distance) P-C4' energy: -53.140 flat angles C4'-P-C4' energy: -53.782 flat angles P-C4'-P energy: -38.101 tors. eta vs tors. theta energy: -31.501 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: 4, replica: 8 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -686.927581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.927581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.527581 (E_RNA) where: Base-Base interactions energy: -387.714 where: short stacking energy: -186.582 Base-Backbone interact. energy: 1.505 local terms energy: -214.318149 where: bonds (distance) C4'-P energy: -51.542 bonds (distance) P-C4' energy: -54.039 flat angles C4'-P-C4' energy: -47.035 flat angles P-C4'-P energy: -28.210 tors. eta vs tors. theta energy: -33.491 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: 3 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -440.189710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.189710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.589710 (E_RNA) where: Base-Base interactions energy: -209.389 where: short stacking energy: -117.064 Base-Backbone interact. energy: -1.667 local terms energy: -216.533027 where: bonds (distance) C4'-P energy: -46.986 bonds (distance) P-C4' energy: -64.878 flat angles C4'-P-C4' energy: -56.949 flat angles P-C4'-P energy: -31.761 tors. eta vs tors. theta energy: -15.959 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: 6, replica: 9 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -738.271316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.271316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.871316 (E_RNA) where: Base-Base interactions energy: -407.752 where: short stacking energy: -166.775 Base-Backbone interact. energy: 0.291 local terms energy: -208.410054 where: bonds (distance) C4'-P energy: -47.625 bonds (distance) P-C4' energy: -51.448 flat angles C4'-P-C4' energy: -48.626 flat angles P-C4'-P energy: -20.729 tors. eta vs tors. theta energy: -39.982 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: 7, replica: 4 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -466.404816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.404816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.804816 (E_RNA) where: Base-Base interactions energy: -211.022 where: short stacking energy: -113.394 Base-Backbone interact. energy: 0.090 local terms energy: -188.872162 where: bonds (distance) C4'-P energy: -52.480 bonds (distance) P-C4' energy: -49.136 flat angles C4'-P-C4' energy: -43.641 flat angles P-C4'-P energy: -26.491 tors. eta vs tors. theta energy: -17.125 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: 8, replica: 10 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -571.629582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.629582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.029582 (E_RNA) where: Base-Base interactions energy: -293.758 where: short stacking energy: -124.826 Base-Backbone interact. energy: 1.184 local terms energy: -185.455645 where: bonds (distance) C4'-P energy: -52.883 bonds (distance) P-C4' energy: -43.910 flat angles C4'-P-C4' energy: -45.373 flat angles P-C4'-P energy: -26.708 tors. eta vs tors. theta energy: -16.582 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: 9, replica: 7 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -549.732670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.732670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.732670 (E_RNA) where: Base-Base interactions energy: -289.548 where: short stacking energy: -137.563 Base-Backbone interact. energy: -1.283 local terms energy: -177.901249 where: bonds (distance) C4'-P energy: -35.197 bonds (distance) P-C4' energy: -44.843 flat angles C4'-P-C4' energy: -45.469 flat angles P-C4'-P energy: -34.319 tors. eta vs tors. theta energy: -18.073 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: 10, replica: 6 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -347.871929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.871929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.871929 (E_RNA) where: Base-Base interactions energy: -161.582 where: short stacking energy: -92.594 Base-Backbone interact. energy: 0.787 local terms energy: -151.076300 where: bonds (distance) C4'-P energy: -38.364 bonds (distance) P-C4' energy: -48.912 flat angles C4'-P-C4' energy: -40.390 flat angles P-C4'-P energy: -16.426 tors. eta vs tors. theta energy: -6.984 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -723.981712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.981712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.181712 (E_RNA) where: Base-Base interactions energy: -438.986 where: short stacking energy: -190.535 Base-Backbone interact. energy: -1.100 local terms energy: -255.095348 where: bonds (distance) C4'-P energy: -49.741 bonds (distance) P-C4' energy: -55.239 flat angles C4'-P-C4' energy: -61.925 flat angles P-C4'-P energy: -43.515 tors. eta vs tors. theta energy: -44.676 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: 2, replica: 1 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -665.315711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.315711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.915711 (E_RNA) where: Base-Base interactions energy: -393.526 where: short stacking energy: -174.297 Base-Backbone interact. energy: 1.002 local terms energy: -249.391880 where: bonds (distance) C4'-P energy: -50.497 bonds (distance) P-C4' energy: -56.522 flat angles C4'-P-C4' energy: -60.879 flat angles P-C4'-P energy: -36.566 tors. eta vs tors. theta energy: -44.928 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: 8 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -793.913483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.913483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.113483 (E_RNA) where: Base-Base interactions energy: -424.967 where: short stacking energy: -200.824 Base-Backbone interact. energy: 0.002 local terms energy: -268.148662 where: bonds (distance) C4'-P energy: -61.556 bonds (distance) P-C4' energy: -55.206 flat angles C4'-P-C4' energy: -57.058 flat angles P-C4'-P energy: -41.364 tors. eta vs tors. theta energy: -52.965 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -638.512593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.512593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.712593 (E_RNA) where: Base-Base interactions energy: -338.094 where: short stacking energy: -142.832 Base-Backbone interact. energy: 0.748 local terms energy: -209.367155 where: bonds (distance) C4'-P energy: -54.530 bonds (distance) P-C4' energy: -53.218 flat angles C4'-P-C4' energy: -45.804 flat angles P-C4'-P energy: -32.697 tors. eta vs tors. theta energy: -23.118 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -813.313324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.313324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.913324 (E_RNA) where: Base-Base interactions energy: -458.273 where: short stacking energy: -192.308 Base-Backbone interact. energy: 2.395 local terms energy: -226.035338 where: bonds (distance) C4'-P energy: -52.609 bonds (distance) P-C4' energy: -41.396 flat angles C4'-P-C4' energy: -46.296 flat angles P-C4'-P energy: -38.317 tors. eta vs tors. theta energy: -47.416 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -412.933958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.933958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.333958 (E_RNA) where: Base-Base interactions energy: -197.715 where: short stacking energy: -127.798 Base-Backbone interact. energy: -1.039 local terms energy: -201.580406 where: bonds (distance) C4'-P energy: -40.491 bonds (distance) P-C4' energy: -55.111 flat angles C4'-P-C4' energy: -52.714 flat angles P-C4'-P energy: -31.830 tors. eta vs tors. theta energy: -21.434 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: 7, replica: 10 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -609.822236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.822236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.422236 (E_RNA) where: Base-Base interactions energy: -318.991 where: short stacking energy: -140.105 Base-Backbone interact. energy: 7.083 local terms energy: -202.515093 where: bonds (distance) C4'-P energy: -42.414 bonds (distance) P-C4' energy: -59.703 flat angles C4'-P-C4' energy: -49.420 flat angles P-C4'-P energy: -30.719 tors. eta vs tors. theta energy: -20.260 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: 4 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -460.156415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.156415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.956415 (E_RNA) where: Base-Base interactions energy: -209.019 where: short stacking energy: -92.574 Base-Backbone interact. energy: 0.565 local terms energy: -181.503317 where: bonds (distance) C4'-P energy: -48.352 bonds (distance) P-C4' energy: -49.932 flat angles C4'-P-C4' energy: -40.723 flat angles P-C4'-P energy: -27.921 tors. eta vs tors. theta energy: -14.575 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: 7 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -571.172530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.172530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.172530 (E_RNA) where: Base-Base interactions energy: -293.047 where: short stacking energy: -119.134 Base-Backbone interact. energy: 0.303 local terms energy: -170.428769 where: bonds (distance) C4'-P energy: -34.062 bonds (distance) P-C4' energy: -51.452 flat angles C4'-P-C4' energy: -44.991 flat angles P-C4'-P energy: -28.909 tors. eta vs tors. theta energy: -11.014 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: 8 Temperature: 1.350000 Total energy: -418.687425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.687425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.687425 (E_RNA) where: Base-Base interactions energy: -192.002 where: short stacking energy: -113.109 Base-Backbone interact. energy: -0.865 local terms energy: -189.820214 where: bonds (distance) C4'-P energy: -47.598 bonds (distance) P-C4' energy: -49.144 flat angles C4'-P-C4' energy: -48.546 flat angles P-C4'-P energy: -21.265 tors. eta vs tors. theta energy: -23.267 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -706.831297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.831297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.831297 (E_RNA) where: Base-Base interactions energy: -426.379 where: short stacking energy: -223.407 Base-Backbone interact. energy: 1.708 local terms energy: -255.160171 where: bonds (distance) C4'-P energy: -56.380 bonds (distance) P-C4' energy: -53.633 flat angles C4'-P-C4' energy: -54.158 flat angles P-C4'-P energy: -39.218 tors. eta vs tors. theta energy: -51.771 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: 2, replica: 8 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -834.664722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.664722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.864722 (E_RNA) where: Base-Base interactions energy: -460.285 where: short stacking energy: -211.720 Base-Backbone interact. energy: -0.941 local terms energy: -272.639077 where: bonds (distance) C4'-P energy: -59.341 bonds (distance) P-C4' energy: -57.641 flat angles C4'-P-C4' energy: -55.428 flat angles P-C4'-P energy: -40.925 tors. eta vs tors. theta energy: -59.304 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -697.243224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.243224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.643224 (E_RNA) where: Base-Base interactions energy: -430.963 where: short stacking energy: -199.759 Base-Backbone interact. energy: -1.750 local terms energy: -233.931170 where: bonds (distance) C4'-P energy: -52.501 bonds (distance) P-C4' energy: -51.919 flat angles C4'-P-C4' energy: -48.684 flat angles P-C4'-P energy: -34.935 tors. eta vs tors. theta energy: -45.891 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: 4, replica: 9 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -831.555922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.555922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.755922 (E_RNA) where: Base-Base interactions energy: -446.855 where: short stacking energy: -177.849 Base-Backbone interact. energy: -1.274 local terms energy: -246.626506 where: bonds (distance) C4'-P energy: -58.647 bonds (distance) P-C4' energy: -48.003 flat angles C4'-P-C4' energy: -45.206 flat angles P-C4'-P energy: -42.983 tors. eta vs tors. theta energy: -51.788 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -662.611913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.611913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.211913 (E_RNA) where: Base-Base interactions energy: -344.573 where: short stacking energy: -158.310 Base-Backbone interact. energy: 4.909 local terms energy: -218.547663 where: bonds (distance) C4'-P energy: -50.691 bonds (distance) P-C4' energy: -49.943 flat angles C4'-P-C4' energy: -40.966 flat angles P-C4'-P energy: -37.108 tors. eta vs tors. theta energy: -39.840 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -650.171217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.171217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.571217 (E_RNA) where: Base-Base interactions energy: -346.472 where: short stacking energy: -127.769 Base-Backbone interact. energy: -0.932 local terms energy: -191.166751 where: bonds (distance) C4'-P energy: -48.481 bonds (distance) P-C4' energy: -57.733 flat angles C4'-P-C4' energy: -32.964 flat angles P-C4'-P energy: -37.749 tors. eta vs tors. theta energy: -14.238 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: 3 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -370.686756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.686756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.486756 (E_RNA) where: Base-Base interactions energy: -178.830 where: short stacking energy: -111.094 Base-Backbone interact. energy: 0.289 local terms energy: -175.945285 where: bonds (distance) C4'-P energy: -46.291 bonds (distance) P-C4' energy: -55.163 flat angles C4'-P-C4' energy: -44.008 flat angles P-C4'-P energy: -16.492 tors. eta vs tors. theta energy: -13.992 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: 8, replica: 7 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -678.708588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.708588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.708588 (E_RNA) where: Base-Base interactions energy: -364.373 where: short stacking energy: -158.791 Base-Backbone interact. energy: -0.876 local terms energy: -205.459187 where: bonds (distance) C4'-P energy: -49.707 bonds (distance) P-C4' energy: -52.524 flat angles C4'-P-C4' energy: -37.596 flat angles P-C4'-P energy: -26.252 tors. eta vs tors. theta energy: -39.380 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: 4 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -478.502220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.502220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.302220 (E_RNA) where: Base-Base interactions energy: -231.344 where: short stacking energy: -94.867 Base-Backbone interact. energy: 0.520 local terms energy: -150.478946 where: bonds (distance) C4'-P energy: -42.147 bonds (distance) P-C4' energy: -46.340 flat angles C4'-P-C4' energy: -25.647 flat angles P-C4'-P energy: -33.596 tors. eta vs tors. theta energy: -2.748 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: 9 Temperature: 1.350000 Total energy: -384.019018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.019018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.219018 (E_RNA) where: Base-Base interactions energy: -183.105 where: short stacking energy: -102.523 Base-Backbone interact. energy: 0.004 local terms energy: -163.117825 where: bonds (distance) C4'-P energy: -56.605 bonds (distance) P-C4' energy: -38.700 flat angles C4'-P-C4' energy: -38.810 flat angles P-C4'-P energy: -14.608 tors. eta vs tors. theta energy: -14.395 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: 1, replica: 8 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -862.875294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.875294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.075294 (E_RNA) where: Base-Base interactions energy: -480.904 where: short stacking energy: -229.500 Base-Backbone interact. energy: -0.346 local terms energy: -280.825601 where: bonds (distance) C4'-P energy: -59.908 bonds (distance) P-C4' energy: -54.408 flat angles C4'-P-C4' energy: -61.014 flat angles P-C4'-P energy: -43.417 tors. eta vs tors. theta energy: -62.079 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: 2, replica: 2 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -747.469520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.469520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.269520 (E_RNA) where: Base-Base interactions energy: -454.563 where: short stacking energy: -211.717 Base-Backbone interact. energy: -0.982 local terms energy: -248.724574 where: bonds (distance) C4'-P energy: -47.992 bonds (distance) P-C4' energy: -60.226 flat angles C4'-P-C4' energy: -54.737 flat angles P-C4'-P energy: -34.798 tors. eta vs tors. theta energy: -50.972 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: 3, replica: 9 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -880.240881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.240881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.240881 (E_RNA) where: Base-Base interactions energy: -503.016 where: short stacking energy: -216.995 Base-Backbone interact. energy: -2.653 local terms energy: -239.572164 where: bonds (distance) C4'-P energy: -53.062 bonds (distance) P-C4' energy: -50.842 flat angles C4'-P-C4' energy: -49.876 flat angles P-C4'-P energy: -35.953 tors. eta vs tors. theta energy: -49.840 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -672.988623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.988623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.788623 (E_RNA) where: Base-Base interactions energy: -402.518 where: short stacking energy: -174.921 Base-Backbone interact. energy: -1.377 local terms energy: -225.894020 where: bonds (distance) C4'-P energy: -57.627 bonds (distance) P-C4' energy: -57.864 flat angles C4'-P-C4' energy: -46.731 flat angles P-C4'-P energy: -28.190 tors. eta vs tors. theta energy: -35.482 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: 5, replica: 10 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -702.382257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.382257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.582257 (E_RNA) where: Base-Base interactions energy: -386.399 where: short stacking energy: -165.548 Base-Backbone interact. energy: 2.668 local terms energy: -199.851247 where: bonds (distance) C4'-P energy: -50.961 bonds (distance) P-C4' energy: -53.211 flat angles C4'-P-C4' energy: -38.851 flat angles P-C4'-P energy: -32.438 tors. eta vs tors. theta energy: -24.390 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. 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: -695.384897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.384897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.184897 (E_RNA) where: Base-Base interactions energy: -369.077 where: short stacking energy: -140.109 Base-Backbone interact. energy: -0.904 local terms energy: -210.203699 where: bonds (distance) C4'-P energy: -56.894 bonds (distance) P-C4' energy: -57.179 flat angles C4'-P-C4' energy: -44.802 flat angles P-C4'-P energy: -30.573 tors. eta vs tors. theta energy: -20.755 Dist. restrs. and SS energy: -115.200 (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: 10 Temperature: 1.200000 Total energy: -705.017919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.017919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.617919 (E_RNA) where: Base-Base interactions energy: -372.225 where: short stacking energy: -154.052 Base-Backbone interact. energy: -0.888 local terms energy: -209.504646 where: bonds (distance) C4'-P energy: -58.678 bonds (distance) P-C4' energy: -45.747 flat angles C4'-P-C4' energy: -44.210 flat angles P-C4'-P energy: -30.152 tors. eta vs tors. theta energy: -30.717 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: 8, replica: 3 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -354.140364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.140364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.740364 (E_RNA) where: Base-Base interactions energy: -176.690 where: short stacking energy: -111.830 Base-Backbone interact. energy: -0.975 local terms energy: -162.075299 where: bonds (distance) C4'-P energy: -49.413 bonds (distance) P-C4' energy: -38.517 flat angles C4'-P-C4' energy: -39.448 flat angles P-C4'-P energy: -23.603 tors. eta vs tors. theta energy: -11.094 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: 9, replica: 4 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -558.575814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.575814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.175814 (E_RNA) where: Base-Base interactions energy: -299.065 where: short stacking energy: -120.377 Base-Backbone interact. energy: 3.341 local terms energy: -158.450880 where: bonds (distance) C4'-P energy: -45.417 bonds (distance) P-C4' energy: -33.106 flat angles C4'-P-C4' energy: -52.122 flat angles P-C4'-P energy: -22.026 tors. eta vs tors. theta energy: -5.781 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: 10 Temperature: 1.350000 Total energy: -375.371018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.371018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.571018 (E_RNA) where: Base-Base interactions energy: -179.416 where: short stacking energy: -93.314 Base-Backbone interact. energy: -2.179 local terms energy: -155.975734 where: bonds (distance) C4'-P energy: -40.914 bonds (distance) P-C4' energy: -40.672 flat angles C4'-P-C4' energy: -35.097 flat angles P-C4'-P energy: -33.992 tors. eta vs tors. theta energy: -5.301 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: 1, replica: 8 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -883.158252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.158252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.358252 (E_RNA) where: Base-Base interactions energy: -494.442 where: short stacking energy: -249.881 Base-Backbone interact. energy: -0.658 local terms energy: -287.257952 where: bonds (distance) C4'-P energy: -53.084 bonds (distance) P-C4' energy: -59.613 flat angles C4'-P-C4' energy: -64.840 flat angles P-C4'-P energy: -38.827 tors. eta vs tors. theta energy: -70.894 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: 2, replica: 9 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -963.216076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.216076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.816076 (E_RNA) where: Base-Base interactions energy: -573.890 where: short stacking energy: -249.756 Base-Backbone interact. energy: 0.639 local terms energy: -258.564559 where: bonds (distance) C4'-P energy: -28.961 bonds (distance) P-C4' energy: -53.178 flat angles C4'-P-C4' energy: -64.052 flat angles P-C4'-P energy: -45.291 tors. eta vs tors. theta energy: -67.083 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -712.796965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.796965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.796965 (E_RNA) where: Base-Base interactions energy: -434.122 where: short stacking energy: -193.733 Base-Backbone interact. energy: -0.152 local terms energy: -233.522527 where: bonds (distance) C4'-P energy: -48.827 bonds (distance) P-C4' energy: -53.036 flat angles C4'-P-C4' energy: -56.788 flat angles P-C4'-P energy: -37.023 tors. eta vs tors. theta energy: -37.849 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: 4, replica: 10 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -755.362691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.362691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.162691 (E_RNA) where: Base-Base interactions energy: -411.317 where: short stacking energy: -172.216 Base-Backbone interact. energy: -0.930 local terms energy: -227.916374 where: bonds (distance) C4'-P energy: -51.362 bonds (distance) P-C4' energy: -53.005 flat angles C4'-P-C4' energy: -54.588 flat angles P-C4'-P energy: -37.305 tors. eta vs tors. theta energy: -31.656 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: 1 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -660.083592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.083592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.483592 (E_RNA) where: Base-Base interactions energy: -408.920 where: short stacking energy: -176.706 Base-Backbone interact. energy: -0.738 local terms energy: -201.825694 where: bonds (distance) C4'-P energy: -47.644 bonds (distance) P-C4' energy: -40.559 flat angles C4'-P-C4' energy: -40.063 flat angles P-C4'-P energy: -36.346 tors. eta vs tors. theta energy: -37.214 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: 6, replica: 7 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -762.825784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.825784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.025784 (E_RNA) where: Base-Base interactions energy: -423.375 where: short stacking energy: -179.213 Base-Backbone interact. energy: 2.004 local terms energy: -222.655145 where: bonds (distance) C4'-P energy: -57.189 bonds (distance) P-C4' energy: -53.242 flat angles C4'-P-C4' energy: -45.925 flat angles P-C4'-P energy: -29.297 tors. eta vs tors. theta energy: -37.002 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -715.280946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.280946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.080946 (E_RNA) where: Base-Base interactions energy: -389.232 where: short stacking energy: -165.639 Base-Backbone interact. energy: -0.875 local terms energy: -200.974208 where: bonds (distance) C4'-P energy: -35.556 bonds (distance) P-C4' energy: -51.290 flat angles C4'-P-C4' energy: -46.914 flat angles P-C4'-P energy: -22.475 tors. eta vs tors. theta energy: -44.740 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -643.166585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.166585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.566585 (E_RNA) where: Base-Base interactions energy: -333.203 where: short stacking energy: -129.327 Base-Backbone interact. energy: -1.745 local terms energy: -187.618868 where: bonds (distance) C4'-P energy: -43.163 bonds (distance) P-C4' energy: -44.799 flat angles C4'-P-C4' energy: -40.038 flat angles P-C4'-P energy: -36.469 tors. eta vs tors. theta energy: -23.150 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: 9, replica: 3 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -353.299026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.299026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.899026 (E_RNA) where: Base-Base interactions energy: -171.330 where: short stacking energy: -95.035 Base-Backbone interact. energy: 1.559 local terms energy: -151.128648 where: bonds (distance) C4'-P energy: -36.737 bonds (distance) P-C4' energy: -45.709 flat angles C4'-P-C4' energy: -44.953 flat angles P-C4'-P energy: -16.731 tors. eta vs tors. theta energy: -6.998 Dist. restrs. and SS energy: -32.400 (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: 11 Temperature: 1.350000 Total energy: -390.480635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.480635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.880635 (E_RNA) where: Base-Base interactions energy: -186.590 where: short stacking energy: -93.806 Base-Backbone interact. energy: -2.112 local terms energy: -162.179250 where: bonds (distance) C4'-P energy: -41.286 bonds (distance) P-C4' energy: -43.722 flat angles C4'-P-C4' energy: -41.092 flat angles P-C4'-P energy: -25.366 tors. eta vs tors. theta energy: -10.713 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: 1, replica: 9 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -987.546933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.546933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.346933 (E_RNA) where: Base-Base interactions energy: -576.373 where: short stacking energy: -247.746 Base-Backbone interact. energy: -1.078 local terms energy: -276.896232 where: bonds (distance) C4'-P energy: -57.852 bonds (distance) P-C4' energy: -51.221 flat angles C4'-P-C4' energy: -63.560 flat angles P-C4'-P energy: -36.928 tors. eta vs tors. theta energy: -67.335 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -885.631417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.631417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.431417 (E_RNA) where: Base-Base interactions energy: -497.006 where: short stacking energy: -246.760 Base-Backbone interact. energy: -1.354 local terms energy: -290.071482 where: bonds (distance) C4'-P energy: -46.713 bonds (distance) P-C4' energy: -57.861 flat angles C4'-P-C4' energy: -65.400 flat angles P-C4'-P energy: -43.723 tors. eta vs tors. theta energy: -76.374 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: 3, replica: 10 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -787.367165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.367165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.767165 (E_RNA) where: Base-Base interactions energy: -433.918 where: short stacking energy: -184.962 Base-Backbone interact. energy: -3.183 local terms energy: -229.665820 where: bonds (distance) C4'-P energy: -49.600 bonds (distance) P-C4' energy: -53.625 flat angles C4'-P-C4' energy: -56.447 flat angles P-C4'-P energy: -35.535 tors. eta vs tors. theta energy: -34.458 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: 4, replica: 2 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -761.486652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.486652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.086652 (E_RNA) where: Base-Base interactions energy: -458.084 where: short stacking energy: -202.687 Base-Backbone interact. energy: -0.100 local terms energy: -252.902639 where: bonds (distance) C4'-P energy: -56.971 bonds (distance) P-C4' energy: -54.785 flat angles C4'-P-C4' energy: -60.300 flat angles P-C4'-P energy: -33.133 tors. eta vs tors. theta energy: -47.713 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -829.925742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.925742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.725742 (E_RNA) where: Base-Base interactions energy: -472.573 where: short stacking energy: -208.296 Base-Backbone interact. energy: -0.756 local terms energy: -232.396155 where: bonds (distance) C4'-P energy: -47.739 bonds (distance) P-C4' energy: -33.598 flat angles C4'-P-C4' energy: -51.709 flat angles P-C4'-P energy: -44.560 tors. eta vs tors. theta energy: -54.790 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -608.716831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.716831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.716831 (E_RNA) where: Base-Base interactions energy: -339.124 where: short stacking energy: -163.876 Base-Backbone interact. energy: -0.298 local terms energy: -215.295607 where: bonds (distance) C4'-P energy: -49.833 bonds (distance) P-C4' energy: -51.331 flat angles C4'-P-C4' energy: -52.245 flat angles P-C4'-P energy: -31.656 tors. eta vs tors. theta energy: -30.230 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: 7, replica: 5 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -773.146476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.146476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.346476 (E_RNA) where: Base-Base interactions energy: -406.467 where: short stacking energy: -174.168 Base-Backbone interact. energy: -0.710 local terms energy: -238.168782 where: bonds (distance) C4'-P energy: -41.450 bonds (distance) P-C4' energy: -59.863 flat angles C4'-P-C4' energy: -52.586 flat angles P-C4'-P energy: -33.745 tors. eta vs tors. theta energy: -50.526 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -657.646237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.646237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.446237 (E_RNA) where: Base-Base interactions energy: -345.434 where: short stacking energy: -153.415 Base-Backbone interact. energy: 0.654 local terms energy: -197.666149 where: bonds (distance) C4'-P energy: -51.340 bonds (distance) P-C4' energy: -58.256 flat angles C4'-P-C4' energy: -38.333 flat angles P-C4'-P energy: -29.305 tors. eta vs tors. theta energy: -20.433 Dist. restrs. and SS energy: -115.200 (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: 12 Temperature: 1.300000 Total energy: -374.058085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.058085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.258085 (E_RNA) where: Base-Base interactions energy: -180.828 where: short stacking energy: -79.098 Base-Backbone interact. energy: -1.397 local terms energy: -154.033616 where: bonds (distance) C4'-P energy: -45.420 bonds (distance) P-C4' energy: -44.855 flat angles C4'-P-C4' energy: -43.931 flat angles P-C4'-P energy: -19.249 tors. eta vs tors. theta energy: -0.578 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: 3 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -325.167113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.167113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.367113 (E_RNA) where: Base-Base interactions energy: -146.345 where: short stacking energy: -74.232 Base-Backbone interact. energy: -2.775 local terms energy: -147.247125 where: bonds (distance) C4'-P energy: -30.213 bonds (distance) P-C4' energy: -52.316 flat angles C4'-P-C4' energy: -45.470 flat angles P-C4'-P energy: -24.992 tors. eta vs tors. theta energy: 5.744 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: 9 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -979.529876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.529876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.329876 (E_RNA) where: Base-Base interactions energy: -569.773 where: short stacking energy: -242.159 Base-Backbone interact. energy: 4.264 local terms energy: -280.820962 where: bonds (distance) C4'-P energy: -54.694 bonds (distance) P-C4' energy: -60.817 flat angles C4'-P-C4' energy: -60.445 flat angles P-C4'-P energy: -42.982 tors. eta vs tors. theta energy: -61.883 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -865.314842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.314842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.314842 (E_RNA) where: Base-Base interactions energy: -494.020 where: short stacking energy: -232.304 Base-Backbone interact. energy: -1.085 local terms energy: -271.209624 where: bonds (distance) C4'-P energy: -50.911 bonds (distance) P-C4' energy: -59.075 flat angles C4'-P-C4' energy: -59.250 flat angles P-C4'-P energy: -37.731 tors. eta vs tors. theta energy: -64.243 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: 3, replica: 10 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -822.445830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.445830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.445830 (E_RNA) where: Base-Base interactions energy: -479.146 where: short stacking energy: -204.002 Base-Backbone interact. energy: 0.270 local terms energy: -226.569321 where: bonds (distance) C4'-P energy: -44.147 bonds (distance) P-C4' energy: -56.825 flat angles C4'-P-C4' energy: -42.207 flat angles P-C4'-P energy: -35.579 tors. eta vs tors. theta energy: -47.811 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: 4, replica: 7 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -856.277238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.277238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.677238 (E_RNA) where: Base-Base interactions energy: -479.903 where: short stacking energy: -191.951 Base-Backbone interact. energy: -1.239 local terms energy: -254.535328 where: bonds (distance) C4'-P energy: -53.515 bonds (distance) P-C4' energy: -51.463 flat angles C4'-P-C4' energy: -55.067 flat angles P-C4'-P energy: -41.363 tors. eta vs tors. theta energy: -53.126 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: 5, replica: 2 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -704.384886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.384886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.584886 (E_RNA) where: Base-Base interactions energy: -445.827 where: short stacking energy: -197.527 Base-Backbone interact. energy: 0.743 local terms energy: -212.500420 where: bonds (distance) C4'-P energy: -51.541 bonds (distance) P-C4' energy: -37.520 flat angles C4'-P-C4' energy: -49.618 flat angles P-C4'-P energy: -25.454 tors. eta vs tors. theta energy: -48.367 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: 13 Temperature: 1.150000 Total energy: -782.588660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.588660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.788660 (E_RNA) where: Base-Base interactions energy: -435.999 where: short stacking energy: -174.305 Base-Backbone interact. energy: -0.676 local terms energy: -227.113889 where: bonds (distance) C4'-P energy: -55.531 bonds (distance) P-C4' energy: -47.750 flat angles C4'-P-C4' energy: -43.832 flat angles P-C4'-P energy: -33.001 tors. eta vs tors. theta energy: -47.000 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: 7, replica: 1 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -560.641231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.641231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.441231 (E_RNA) where: Base-Base interactions energy: -302.032 where: short stacking energy: -134.564 Base-Backbone interact. energy: 3.011 local terms energy: -200.420492 where: bonds (distance) C4'-P energy: -27.652 bonds (distance) P-C4' energy: -55.126 flat angles C4'-P-C4' energy: -52.684 flat angles P-C4'-P energy: -35.446 tors. eta vs tors. theta energy: -29.513 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: 8, replica: 4 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -665.916411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.916411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.916411 (E_RNA) where: Base-Base interactions energy: -344.284 where: short stacking energy: -135.488 Base-Backbone interact. energy: -0.276 local terms energy: -195.357061 where: bonds (distance) C4'-P energy: -60.049 bonds (distance) P-C4' energy: -47.291 flat angles C4'-P-C4' energy: -44.390 flat angles P-C4'-P energy: -23.694 tors. eta vs tors. theta energy: -19.933 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -382.461921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.461921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.461921 (E_RNA) where: Base-Base interactions energy: -180.279 where: short stacking energy: -105.901 Base-Backbone interact. energy: 1.435 local terms energy: -167.617727 where: bonds (distance) C4'-P energy: -37.834 bonds (distance) P-C4' energy: -55.007 flat angles C4'-P-C4' energy: -33.632 flat angles P-C4'-P energy: -29.282 tors. eta vs tors. theta energy: -11.864 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -377.574387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.574387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.974387 (E_RNA) where: Base-Base interactions energy: -161.130 where: short stacking energy: -75.909 Base-Backbone interact. energy: -0.109 local terms energy: -167.735401 where: bonds (distance) C4'-P energy: -33.998 bonds (distance) P-C4' energy: -57.958 flat angles C4'-P-C4' energy: -38.660 flat angles P-C4'-P energy: -27.782 tors. eta vs tors. theta energy: -9.337 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: 1, replica: 9 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -987.723067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.723067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.523067 (E_RNA) where: Base-Base interactions energy: -579.773 where: short stacking energy: -225.414 Base-Backbone interact. energy: -1.701 local terms energy: -273.049348 where: bonds (distance) C4'-P energy: -57.305 bonds (distance) P-C4' energy: -58.091 flat angles C4'-P-C4' energy: -60.773 flat angles P-C4'-P energy: -36.970 tors. eta vs tors. theta energy: -59.910 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -883.872875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.872875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.872875 (E_RNA) where: Base-Base interactions energy: -502.216 where: short stacking energy: -237.710 Base-Backbone interact. energy: 0.199 local terms energy: -282.856111 where: bonds (distance) C4'-P energy: -62.393 bonds (distance) P-C4' energy: -53.350 flat angles C4'-P-C4' energy: -57.940 flat angles P-C4'-P energy: -42.523 tors. eta vs tors. theta energy: -66.649 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: 3, replica: 7 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -914.472364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.472364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.672364 (E_RNA) where: Base-Base interactions energy: -531.514 where: short stacking energy: -226.888 Base-Backbone interact. energy: -0.640 local terms energy: -254.518280 where: bonds (distance) C4'-P energy: -58.384 bonds (distance) P-C4' energy: -49.181 flat angles C4'-P-C4' energy: -53.736 flat angles P-C4'-P energy: -32.779 tors. eta vs tors. theta energy: -60.439 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -867.070685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.070685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.870685 (E_RNA) where: Base-Base interactions energy: -492.422 where: short stacking energy: -190.405 Base-Backbone interact. energy: -1.415 local terms energy: -258.033604 where: bonds (distance) C4'-P energy: -56.411 bonds (distance) P-C4' energy: -58.107 flat angles C4'-P-C4' energy: -64.843 flat angles P-C4'-P energy: -37.861 tors. eta vs tors. theta energy: -40.812 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -811.221376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.221376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.421376 (E_RNA) where: Base-Base interactions energy: -444.363 where: short stacking energy: -175.064 Base-Backbone interact. energy: -1.189 local terms energy: -237.869053 where: bonds (distance) C4'-P energy: -54.585 bonds (distance) P-C4' energy: -61.307 flat angles C4'-P-C4' energy: -52.540 flat angles P-C4'-P energy: -27.224 tors. eta vs tors. theta energy: -42.212 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -580.022360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.022360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.222360 (E_RNA) where: Base-Base interactions energy: -330.849 where: short stacking energy: -142.361 Base-Backbone interact. energy: -1.348 local terms energy: -201.025956 where: bonds (distance) C4'-P energy: -46.067 bonds (distance) P-C4' energy: -49.456 flat angles C4'-P-C4' energy: -51.301 flat angles P-C4'-P energy: -29.740 tors. eta vs tors. theta energy: -24.461 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: 7, replica: 4 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -671.469611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.469611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.069611 (E_RNA) where: Base-Base interactions energy: -382.351 where: short stacking energy: -158.638 Base-Backbone interact. energy: -0.467 local terms energy: -166.251735 where: bonds (distance) C4'-P energy: -41.655 bonds (distance) P-C4' energy: -34.390 flat angles C4'-P-C4' energy: -36.007 flat angles P-C4'-P energy: -31.433 tors. eta vs tors. theta energy: -22.767 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: 8, replica: 1 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -510.134762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.134762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.534762 (E_RNA) where: Base-Base interactions energy: -303.468 where: short stacking energy: -131.170 Base-Backbone interact. energy: 0.449 local terms energy: -158.515671 where: bonds (distance) C4'-P energy: -46.981 bonds (distance) P-C4' energy: -40.197 flat angles C4'-P-C4' energy: -35.052 flat angles P-C4'-P energy: -20.356 tors. eta vs tors. theta energy: -15.929 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: 9, replica: 3 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -477.902377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.902377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.102377 (E_RNA) where: Base-Base interactions energy: -239.496 where: short stacking energy: -116.288 Base-Backbone interact. energy: 4.120 local terms energy: -177.725953 where: bonds (distance) C4'-P energy: -59.395 bonds (distance) P-C4' energy: -43.274 flat angles C4'-P-C4' energy: -49.085 flat angles P-C4'-P energy: -16.893 tors. eta vs tors. theta energy: -9.079 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: 14 Temperature: 1.350000 Total energy: -399.871469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.871469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.271469 (E_RNA) where: Base-Base interactions energy: -169.489 where: short stacking energy: -68.740 Base-Backbone interact. energy: 1.893 local terms energy: -165.675815 where: bonds (distance) C4'-P energy: -47.546 bonds (distance) P-C4' energy: -54.803 flat angles C4'-P-C4' energy: -41.216 flat angles P-C4'-P energy: -19.928 tors. eta vs tors. theta energy: -2.184 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: 9 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -992.156865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.156865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.156865 (E_RNA) where: Base-Base interactions energy: -597.260 where: short stacking energy: -249.270 Base-Backbone interact. energy: -0.786 local terms energy: -259.111385 where: bonds (distance) C4'-P energy: -52.279 bonds (distance) P-C4' energy: -49.117 flat angles C4'-P-C4' energy: -63.356 flat angles P-C4'-P energy: -34.633 tors. eta vs tors. theta energy: -59.727 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -928.055360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.055360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.455360 (E_RNA) where: Base-Base interactions energy: -540.282 where: short stacking energy: -235.533 Base-Backbone interact. energy: -0.875 local terms energy: -257.298470 where: bonds (distance) C4'-P energy: -53.707 bonds (distance) P-C4' energy: -55.463 flat angles C4'-P-C4' energy: -56.959 flat angles P-C4'-P energy: -28.349 tors. eta vs tors. theta energy: -62.821 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -862.880671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.880671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.680671 (E_RNA) where: Base-Base interactions energy: -479.851 where: short stacking energy: -219.920 Base-Backbone interact. energy: -2.666 local terms energy: -283.163832 where: bonds (distance) C4'-P energy: -54.065 bonds (distance) P-C4' energy: -58.303 flat angles C4'-P-C4' energy: -60.644 flat angles P-C4'-P energy: -49.147 tors. eta vs tors. theta energy: -61.005 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: 4, replica: 10 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -838.023050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.023050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.023050 (E_RNA) where: Base-Base interactions energy: -513.050 where: short stacking energy: -209.524 Base-Backbone interact. energy: 1.152 local terms energy: -209.124975 where: bonds (distance) C4'-P energy: -43.369 bonds (distance) P-C4' energy: -49.950 flat angles C4'-P-C4' energy: -35.778 flat angles P-C4'-P energy: -30.311 tors. eta vs tors. theta energy: -49.718 Dist. restrs. and SS energy: -117.000 (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: 15 Temperature: 1.100000 Total energy: -883.309376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.309376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.909376 (E_RNA) where: Base-Base interactions energy: -511.729 where: short stacking energy: -201.691 Base-Backbone interact. energy: -2.490 local terms energy: -246.690066 where: bonds (distance) C4'-P energy: -50.635 bonds (distance) P-C4' energy: -52.167 flat angles C4'-P-C4' energy: -56.948 flat angles P-C4'-P energy: -30.273 tors. eta vs tors. theta energy: -56.667 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -731.753132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.753132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.353132 (E_RNA) where: Base-Base interactions energy: -380.394 where: short stacking energy: -165.498 Base-Backbone interact. energy: -0.514 local terms energy: -219.444600 where: bonds (distance) C4'-P energy: -36.144 bonds (distance) P-C4' energy: -53.500 flat angles C4'-P-C4' energy: -51.639 flat angles P-C4'-P energy: -31.108 tors. eta vs tors. theta energy: -47.054 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -546.927734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.927734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.727734 (E_RNA) where: Base-Base interactions energy: -315.483 where: short stacking energy: -138.102 Base-Backbone interact. energy: 1.008 local terms energy: -189.253213 where: bonds (distance) C4'-P energy: -36.744 bonds (distance) P-C4' energy: -47.376 flat angles C4'-P-C4' energy: -52.061 flat angles P-C4'-P energy: -31.383 tors. eta vs tors. theta energy: -21.691 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: 3 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -509.837606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.837606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.837606 (E_RNA) where: Base-Base interactions energy: -266.696 where: short stacking energy: -116.621 Base-Backbone interact. energy: 2.223 local terms energy: -173.363894 where: bonds (distance) C4'-P energy: -36.564 bonds (distance) P-C4' energy: -49.924 flat angles C4'-P-C4' energy: -49.371 flat angles P-C4'-P energy: -31.377 tors. eta vs tors. theta energy: -6.127 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: 1 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -480.897887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.897887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.697887 (E_RNA) where: Base-Base interactions energy: -250.606 where: short stacking energy: -101.288 Base-Backbone interact. energy: -1.607 local terms energy: -176.484675 where: bonds (distance) C4'-P energy: -35.609 bonds (distance) P-C4' energy: -56.900 flat angles C4'-P-C4' energy: -43.651 flat angles P-C4'-P energy: -28.500 tors. eta vs tors. theta energy: -11.824 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: 10, replica: 6 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -457.033198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.033198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.033198 (E_RNA) where: Base-Base interactions energy: -219.931 where: short stacking energy: -96.284 Base-Backbone interact. energy: -1.766 local terms energy: -163.336220 where: bonds (distance) C4'-P energy: -45.808 bonds (distance) P-C4' energy: -50.312 flat angles C4'-P-C4' energy: -37.692 flat angles P-C4'-P energy: -18.099 tors. eta vs tors. theta energy: -11.425 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: 1, replica: 7 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -991.976567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.976567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.176567 (E_RNA) where: Base-Base interactions energy: -577.710 where: short stacking energy: -247.932 Base-Backbone interact. energy: -4.532 local terms energy: -281.934424 where: bonds (distance) C4'-P energy: -55.300 bonds (distance) P-C4' energy: -52.524 flat angles C4'-P-C4' energy: -65.036 flat angles P-C4'-P energy: -35.151 tors. eta vs tors. theta energy: -73.925 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -990.494920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.494920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.294920 (E_RNA) where: Base-Base interactions energy: -568.822 where: short stacking energy: -240.045 Base-Backbone interact. energy: -1.271 local terms energy: -287.202338 where: bonds (distance) C4'-P energy: -62.640 bonds (distance) P-C4' energy: -58.029 flat angles C4'-P-C4' energy: -64.114 flat angles P-C4'-P energy: -38.673 tors. eta vs tors. theta energy: -63.746 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -871.776675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.776675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.576675 (E_RNA) where: Base-Base interactions energy: -481.174 where: short stacking energy: -222.119 Base-Backbone interact. energy: -0.316 local terms energy: -293.086616 where: bonds (distance) C4'-P energy: -59.990 bonds (distance) P-C4' energy: -56.116 flat angles C4'-P-C4' energy: -57.923 flat angles P-C4'-P energy: -42.178 tors. eta vs tors. theta energy: -76.879 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: 4, replica: 10 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -811.058721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.058721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.858721 (E_RNA) where: Base-Base interactions energy: -453.229 where: short stacking energy: -191.308 Base-Backbone interact. energy: -2.918 local terms energy: -239.711870 where: bonds (distance) C4'-P energy: -42.052 bonds (distance) P-C4' energy: -52.303 flat angles C4'-P-C4' energy: -56.813 flat angles P-C4'-P energy: -38.697 tors. eta vs tors. theta energy: -49.847 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -875.352883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.352883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.752883 (E_RNA) where: Base-Base interactions energy: -518.780 where: short stacking energy: -201.705 Base-Backbone interact. energy: 1.014 local terms energy: -236.986469 where: bonds (distance) C4'-P energy: -47.807 bonds (distance) P-C4' energy: -47.480 flat angles C4'-P-C4' energy: -56.857 flat angles P-C4'-P energy: -32.590 tors. eta vs tors. theta energy: -52.252 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: 6, replica: 4 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -734.451153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.451153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.651153 (E_RNA) where: Base-Base interactions energy: -368.445 where: short stacking energy: -162.377 Base-Backbone interact. energy: -1.117 local terms energy: -228.089007 where: bonds (distance) C4'-P energy: -46.438 bonds (distance) P-C4' energy: -55.972 flat angles C4'-P-C4' energy: -53.085 flat angles P-C4'-P energy: -33.288 tors. eta vs tors. theta energy: -39.306 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -488.322611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.322611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.322611 (E_RNA) where: Base-Base interactions energy: -269.797 where: short stacking energy: -110.984 Base-Backbone interact. energy: 6.477 local terms energy: -171.002618 where: bonds (distance) C4'-P energy: -50.550 bonds (distance) P-C4' energy: -53.051 flat angles C4'-P-C4' energy: -39.515 flat angles P-C4'-P energy: -25.040 tors. eta vs tors. theta energy: -2.846 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: 8, replica: 3 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -518.519684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.519684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.719684 (E_RNA) where: Base-Base interactions energy: -257.865 where: short stacking energy: -138.674 Base-Backbone interact. energy: -1.623 local terms energy: -194.232205 where: bonds (distance) C4'-P energy: -51.015 bonds (distance) P-C4' energy: -43.521 flat angles C4'-P-C4' energy: -52.441 flat angles P-C4'-P energy: -25.088 tors. eta vs tors. theta energy: -22.168 Dist. restrs. and SS energy: -64.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -460.680661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.680661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.680661 (E_RNA) where: Base-Base interactions energy: -247.026 where: short stacking energy: -115.635 Base-Backbone interact. energy: -0.095 local terms energy: -168.560553 where: bonds (distance) C4'-P energy: -39.120 bonds (distance) P-C4' energy: -52.368 flat angles C4'-P-C4' energy: -38.102 flat angles P-C4'-P energy: -20.411 tors. eta vs tors. theta energy: -18.559 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: 10, replica: 6 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -585.862280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.862280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.462280 (E_RNA) where: Base-Base interactions energy: -314.140 where: short stacking energy: -114.713 Base-Backbone interact. energy: 1.311 local terms energy: -159.632614 where: bonds (distance) C4'-P energy: -52.004 bonds (distance) P-C4' energy: -41.077 flat angles C4'-P-C4' energy: -35.806 flat angles P-C4'-P energy: -18.780 tors. eta vs tors. theta energy: -11.965 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: 7 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -1013.865311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.865311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.265311 (E_RNA) where: Base-Base interactions energy: -587.865 where: short stacking energy: -257.342 Base-Backbone interact. energy: -0.807 local terms energy: -295.593938 where: bonds (distance) C4'-P energy: -61.413 bonds (distance) P-C4' energy: -59.216 flat angles C4'-P-C4' energy: -63.067 flat angles P-C4'-P energy: -39.003 tors. eta vs tors. theta energy: -72.895 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -976.495821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.495821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.495821 (E_RNA) where: Base-Base interactions energy: -577.887 where: short stacking energy: -216.541 Base-Backbone interact. energy: -1.791 local terms energy: -261.817592 where: bonds (distance) C4'-P energy: -48.343 bonds (distance) P-C4' energy: -54.210 flat angles C4'-P-C4' energy: -55.576 flat angles P-C4'-P energy: -39.265 tors. eta vs tors. theta energy: -64.423 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -886.813907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.813907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.013907 (E_RNA) where: Base-Base interactions energy: -521.322 where: short stacking energy: -228.713 Base-Backbone interact. energy: 0.309 local terms energy: -265.001191 where: bonds (distance) C4'-P energy: -50.509 bonds (distance) P-C4' energy: -53.421 flat angles C4'-P-C4' energy: -58.205 flat angles P-C4'-P energy: -39.415 tors. eta vs tors. theta energy: -63.451 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -899.152723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.152723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.352723 (E_RNA) where: Base-Base interactions energy: -522.945 where: short stacking energy: -209.969 Base-Backbone interact. energy: -0.495 local terms energy: -238.912802 where: bonds (distance) C4'-P energy: -50.791 bonds (distance) P-C4' energy: -41.611 flat angles C4'-P-C4' energy: -54.198 flat angles P-C4'-P energy: -38.154 tors. eta vs tors. theta energy: -54.158 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -829.136204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.136204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.736204 (E_RNA) where: Base-Base interactions energy: -462.516 where: short stacking energy: -189.572 Base-Backbone interact. energy: -1.266 local terms energy: -242.954327 where: bonds (distance) C4'-P energy: -49.655 bonds (distance) P-C4' energy: -59.196 flat angles C4'-P-C4' energy: -56.911 flat angles P-C4'-P energy: -35.024 tors. eta vs tors. theta energy: -42.168 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: 6, replica: 4 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -781.852319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.852319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.852319 (E_RNA) where: Base-Base interactions energy: -411.404 where: short stacking energy: -165.259 Base-Backbone interact. energy: 1.010 local terms energy: -236.458495 where: bonds (distance) C4'-P energy: -58.046 bonds (distance) P-C4' energy: -58.717 flat angles C4'-P-C4' energy: -48.355 flat angles P-C4'-P energy: -34.046 tors. eta vs tors. theta energy: -37.294 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -566.991929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.991929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.191929 (E_RNA) where: Base-Base interactions energy: -299.975 where: short stacking energy: -143.160 Base-Backbone interact. energy: -1.657 local terms energy: -209.559786 where: bonds (distance) C4'-P energy: -45.743 bonds (distance) P-C4' energy: -55.502 flat angles C4'-P-C4' energy: -54.913 flat angles P-C4'-P energy: -28.705 tors. eta vs tors. theta energy: -24.697 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: 8, replica: 1 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -426.110529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.110529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.110529 (E_RNA) where: Base-Base interactions energy: -220.312 where: short stacking energy: -114.160 Base-Backbone interact. energy: -0.034 local terms energy: -169.764830 where: bonds (distance) C4'-P energy: -46.660 bonds (distance) P-C4' energy: -40.574 flat angles C4'-P-C4' energy: -50.347 flat angles P-C4'-P energy: -27.097 tors. eta vs tors. theta energy: -5.086 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -559.465604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.465604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.865604 (E_RNA) where: Base-Base interactions energy: -294.477 where: short stacking energy: -142.154 Base-Backbone interact. energy: -0.838 local terms energy: -170.550605 where: bonds (distance) C4'-P energy: -43.001 bonds (distance) P-C4' energy: -47.023 flat angles C4'-P-C4' energy: -44.726 flat angles P-C4'-P energy: -16.151 tors. eta vs tors. theta energy: -19.650 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -623.108974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.108974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.108974 (E_RNA) where: Base-Base interactions energy: -325.446 where: short stacking energy: -119.758 Base-Backbone interact. energy: -1.178 local terms energy: -170.484653 where: bonds (distance) C4'-P energy: -37.985 bonds (distance) P-C4' energy: -50.777 flat angles C4'-P-C4' energy: -43.853 flat angles P-C4'-P energy: -29.346 tors. eta vs tors. theta energy: -8.524 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -1021.964988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.964988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.364988 (E_RNA) where: Base-Base interactions energy: -607.151 where: short stacking energy: -256.835 Base-Backbone interact. energy: -0.605 local terms energy: -284.609737 where: bonds (distance) C4'-P energy: -57.423 bonds (distance) P-C4' energy: -56.692 flat angles C4'-P-C4' energy: -58.599 flat angles P-C4'-P energy: -33.846 tors. eta vs tors. theta energy: -78.049 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -961.299673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.299673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.899673 (E_RNA) where: Base-Base interactions energy: -556.548 where: short stacking energy: -236.737 Base-Backbone interact. energy: -0.247 local terms energy: -273.104064 where: bonds (distance) C4'-P energy: -56.723 bonds (distance) P-C4' energy: -52.750 flat angles C4'-P-C4' energy: -69.819 flat angles P-C4'-P energy: -34.676 tors. eta vs tors. theta energy: -59.136 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -962.931491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.931491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.131491 (E_RNA) where: Base-Base interactions energy: -564.149 where: short stacking energy: -237.103 Base-Backbone interact. energy: -1.083 local terms energy: -260.898620 where: bonds (distance) C4'-P energy: -50.019 bonds (distance) P-C4' energy: -56.160 flat angles C4'-P-C4' energy: -51.463 flat angles P-C4'-P energy: -37.992 tors. eta vs tors. theta energy: -65.266 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -861.828087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.828087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.828087 (E_RNA) where: Base-Base interactions energy: -491.838 where: short stacking energy: -214.842 Base-Backbone interact. energy: -0.842 local terms energy: -270.147855 where: bonds (distance) C4'-P energy: -55.763 bonds (distance) P-C4' energy: -47.010 flat angles C4'-P-C4' energy: -67.932 flat angles P-C4'-P energy: -37.331 tors. eta vs tors. theta energy: -62.112 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -810.479185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.479185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.079185 (E_RNA) where: Base-Base interactions energy: -433.287 where: short stacking energy: -183.513 Base-Backbone interact. energy: 1.376 local terms energy: -247.168641 where: bonds (distance) C4'-P energy: -55.278 bonds (distance) P-C4' energy: -51.731 flat angles C4'-P-C4' energy: -48.272 flat angles P-C4'-P energy: -48.254 tors. eta vs tors. theta energy: -43.634 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -778.452514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.452514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.652514 (E_RNA) where: Base-Base interactions energy: -437.327 where: short stacking energy: -184.559 Base-Backbone interact. energy: -0.517 local terms energy: -221.809145 where: bonds (distance) C4'-P energy: -39.752 bonds (distance) P-C4' energy: -41.075 flat angles C4'-P-C4' energy: -55.420 flat angles P-C4'-P energy: -39.643 tors. eta vs tors. theta energy: -45.918 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: 7, replica: 2 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -598.652632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.652632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.652632 (E_RNA) where: Base-Base interactions energy: -334.879 where: short stacking energy: -150.348 Base-Backbone interact. energy: 2.155 local terms energy: -211.928059 where: bonds (distance) C4'-P energy: -52.291 bonds (distance) P-C4' energy: -46.620 flat angles C4'-P-C4' energy: -51.797 flat angles P-C4'-P energy: -32.847 tors. eta vs tors. theta energy: -28.374 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: 8, replica: 1 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -503.486860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.486860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.486860 (E_RNA) where: Base-Base interactions energy: -266.858 where: short stacking energy: -124.487 Base-Backbone interact. energy: -1.636 local terms energy: -180.992906 where: bonds (distance) C4'-P energy: -48.135 bonds (distance) P-C4' energy: -57.766 flat angles C4'-P-C4' energy: -42.533 flat angles P-C4'-P energy: -21.521 tors. eta vs tors. theta energy: -11.038 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: 9, replica: 6 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -701.913102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.913102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.113102 (E_RNA) where: Base-Base interactions energy: -381.339 where: short stacking energy: -156.882 Base-Backbone interact. energy: 2.915 local terms energy: -195.689516 where: bonds (distance) C4'-P energy: -52.153 bonds (distance) P-C4' energy: -44.344 flat angles C4'-P-C4' energy: -41.314 flat angles P-C4'-P energy: -26.790 tors. eta vs tors. theta energy: -31.089 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -566.379963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.379963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.779963 (E_RNA) where: Base-Base interactions energy: -305.504 where: short stacking energy: -143.755 Base-Backbone interact. energy: -1.603 local terms energy: -165.672949 where: bonds (distance) C4'-P energy: -44.664 bonds (distance) P-C4' energy: -39.116 flat angles C4'-P-C4' energy: -43.914 flat angles P-C4'-P energy: -12.969 tors. eta vs tors. theta energy: -25.010 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -985.112390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.112390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.512390 (E_RNA) where: Base-Base interactions energy: -579.107 where: short stacking energy: -263.180 Base-Backbone interact. energy: -0.744 local terms energy: -275.661660 where: bonds (distance) C4'-P energy: -52.085 bonds (distance) P-C4' energy: -55.696 flat angles C4'-P-C4' energy: -59.359 flat angles P-C4'-P energy: -32.153 tors. eta vs tors. theta energy: -76.368 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -995.793983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.793983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.793983 (E_RNA) where: Base-Base interactions energy: -595.898 where: short stacking energy: -252.686 Base-Backbone interact. energy: -1.378 local terms energy: -263.517455 where: bonds (distance) C4'-P energy: -43.280 bonds (distance) P-C4' energy: -54.652 flat angles C4'-P-C4' energy: -55.686 flat angles P-C4'-P energy: -41.195 tors. eta vs tors. theta energy: -68.703 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -945.451007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.451007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.251007 (E_RNA) where: Base-Base interactions energy: -557.645 where: short stacking energy: -216.688 Base-Backbone interact. energy: 0.040 local terms energy: -254.646019 where: bonds (distance) C4'-P energy: -52.651 bonds (distance) P-C4' energy: -53.891 flat angles C4'-P-C4' energy: -64.370 flat angles P-C4'-P energy: -25.894 tors. eta vs tors. theta energy: -57.841 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -808.674854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.674854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.274854 (E_RNA) where: Base-Base interactions energy: -445.486 where: short stacking energy: -194.006 Base-Backbone interact. energy: -0.705 local terms energy: -267.084360 where: bonds (distance) C4'-P energy: -52.287 bonds (distance) P-C4' energy: -67.237 flat angles C4'-P-C4' energy: -58.593 flat angles P-C4'-P energy: -35.615 tors. eta vs tors. theta energy: -53.352 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: 5, replica: 4 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -820.798589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.798589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.398589 (E_RNA) where: Base-Base interactions energy: -453.179 where: short stacking energy: -206.933 Base-Backbone interact. energy: -0.164 local terms energy: -236.054824 where: bonds (distance) C4'-P energy: -43.702 bonds (distance) P-C4' energy: -48.643 flat angles C4'-P-C4' energy: -54.488 flat angles P-C4'-P energy: -40.761 tors. eta vs tors. theta energy: -48.461 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -789.884222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.884222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.284222 (E_RNA) where: Base-Base interactions energy: -447.965 where: short stacking energy: -177.902 Base-Backbone interact. energy: -0.806 local terms energy: -220.513593 where: bonds (distance) C4'-P energy: -41.451 bonds (distance) P-C4' energy: -52.277 flat angles C4'-P-C4' energy: -53.958 flat angles P-C4'-P energy: -35.649 tors. eta vs tors. theta energy: -37.178 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: 7, replica: 2 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -608.578097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.578097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.178097 (E_RNA) where: Base-Base interactions energy: -352.039 where: short stacking energy: -168.589 Base-Backbone interact. energy: 0.976 local terms energy: -198.115146 where: bonds (distance) C4'-P energy: -45.090 bonds (distance) P-C4' energy: -35.625 flat angles C4'-P-C4' energy: -51.298 flat angles P-C4'-P energy: -28.435 tors. eta vs tors. theta energy: -37.666 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: 8, replica: 6 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -741.625516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.625516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.625516 (E_RNA) where: Base-Base interactions energy: -402.652 where: short stacking energy: -157.349 Base-Backbone interact. energy: -1.404 local terms energy: -202.569290 where: bonds (distance) C4'-P energy: -37.351 bonds (distance) P-C4' energy: -47.656 flat angles C4'-P-C4' energy: -37.342 flat angles P-C4'-P energy: -43.158 tors. eta vs tors. theta energy: -37.062 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -505.333559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.333559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.733559 (E_RNA) where: Base-Base interactions energy: -261.881 where: short stacking energy: -130.469 Base-Backbone interact. energy: 0.690 local terms energy: -195.542938 where: bonds (distance) C4'-P energy: -47.235 bonds (distance) P-C4' energy: -48.933 flat angles C4'-P-C4' energy: -43.901 flat angles P-C4'-P energy: -28.157 tors. eta vs tors. theta energy: -27.317 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: 10, replica: 3 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -542.050182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.050182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.450182 (E_RNA) where: Base-Base interactions energy: -279.894 where: short stacking energy: -111.448 Base-Backbone interact. energy: -0.302 local terms energy: -177.253644 where: bonds (distance) C4'-P energy: -41.164 bonds (distance) P-C4' energy: -51.137 flat angles C4'-P-C4' energy: -40.538 flat angles P-C4'-P energy: -22.880 tors. eta vs tors. theta energy: -21.534 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: 5 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -1025.904448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.904448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.504448 (E_RNA) where: Base-Base interactions energy: -613.867 where: short stacking energy: -252.450 Base-Backbone interact. energy: 0.804 local terms energy: -281.441436 where: bonds (distance) C4'-P energy: -52.537 bonds (distance) P-C4' energy: -54.074 flat angles C4'-P-C4' energy: -67.480 flat angles P-C4'-P energy: -37.016 tors. eta vs tors. theta energy: -70.334 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -957.459851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.459851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.859851 (E_RNA) where: Base-Base interactions energy: -571.635 where: short stacking energy: -249.068 Base-Backbone interact. energy: 0.419 local terms energy: -256.643771 where: bonds (distance) C4'-P energy: -58.605 bonds (distance) P-C4' energy: -56.456 flat angles C4'-P-C4' energy: -48.609 flat angles P-C4'-P energy: -28.935 tors. eta vs tors. theta energy: -64.039 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -927.116851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.116851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.116851 (E_RNA) where: Base-Base interactions energy: -521.550 where: short stacking energy: -216.100 Base-Backbone interact. energy: -0.750 local terms energy: -269.816768 where: bonds (distance) C4'-P energy: -48.073 bonds (distance) P-C4' energy: -57.487 flat angles C4'-P-C4' energy: -67.575 flat angles P-C4'-P energy: -39.716 tors. eta vs tors. theta energy: -56.966 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -823.392175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.392175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.592175 (E_RNA) where: Base-Base interactions energy: -475.596 where: short stacking energy: -202.510 Base-Backbone interact. energy: 0.539 local terms energy: -247.535297 where: bonds (distance) C4'-P energy: -48.500 bonds (distance) P-C4' energy: -59.837 flat angles C4'-P-C4' energy: -64.370 flat angles P-C4'-P energy: -27.987 tors. eta vs tors. theta energy: -46.842 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: 5, replica: 4 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -857.445056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.445056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.445056 (E_RNA) where: Base-Base interactions energy: -466.169 where: short stacking energy: -206.713 Base-Backbone interact. energy: -1.364 local terms energy: -254.911110 where: bonds (distance) C4'-P energy: -50.858 bonds (distance) P-C4' energy: -45.138 flat angles C4'-P-C4' energy: -59.039 flat angles P-C4'-P energy: -39.256 tors. eta vs tors. theta energy: -60.620 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -793.341433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.341433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.141433 (E_RNA) where: Base-Base interactions energy: -422.810 where: short stacking energy: -179.156 Base-Backbone interact. energy: -1.167 local terms energy: -245.164659 where: bonds (distance) C4'-P energy: -49.063 bonds (distance) P-C4' energy: -47.531 flat angles C4'-P-C4' energy: -57.830 flat angles P-C4'-P energy: -32.162 tors. eta vs tors. theta energy: -58.580 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -801.025319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.025319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.225319 (E_RNA) where: Base-Base interactions energy: -433.243 where: short stacking energy: -191.882 Base-Backbone interact. energy: 3.419 local terms energy: -234.401386 where: bonds (distance) C4'-P energy: -47.811 bonds (distance) P-C4' energy: -48.133 flat angles C4'-P-C4' energy: -47.975 flat angles P-C4'-P energy: -40.426 tors. eta vs tors. theta energy: -50.056 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -559.984091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.984091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.584091 (E_RNA) where: Base-Base interactions energy: -322.906 where: short stacking energy: -131.000 Base-Backbone interact. energy: -0.387 local terms energy: -186.291667 where: bonds (distance) C4'-P energy: -42.867 bonds (distance) P-C4' energy: -54.920 flat angles C4'-P-C4' energy: -51.628 flat angles P-C4'-P energy: -17.623 tors. eta vs tors. theta energy: -19.254 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: 3 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -588.777885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.777885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.377885 (E_RNA) where: Base-Base interactions energy: -294.293 where: short stacking energy: -124.132 Base-Backbone interact. energy: -2.372 local terms energy: -187.712597 where: bonds (distance) C4'-P energy: -48.113 bonds (distance) P-C4' energy: -51.714 flat angles C4'-P-C4' energy: -51.896 flat angles P-C4'-P energy: -21.604 tors. eta vs tors. theta energy: -14.387 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: 20 Temperature: 1.350000 Total energy: -536.396212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.396212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.196212 (E_RNA) where: Base-Base interactions energy: -278.880 where: short stacking energy: -115.105 Base-Backbone interact. energy: -0.433 local terms energy: -186.882721 where: bonds (distance) C4'-P energy: -55.780 bonds (distance) P-C4' energy: -54.835 flat angles C4'-P-C4' energy: -37.563 flat angles P-C4'-P energy: -24.101 tors. eta vs tors. theta energy: -14.603 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: 5 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -1035.847832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.847832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.847832 (E_RNA) where: Base-Base interactions energy: -615.113 where: short stacking energy: -243.519 Base-Backbone interact. energy: -1.345 local terms energy: -284.390589 where: bonds (distance) C4'-P energy: -51.377 bonds (distance) P-C4' energy: -56.014 flat angles C4'-P-C4' energy: -58.378 flat angles P-C4'-P energy: -46.463 tors. eta vs tors. theta energy: -72.158 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -981.461957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.461957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.261957 (E_RNA) where: Base-Base interactions energy: -577.409 where: short stacking energy: -246.160 Base-Backbone interact. energy: -2.316 local terms energy: -268.537192 where: bonds (distance) C4'-P energy: -46.731 bonds (distance) P-C4' energy: -58.357 flat angles C4'-P-C4' energy: -58.084 flat angles P-C4'-P energy: -42.157 tors. eta vs tors. theta energy: -63.208 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -943.870300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.870300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.070300 (E_RNA) where: Base-Base interactions energy: -572.897 where: short stacking energy: -244.348 Base-Backbone interact. energy: 0.729 local terms energy: -243.902297 where: bonds (distance) C4'-P energy: -42.201 bonds (distance) P-C4' energy: -43.590 flat angles C4'-P-C4' energy: -61.246 flat angles P-C4'-P energy: -31.603 tors. eta vs tors. theta energy: -65.263 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -902.526478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.526478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.326478 (E_RNA) where: Base-Base interactions energy: -497.257 where: short stacking energy: -211.407 Base-Backbone interact. energy: -0.868 local terms energy: -271.201193 where: bonds (distance) C4'-P energy: -51.221 bonds (distance) P-C4' energy: -57.564 flat angles C4'-P-C4' energy: -65.586 flat angles P-C4'-P energy: -44.528 tors. eta vs tors. theta energy: -52.303 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -834.500082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.500082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.500082 (E_RNA) where: Base-Base interactions energy: -483.799 where: short stacking energy: -211.004 Base-Backbone interact. energy: 2.572 local terms energy: -254.273827 where: bonds (distance) C4'-P energy: -39.663 bonds (distance) P-C4' energy: -58.566 flat angles C4'-P-C4' energy: -60.549 flat angles P-C4'-P energy: -36.690 tors. eta vs tors. theta energy: -58.806 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: 6, replica: 6 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -809.965613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.965613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.165613 (E_RNA) where: Base-Base interactions energy: -444.157 where: short stacking energy: -193.899 Base-Backbone interact. energy: -1.376 local terms energy: -227.631759 where: bonds (distance) C4'-P energy: -59.649 bonds (distance) P-C4' energy: -49.288 flat angles C4'-P-C4' energy: -42.173 flat angles P-C4'-P energy: -26.945 tors. eta vs tors. theta energy: -49.576 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -797.892188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.892188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.892188 (E_RNA) where: Base-Base interactions energy: -446.733 where: short stacking energy: -180.182 Base-Backbone interact. energy: 1.450 local terms energy: -226.610041 where: bonds (distance) C4'-P energy: -54.264 bonds (distance) P-C4' energy: -48.770 flat angles C4'-P-C4' energy: -42.568 flat angles P-C4'-P energy: -33.029 tors. eta vs tors. theta energy: -47.980 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -672.901359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.901359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.901359 (E_RNA) where: Base-Base interactions energy: -352.424 where: short stacking energy: -157.321 Base-Backbone interact. energy: 0.073 local terms energy: -203.550569 where: bonds (distance) C4'-P energy: -45.906 bonds (distance) P-C4' energy: -49.974 flat angles C4'-P-C4' energy: -51.096 flat angles P-C4'-P energy: -33.021 tors. eta vs tors. theta energy: -23.553 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: 2 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -494.959020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.959020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.359020 (E_RNA) where: Base-Base interactions energy: -250.428 where: short stacking energy: -112.266 Base-Backbone interact. energy: -0.267 local terms energy: -186.663812 where: bonds (distance) C4'-P energy: -50.533 bonds (distance) P-C4' energy: -44.699 flat angles C4'-P-C4' energy: -47.582 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -20.531 Dist. restrs. and SS energy: -57.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -537.109147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.109147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.109147 (E_RNA) where: Base-Base interactions energy: -280.823 where: short stacking energy: -125.246 Base-Backbone interact. energy: -1.441 local terms energy: -182.844737 where: bonds (distance) C4'-P energy: -44.513 bonds (distance) P-C4' energy: -48.670 flat angles C4'-P-C4' energy: -39.387 flat angles P-C4'-P energy: -29.248 tors. eta vs tors. theta energy: -21.027 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: 1, replica: 5 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -1048.366214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.366214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.166214 (E_RNA) where: Base-Base interactions energy: -624.953 where: short stacking energy: -271.117 Base-Backbone interact. energy: -1.063 local terms energy: -289.150444 where: bonds (distance) C4'-P energy: -57.205 bonds (distance) P-C4' energy: -53.953 flat angles C4'-P-C4' energy: -61.752 flat angles P-C4'-P energy: -35.124 tors. eta vs tors. theta energy: -81.117 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -982.153430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.153430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.153430 (E_RNA) where: Base-Base interactions energy: -556.769 where: short stacking energy: -236.974 Base-Backbone interact. energy: 1.554 local terms energy: -291.938955 where: bonds (distance) C4'-P energy: -56.996 bonds (distance) P-C4' energy: -56.718 flat angles C4'-P-C4' energy: -67.675 flat angles P-C4'-P energy: -44.250 tors. eta vs tors. theta energy: -66.299 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -947.258528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.258528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.058528 (E_RNA) where: Base-Base interactions energy: -564.426 where: short stacking energy: -216.093 Base-Backbone interact. energy: 1.639 local terms energy: -260.272384 where: bonds (distance) C4'-P energy: -54.712 bonds (distance) P-C4' energy: -50.728 flat angles C4'-P-C4' energy: -58.898 flat angles P-C4'-P energy: -36.274 tors. eta vs tors. theta energy: -59.661 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -917.776747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.776747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.176747 (E_RNA) where: Base-Base interactions energy: -517.025 where: short stacking energy: -233.634 Base-Backbone interact. energy: 1.104 local terms energy: -272.255710 where: bonds (distance) C4'-P energy: -54.852 bonds (distance) P-C4' energy: -58.186 flat angles C4'-P-C4' energy: -61.829 flat angles P-C4'-P energy: -32.214 tors. eta vs tors. theta energy: -65.175 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -844.422416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.422416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.622416 (E_RNA) where: Base-Base interactions energy: -478.758 where: short stacking energy: -208.282 Base-Backbone interact. energy: -1.780 local terms energy: -263.084906 where: bonds (distance) C4'-P energy: -54.728 bonds (distance) P-C4' energy: -57.427 flat angles C4'-P-C4' energy: -52.712 flat angles P-C4'-P energy: -39.563 tors. eta vs tors. theta energy: -58.654 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: 6, replica: 6 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -824.039099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.039099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.039099 (E_RNA) where: Base-Base interactions energy: -448.609 where: short stacking energy: -196.071 Base-Backbone interact. energy: -0.851 local terms energy: -239.579016 where: bonds (distance) C4'-P energy: -51.989 bonds (distance) P-C4' energy: -54.538 flat angles C4'-P-C4' energy: -43.070 flat angles P-C4'-P energy: -39.563 tors. eta vs tors. theta energy: -50.419 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -771.872446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.872446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.872446 (E_RNA) where: Base-Base interactions energy: -438.269 where: short stacking energy: -183.332 Base-Backbone interact. energy: -1.498 local terms energy: -206.105288 where: bonds (distance) C4'-P energy: -39.029 bonds (distance) P-C4' energy: -51.406 flat angles C4'-P-C4' energy: -44.906 flat angles P-C4'-P energy: -27.250 tors. eta vs tors. theta energy: -43.515 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -694.273691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.273691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.273691 (E_RNA) where: Base-Base interactions energy: -373.294 where: short stacking energy: -144.460 Base-Backbone interact. energy: -1.028 local terms energy: -202.952159 where: bonds (distance) C4'-P energy: -45.387 bonds (distance) P-C4' energy: -62.696 flat angles C4'-P-C4' energy: -38.287 flat angles P-C4'-P energy: -32.192 tors. eta vs tors. theta energy: -24.390 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: 9, replica: 1 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -596.565710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.565710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.565710 (E_RNA) where: Base-Base interactions energy: -327.909 where: short stacking energy: -148.513 Base-Backbone interact. energy: 0.673 local terms energy: -197.328990 where: bonds (distance) C4'-P energy: -47.918 bonds (distance) P-C4' energy: -49.589 flat angles C4'-P-C4' energy: -45.792 flat angles P-C4'-P energy: -24.613 tors. eta vs tors. theta energy: -29.418 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: 2 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -439.383657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.383657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.983657 (E_RNA) where: Base-Base interactions energy: -232.629 where: short stacking energy: -101.239 Base-Backbone interact. energy: -1.651 local terms energy: -145.704116 where: bonds (distance) C4'-P energy: -46.889 bonds (distance) P-C4' energy: -49.781 flat angles C4'-P-C4' energy: -31.535 flat angles P-C4'-P energy: -15.190 tors. eta vs tors. theta energy: -2.309 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: 5 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -1044.242521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.242521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.242521 (E_RNA) where: Base-Base interactions energy: -611.837 where: short stacking energy: -245.478 Base-Backbone interact. energy: -1.135 local terms energy: -296.270606 where: bonds (distance) C4'-P energy: -56.003 bonds (distance) P-C4' energy: -61.065 flat angles C4'-P-C4' energy: -69.199 flat angles P-C4'-P energy: -33.491 tors. eta vs tors. theta energy: -76.512 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -980.356520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.356520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.356520 (E_RNA) where: Base-Base interactions energy: -562.180 where: short stacking energy: -238.421 Base-Backbone interact. energy: -1.018 local terms energy: -282.159096 where: bonds (distance) C4'-P energy: -57.686 bonds (distance) P-C4' energy: -59.785 flat angles C4'-P-C4' energy: -56.589 flat angles P-C4'-P energy: -41.832 tors. eta vs tors. theta energy: -66.268 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -953.060959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.060959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.260959 (E_RNA) where: Base-Base interactions energy: -560.276 where: short stacking energy: -217.650 Base-Backbone interact. energy: -1.302 local terms energy: -263.683444 where: bonds (distance) C4'-P energy: -50.702 bonds (distance) P-C4' energy: -61.635 flat angles C4'-P-C4' energy: -52.792 flat angles P-C4'-P energy: -38.108 tors. eta vs tors. theta energy: -60.447 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -955.915810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.915810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.115810 (E_RNA) where: Base-Base interactions energy: -534.113 where: short stacking energy: -237.823 Base-Backbone interact. energy: -1.089 local terms energy: -283.913246 where: bonds (distance) C4'-P energy: -53.880 bonds (distance) P-C4' energy: -54.027 flat angles C4'-P-C4' energy: -63.201 flat angles P-C4'-P energy: -40.323 tors. eta vs tors. theta energy: -72.482 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -905.025592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.025592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.025592 (E_RNA) where: Base-Base interactions energy: -536.337 where: short stacking energy: -222.605 Base-Backbone interact. energy: -1.644 local terms energy: -268.044901 where: bonds (distance) C4'-P energy: -51.557 bonds (distance) P-C4' energy: -53.789 flat angles C4'-P-C4' energy: -52.461 flat angles P-C4'-P energy: -39.018 tors. eta vs tors. theta energy: -71.220 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: 6, replica: 6 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -790.414915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.414915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.614915 (E_RNA) where: Base-Base interactions energy: -429.802 where: short stacking energy: -192.028 Base-Backbone interact. energy: -2.584 local terms energy: -221.229106 where: bonds (distance) C4'-P energy: -58.426 bonds (distance) P-C4' energy: -41.145 flat angles C4'-P-C4' energy: -38.574 flat angles P-C4'-P energy: -35.712 tors. eta vs tors. theta energy: -47.372 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -789.280106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.280106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.280106 (E_RNA) where: Base-Base interactions energy: -453.116 where: short stacking energy: -185.889 Base-Backbone interact. energy: -1.810 local terms energy: -208.354354 where: bonds (distance) C4'-P energy: -48.968 bonds (distance) P-C4' energy: -48.335 flat angles C4'-P-C4' energy: -50.154 flat angles P-C4'-P energy: -22.589 tors. eta vs tors. theta energy: -38.308 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -700.782142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.782142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.582142 (E_RNA) where: Base-Base interactions energy: -377.530 where: short stacking energy: -154.807 Base-Backbone interact. energy: -1.951 local terms energy: -197.101117 where: bonds (distance) C4'-P energy: -47.136 bonds (distance) P-C4' energy: -55.023 flat angles C4'-P-C4' energy: -49.130 flat angles P-C4'-P energy: -27.708 tors. eta vs tors. theta energy: -18.104 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -564.912567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.912567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.912567 (E_RNA) where: Base-Base interactions energy: -305.068 where: short stacking energy: -126.360 Base-Backbone interact. energy: 0.081 local terms energy: -187.925285 where: bonds (distance) C4'-P energy: -48.584 bonds (distance) P-C4' energy: -45.013 flat angles C4'-P-C4' energy: -46.499 flat angles P-C4'-P energy: -39.041 tors. eta vs tors. theta energy: -8.788 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: 2 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -446.959515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.959515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.759515 (E_RNA) where: Base-Base interactions energy: -224.460 where: short stacking energy: -117.848 Base-Backbone interact. energy: 0.306 local terms energy: -152.605204 where: bonds (distance) C4'-P energy: -39.289 bonds (distance) P-C4' energy: -50.704 flat angles C4'-P-C4' energy: -36.550 flat angles P-C4'-P energy: -21.536 tors. eta vs tors. theta energy: -4.527 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: 5 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -1027.811779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.811779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.811779 (E_RNA) where: Base-Base interactions energy: -608.061 where: short stacking energy: -250.971 Base-Backbone interact. energy: -0.093 local terms energy: -284.657061 where: bonds (distance) C4'-P energy: -47.889 bonds (distance) P-C4' energy: -58.756 flat angles C4'-P-C4' energy: -69.723 flat angles P-C4'-P energy: -39.657 tors. eta vs tors. theta energy: -68.633 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -967.235502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.235502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.435502 (E_RNA) where: Base-Base interactions energy: -561.310 where: short stacking energy: -222.823 Base-Backbone interact. energy: -0.938 local terms energy: -268.186627 where: bonds (distance) C4'-P energy: -53.790 bonds (distance) P-C4' energy: -55.869 flat angles C4'-P-C4' energy: -54.643 flat angles P-C4'-P energy: -41.173 tors. eta vs tors. theta energy: -62.713 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -938.779319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.779319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.979319 (E_RNA) where: Base-Base interactions energy: -552.062 where: short stacking energy: -244.897 Base-Backbone interact. energy: 1.643 local terms energy: -260.560482 where: bonds (distance) C4'-P energy: -44.151 bonds (distance) P-C4' energy: -55.395 flat angles C4'-P-C4' energy: -49.334 flat angles P-C4'-P energy: -43.997 tors. eta vs tors. theta energy: -67.684 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -931.546525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.546525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.746525 (E_RNA) where: Base-Base interactions energy: -539.477 where: short stacking energy: -222.614 Base-Backbone interact. energy: -0.146 local terms energy: -255.123620 where: bonds (distance) C4'-P energy: -49.457 bonds (distance) P-C4' energy: -48.382 flat angles C4'-P-C4' energy: -56.473 flat angles P-C4'-P energy: -35.540 tors. eta vs tors. theta energy: -65.271 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -884.014581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.014581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.014581 (E_RNA) where: Base-Base interactions energy: -536.796 where: short stacking energy: -232.733 Base-Backbone interact. energy: -1.727 local terms energy: -246.491752 where: bonds (distance) C4'-P energy: -52.628 bonds (distance) P-C4' energy: -43.299 flat angles C4'-P-C4' energy: -53.942 flat angles P-C4'-P energy: -36.526 tors. eta vs tors. theta energy: -60.096 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: 6, replica: 6 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -819.706836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.706836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.706836 (E_RNA) where: Base-Base interactions energy: -445.103 where: short stacking energy: -204.408 Base-Backbone interact. energy: -0.634 local terms energy: -238.969366 where: bonds (distance) C4'-P energy: -43.496 bonds (distance) P-C4' energy: -56.476 flat angles C4'-P-C4' energy: -57.120 flat angles P-C4'-P energy: -28.535 tors. eta vs tors. theta energy: -53.342 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -809.927513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.927513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.127513 (E_RNA) where: Base-Base interactions energy: -431.808 where: short stacking energy: -185.113 Base-Backbone interact. energy: -2.049 local terms energy: -239.270686 where: bonds (distance) C4'-P energy: -58.533 bonds (distance) P-C4' energy: -47.475 flat angles C4'-P-C4' energy: -49.038 flat angles P-C4'-P energy: -29.228 tors. eta vs tors. theta energy: -54.998 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -713.615197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.615197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.215197 (E_RNA) where: Base-Base interactions energy: -386.869 where: short stacking energy: -163.414 Base-Backbone interact. energy: -0.805 local terms energy: -194.540602 where: bonds (distance) C4'-P energy: -50.885 bonds (distance) P-C4' energy: -43.170 flat angles C4'-P-C4' energy: -33.769 flat angles P-C4'-P energy: -37.203 tors. eta vs tors. theta energy: -29.515 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -571.143127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.143127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.743127 (E_RNA) where: Base-Base interactions energy: -325.678 where: short stacking energy: -147.060 Base-Backbone interact. energy: 0.527 local terms energy: -177.592227 where: bonds (distance) C4'-P energy: -41.033 bonds (distance) P-C4' energy: -47.493 flat angles C4'-P-C4' energy: -35.929 flat angles P-C4'-P energy: -29.966 tors. eta vs tors. theta energy: -23.171 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: 2 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -498.614577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.614577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.814577 (E_RNA) where: Base-Base interactions energy: -255.178 where: short stacking energy: -106.839 Base-Backbone interact. energy: 2.529 local terms energy: -163.166459 where: bonds (distance) C4'-P energy: -37.406 bonds (distance) P-C4' energy: -46.964 flat angles C4'-P-C4' energy: -37.427 flat angles P-C4'-P energy: -31.006 tors. eta vs tors. theta energy: -10.364 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: 5 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -1011.750545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.750545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.950545 (E_RNA) where: Base-Base interactions energy: -582.826 where: short stacking energy: -257.391 Base-Backbone interact. energy: -3.557 local terms energy: -288.567042 where: bonds (distance) C4'-P energy: -57.475 bonds (distance) P-C4' energy: -52.023 flat angles C4'-P-C4' energy: -58.463 flat angles P-C4'-P energy: -43.412 tors. eta vs tors. theta energy: -77.195 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -988.454823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.454823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.654823 (E_RNA) where: Base-Base interactions energy: -554.052 where: short stacking energy: -246.873 Base-Backbone interact. energy: -0.498 local terms energy: -297.104976 where: bonds (distance) C4'-P energy: -64.061 bonds (distance) P-C4' energy: -56.646 flat angles C4'-P-C4' energy: -63.234 flat angles P-C4'-P energy: -40.819 tors. eta vs tors. theta energy: -72.345 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -933.999882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.999882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.799882 (E_RNA) where: Base-Base interactions energy: -548.707 where: short stacking energy: -219.680 Base-Backbone interact. energy: -2.291 local terms energy: -249.802081 where: bonds (distance) C4'-P energy: -48.861 bonds (distance) P-C4' energy: -57.175 flat angles C4'-P-C4' energy: -57.910 flat angles P-C4'-P energy: -30.823 tors. eta vs tors. theta energy: -55.033 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -921.719493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.719493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.719493 (E_RNA) where: Base-Base interactions energy: -513.093 where: short stacking energy: -240.230 Base-Backbone interact. energy: -0.205 local terms energy: -273.421190 where: bonds (distance) C4'-P energy: -51.849 bonds (distance) P-C4' energy: -49.523 flat angles C4'-P-C4' energy: -58.451 flat angles P-C4'-P energy: -42.535 tors. eta vs tors. theta energy: -71.063 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -882.375388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.375388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.575388 (E_RNA) where: Base-Base interactions energy: -526.549 where: short stacking energy: -237.079 Base-Backbone interact. energy: -2.797 local terms energy: -252.229105 where: bonds (distance) C4'-P energy: -47.274 bonds (distance) P-C4' energy: -48.127 flat angles C4'-P-C4' energy: -52.703 flat angles P-C4'-P energy: -33.466 tors. eta vs tors. theta energy: -70.659 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: 6, replica: 10 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -815.396836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.396836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.996836 (E_RNA) where: Base-Base interactions energy: -453.149 where: short stacking energy: -209.834 Base-Backbone interact. energy: -0.766 local terms energy: -230.081219 where: bonds (distance) C4'-P energy: -49.469 bonds (distance) P-C4' energy: -49.208 flat angles C4'-P-C4' energy: -55.292 flat angles P-C4'-P energy: -24.327 tors. eta vs tors. theta energy: -51.785 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -818.514921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.514921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.314921 (E_RNA) where: Base-Base interactions energy: -463.960 where: short stacking energy: -189.263 Base-Backbone interact. energy: -0.691 local terms energy: -220.664548 where: bonds (distance) C4'-P energy: -58.703 bonds (distance) P-C4' energy: -37.685 flat angles C4'-P-C4' energy: -53.761 flat angles P-C4'-P energy: -26.056 tors. eta vs tors. theta energy: -44.461 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -760.318035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.318035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.518035 (E_RNA) where: Base-Base interactions energy: -445.417 where: short stacking energy: -167.000 Base-Backbone interact. energy: -1.304 local terms energy: -185.797358 where: bonds (distance) C4'-P energy: -33.440 bonds (distance) P-C4' energy: -42.264 flat angles C4'-P-C4' energy: -47.196 flat angles P-C4'-P energy: -28.289 tors. eta vs tors. theta energy: -34.607 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -625.304544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.304544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.104544 (E_RNA) where: Base-Base interactions energy: -350.053 where: short stacking energy: -164.879 Base-Backbone interact. energy: 2.981 local terms energy: -199.032124 where: bonds (distance) C4'-P energy: -41.501 bonds (distance) P-C4' energy: -38.462 flat angles C4'-P-C4' energy: -47.338 flat angles P-C4'-P energy: -31.874 tors. eta vs tors. theta energy: -39.858 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: 2 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -600.741736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.741736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.541736 (E_RNA) where: Base-Base interactions energy: -310.328 where: short stacking energy: -136.259 Base-Backbone interact. energy: 3.134 local terms energy: -196.348036 where: bonds (distance) C4'-P energy: -60.924 bonds (distance) P-C4' energy: -49.645 flat angles C4'-P-C4' energy: -34.084 flat angles P-C4'-P energy: -22.867 tors. eta vs tors. theta energy: -28.829 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: 5 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -1041.347980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.347980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.347980 (E_RNA) where: Base-Base interactions energy: -599.902 where: short stacking energy: -246.479 Base-Backbone interact. energy: -0.894 local terms energy: -305.551626 where: bonds (distance) C4'-P energy: -59.013 bonds (distance) P-C4' energy: -66.059 flat angles C4'-P-C4' energy: -60.798 flat angles P-C4'-P energy: -40.126 tors. eta vs tors. theta energy: -79.556 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -981.323496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.323496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.323496 (E_RNA) where: Base-Base interactions energy: -571.077 where: short stacking energy: -260.644 Base-Backbone interact. energy: -2.539 local terms energy: -272.707482 where: bonds (distance) C4'-P energy: -52.984 bonds (distance) P-C4' energy: -52.876 flat angles C4'-P-C4' energy: -51.622 flat angles P-C4'-P energy: -47.804 tors. eta vs tors. theta energy: -67.422 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -940.367735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.367735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.567735 (E_RNA) where: Base-Base interactions energy: -525.290 where: short stacking energy: -245.305 Base-Backbone interact. energy: -0.787 local terms energy: -277.491366 where: bonds (distance) C4'-P energy: -55.683 bonds (distance) P-C4' energy: -52.138 flat angles C4'-P-C4' energy: -61.782 flat angles P-C4'-P energy: -36.177 tors. eta vs tors. theta energy: -71.711 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -918.798780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.798780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.598780 (E_RNA) where: Base-Base interactions energy: -522.164 where: short stacking energy: -223.690 Base-Backbone interact. energy: -0.757 local terms energy: -262.677949 where: bonds (distance) C4'-P energy: -52.403 bonds (distance) P-C4' energy: -52.487 flat angles C4'-P-C4' energy: -62.769 flat angles P-C4'-P energy: -30.334 tors. eta vs tors. theta energy: -64.685 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -862.141070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.141070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.341070 (E_RNA) where: Base-Base interactions energy: -521.674 where: short stacking energy: -221.940 Base-Backbone interact. energy: 0.515 local terms energy: -240.181966 where: bonds (distance) C4'-P energy: -43.347 bonds (distance) P-C4' energy: -47.712 flat angles C4'-P-C4' energy: -51.617 flat angles P-C4'-P energy: -35.266 tors. eta vs tors. theta energy: -62.241 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: 6, replica: 10 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -833.317575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.317575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.917575 (E_RNA) where: Base-Base interactions energy: -463.161 where: short stacking energy: -214.864 Base-Backbone interact. energy: -0.951 local terms energy: -237.805544 where: bonds (distance) C4'-P energy: -49.737 bonds (distance) P-C4' energy: -49.707 flat angles C4'-P-C4' energy: -43.461 flat angles P-C4'-P energy: -43.262 tors. eta vs tors. theta energy: -51.639 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -776.445350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.445350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.445350 (E_RNA) where: Base-Base interactions energy: -422.719 where: short stacking energy: -171.630 Base-Backbone interact. energy: -0.751 local terms energy: -226.975634 where: bonds (distance) C4'-P energy: -51.203 bonds (distance) P-C4' energy: -50.801 flat angles C4'-P-C4' energy: -55.299 flat angles P-C4'-P energy: -34.965 tors. eta vs tors. theta energy: -34.708 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -771.068932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.068932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.668932 (E_RNA) where: Base-Base interactions energy: -415.943 where: short stacking energy: -153.364 Base-Backbone interact. energy: -2.617 local terms energy: -221.108444 where: bonds (distance) C4'-P energy: -46.146 bonds (distance) P-C4' energy: -52.717 flat angles C4'-P-C4' energy: -52.912 flat angles P-C4'-P energy: -33.654 tors. eta vs tors. theta energy: -35.680 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -646.577702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.577702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.377702 (E_RNA) where: Base-Base interactions energy: -342.605 where: short stacking energy: -145.335 Base-Backbone interact. energy: 1.137 local terms energy: -198.910428 where: bonds (distance) C4'-P energy: -44.785 bonds (distance) P-C4' energy: -53.607 flat angles C4'-P-C4' energy: -43.216 flat angles P-C4'-P energy: -27.586 tors. eta vs tors. theta energy: -29.717 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: 26 Temperature: 1.350000 Total energy: -626.438590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.438590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.638590 (E_RNA) where: Base-Base interactions energy: -329.333 where: short stacking energy: -146.884 Base-Backbone interact. energy: -0.737 local terms energy: -222.568489 where: bonds (distance) C4'-P energy: -45.853 bonds (distance) P-C4' energy: -53.992 flat angles C4'-P-C4' energy: -49.279 flat angles P-C4'-P energy: -34.032 tors. eta vs tors. theta energy: -39.412 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: 5 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -1040.564244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.564244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.764244 (E_RNA) where: Base-Base interactions energy: -602.333 where: short stacking energy: -270.941 Base-Backbone interact. energy: -0.447 local terms energy: -300.984185 where: bonds (distance) C4'-P energy: -49.157 bonds (distance) P-C4' energy: -56.735 flat angles C4'-P-C4' energy: -68.512 flat angles P-C4'-P energy: -47.951 tors. eta vs tors. theta energy: -78.629 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -959.156253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.156253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.956253 (E_RNA) where: Base-Base interactions energy: -535.899 where: short stacking energy: -249.897 Base-Backbone interact. energy: -0.071 local terms energy: -289.986657 where: bonds (distance) C4'-P energy: -62.685 bonds (distance) P-C4' energy: -60.832 flat angles C4'-P-C4' energy: -49.738 flat angles P-C4'-P energy: -41.045 tors. eta vs tors. theta energy: -75.687 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -940.615718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.615718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.415718 (E_RNA) where: Base-Base interactions energy: -539.299 where: short stacking energy: -229.321 Base-Backbone interact. energy: -1.642 local terms energy: -266.474248 where: bonds (distance) C4'-P energy: -49.622 bonds (distance) P-C4' energy: -50.235 flat angles C4'-P-C4' energy: -57.580 flat angles P-C4'-P energy: -43.667 tors. eta vs tors. theta energy: -65.370 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -896.361926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.361926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.361926 (E_RNA) where: Base-Base interactions energy: -504.860 where: short stacking energy: -196.972 Base-Backbone interact. energy: -2.470 local terms energy: -254.031991 where: bonds (distance) C4'-P energy: -51.704 bonds (distance) P-C4' energy: -53.977 flat angles C4'-P-C4' energy: -52.395 flat angles P-C4'-P energy: -37.600 tors. eta vs tors. theta energy: -58.356 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -866.815844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.815844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.015844 (E_RNA) where: Base-Base interactions energy: -516.374 where: short stacking energy: -224.039 Base-Backbone interact. energy: -2.795 local terms energy: -246.846018 where: bonds (distance) C4'-P energy: -45.073 bonds (distance) P-C4' energy: -49.837 flat angles C4'-P-C4' energy: -56.036 flat angles P-C4'-P energy: -38.703 tors. eta vs tors. theta energy: -57.197 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: 6, replica: 3 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -773.641418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.641418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.441418 (E_RNA) where: Base-Base interactions energy: -428.285 where: short stacking energy: -175.844 Base-Backbone interact. energy: 0.813 local terms energy: -221.968938 where: bonds (distance) C4'-P energy: -41.725 bonds (distance) P-C4' energy: -59.023 flat angles C4'-P-C4' energy: -52.678 flat angles P-C4'-P energy: -32.391 tors. eta vs tors. theta energy: -36.152 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -807.577166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.577166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.577166 (E_RNA) where: Base-Base interactions energy: -437.862 where: short stacking energy: -177.700 Base-Backbone interact. energy: -1.334 local terms energy: -233.381535 where: bonds (distance) C4'-P energy: -44.193 bonds (distance) P-C4' energy: -53.034 flat angles C4'-P-C4' energy: -52.573 flat angles P-C4'-P energy: -33.224 tors. eta vs tors. theta energy: -50.357 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -718.995327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.995327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.795327 (E_RNA) where: Base-Base interactions energy: -373.743 where: short stacking energy: -151.689 Base-Backbone interact. energy: -1.557 local terms energy: -210.495263 where: bonds (distance) C4'-P energy: -48.972 bonds (distance) P-C4' energy: -46.576 flat angles C4'-P-C4' energy: -47.124 flat angles P-C4'-P energy: -36.788 tors. eta vs tors. theta energy: -31.035 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -703.706330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.706330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.906330 (E_RNA) where: Base-Base interactions energy: -390.564 where: short stacking energy: -179.626 Base-Backbone interact. energy: 0.064 local terms energy: -212.406105 where: bonds (distance) C4'-P energy: -41.881 bonds (distance) P-C4' energy: -41.534 flat angles C4'-P-C4' energy: -49.310 flat angles P-C4'-P energy: -27.856 tors. eta vs tors. theta energy: -51.824 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: 1 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -618.377808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.377808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.177808 (E_RNA) where: Base-Base interactions energy: -355.749 where: short stacking energy: -156.339 Base-Backbone interact. energy: -0.950 local terms energy: -191.479120 where: bonds (distance) C4'-P energy: -42.299 bonds (distance) P-C4' energy: -43.415 flat angles C4'-P-C4' energy: -38.926 flat angles P-C4'-P energy: -27.450 tors. eta vs tors. theta energy: -39.389 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: 5 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -1025.273387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.273387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.473387 (E_RNA) where: Base-Base interactions energy: -596.862 where: short stacking energy: -249.966 Base-Backbone interact. energy: 0.203 local terms energy: -291.813871 where: bonds (distance) C4'-P energy: -59.447 bonds (distance) P-C4' energy: -64.044 flat angles C4'-P-C4' energy: -58.701 flat angles P-C4'-P energy: -34.972 tors. eta vs tors. theta energy: -74.649 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -949.907215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.907215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.107215 (E_RNA) where: Base-Base interactions energy: -549.953 where: short stacking energy: -227.728 Base-Backbone interact. energy: -0.998 local terms energy: -262.155750 where: bonds (distance) C4'-P energy: -45.793 bonds (distance) P-C4' energy: -48.628 flat angles C4'-P-C4' energy: -63.390 flat angles P-C4'-P energy: -45.004 tors. eta vs tors. theta energy: -59.340 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -965.927491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.927491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.127491 (E_RNA) where: Base-Base interactions energy: -559.666 where: short stacking energy: -227.988 Base-Backbone interact. energy: 0.525 local terms energy: -269.986832 where: bonds (distance) C4'-P energy: -42.604 bonds (distance) P-C4' energy: -54.340 flat angles C4'-P-C4' energy: -64.598 flat angles P-C4'-P energy: -40.238 tors. eta vs tors. theta energy: -68.207 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -926.562711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.562711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.362711 (E_RNA) where: Base-Base interactions energy: -547.639 where: short stacking energy: -239.397 Base-Backbone interact. energy: 7.448 local terms energy: -253.171444 where: bonds (distance) C4'-P energy: -49.046 bonds (distance) P-C4' energy: -46.259 flat angles C4'-P-C4' energy: -48.999 flat angles P-C4'-P energy: -39.796 tors. eta vs tors. theta energy: -69.071 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -879.278340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.278340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.278340 (E_RNA) where: Base-Base interactions energy: -521.479 where: short stacking energy: -234.827 Base-Backbone interact. energy: 1.162 local terms energy: -259.961447 where: bonds (distance) C4'-P energy: -39.616 bonds (distance) P-C4' energy: -53.857 flat angles C4'-P-C4' energy: -64.526 flat angles P-C4'-P energy: -34.306 tors. eta vs tors. theta energy: -67.658 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: 6, replica: 3 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -770.181201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.181201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.381201 (E_RNA) where: Base-Base interactions energy: -425.701 where: short stacking energy: -183.376 Base-Backbone interact. energy: 2.934 local terms energy: -219.614165 where: bonds (distance) C4'-P energy: -36.499 bonds (distance) P-C4' energy: -61.759 flat angles C4'-P-C4' energy: -54.496 flat angles P-C4'-P energy: -29.502 tors. eta vs tors. theta energy: -37.358 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -840.673004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.673004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.673004 (E_RNA) where: Base-Base interactions energy: -478.476 where: short stacking energy: -215.887 Base-Backbone interact. energy: 1.242 local terms energy: -237.438825 where: bonds (distance) C4'-P energy: -46.141 bonds (distance) P-C4' energy: -49.232 flat angles C4'-P-C4' energy: -52.144 flat angles P-C4'-P energy: -36.666 tors. eta vs tors. theta energy: -53.256 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -748.409055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.409055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.209055 (E_RNA) where: Base-Base interactions energy: -411.496 where: short stacking energy: -175.756 Base-Backbone interact. energy: -3.216 local terms energy: -200.496246 where: bonds (distance) C4'-P energy: -37.633 bonds (distance) P-C4' energy: -49.699 flat angles C4'-P-C4' energy: -41.708 flat angles P-C4'-P energy: -30.904 tors. eta vs tors. theta energy: -40.553 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -666.919614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.919614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.919614 (E_RNA) where: Base-Base interactions energy: -363.000 where: short stacking energy: -150.025 Base-Backbone interact. energy: -2.026 local terms energy: -202.892776 where: bonds (distance) C4'-P energy: -42.226 bonds (distance) P-C4' energy: -44.631 flat angles C4'-P-C4' energy: -51.499 flat angles P-C4'-P energy: -27.211 tors. eta vs tors. theta energy: -37.326 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: 28 Temperature: 1.350000 Total energy: -644.260409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.260409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.860409 (E_RNA) where: Base-Base interactions energy: -369.054 where: short stacking energy: -167.578 Base-Backbone interact. energy: 0.088 local terms energy: -206.894347 where: bonds (distance) C4'-P energy: -44.294 bonds (distance) P-C4' energy: -58.377 flat angles C4'-P-C4' energy: -42.412 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -39.948 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: 5 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -1050.068668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.068668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.268668 (E_RNA) where: Base-Base interactions energy: -620.930 where: short stacking energy: -268.232 Base-Backbone interact. energy: -0.567 local terms energy: -291.772119 where: bonds (distance) C4'-P energy: -49.960 bonds (distance) P-C4' energy: -55.341 flat angles C4'-P-C4' energy: -59.833 flat angles P-C4'-P energy: -48.978 tors. eta vs tors. theta energy: -77.661 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -987.703105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.703105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.903105 (E_RNA) where: Base-Base interactions energy: -576.556 where: short stacking energy: -237.612 Base-Backbone interact. energy: 3.129 local terms energy: -277.476732 where: bonds (distance) C4'-P energy: -57.380 bonds (distance) P-C4' energy: -56.971 flat angles C4'-P-C4' energy: -54.380 flat angles P-C4'-P energy: -42.776 tors. eta vs tors. theta energy: -65.969 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -969.236488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.236488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.436488 (E_RNA) where: Base-Base interactions energy: -559.101 where: short stacking energy: -242.218 Base-Backbone interact. energy: 0.172 local terms energy: -273.508023 where: bonds (distance) C4'-P energy: -60.084 bonds (distance) P-C4' energy: -50.709 flat angles C4'-P-C4' energy: -56.776 flat angles P-C4'-P energy: -36.454 tors. eta vs tors. theta energy: -69.485 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -903.769615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.769615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.769615 (E_RNA) where: Base-Base interactions energy: -548.113 where: short stacking energy: -223.018 Base-Backbone interact. energy: 6.624 local terms energy: -263.280997 where: bonds (distance) C4'-P energy: -43.408 bonds (distance) P-C4' energy: -55.507 flat angles C4'-P-C4' energy: -54.441 flat angles P-C4'-P energy: -40.788 tors. eta vs tors. theta energy: -69.137 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -905.655395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.655395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.255395 (E_RNA) where: Base-Base interactions energy: -498.457 where: short stacking energy: -215.120 Base-Backbone interact. energy: -0.716 local terms energy: -275.082056 where: bonds (distance) C4'-P energy: -49.735 bonds (distance) P-C4' energy: -61.055 flat angles C4'-P-C4' energy: -61.889 flat angles P-C4'-P energy: -33.411 tors. eta vs tors. theta energy: -68.992 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -855.803237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.803237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.003237 (E_RNA) where: Base-Base interactions energy: -469.329 where: short stacking energy: -210.702 Base-Backbone interact. energy: -1.412 local terms energy: -248.261535 where: bonds (distance) C4'-P energy: -47.054 bonds (distance) P-C4' energy: -60.776 flat angles C4'-P-C4' energy: -52.925 flat angles P-C4'-P energy: -35.568 tors. eta vs tors. theta energy: -51.940 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -751.557989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.557989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.757989 (E_RNA) where: Base-Base interactions energy: -412.329 where: short stacking energy: -157.538 Base-Backbone interact. energy: 1.126 local terms energy: -212.554232 where: bonds (distance) C4'-P energy: -40.761 bonds (distance) P-C4' energy: -57.479 flat angles C4'-P-C4' energy: -57.295 flat angles P-C4'-P energy: -26.322 tors. eta vs tors. theta energy: -30.697 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -766.983231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.983231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.583231 (E_RNA) where: Base-Base interactions energy: -415.019 where: short stacking energy: -178.307 Base-Backbone interact. energy: -0.045 local terms energy: -220.519067 where: bonds (distance) C4'-P energy: -41.016 bonds (distance) P-C4' energy: -52.864 flat angles C4'-P-C4' energy: -49.904 flat angles P-C4'-P energy: -29.425 tors. eta vs tors. theta energy: -47.310 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -677.467834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.467834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.467834 (E_RNA) where: Base-Base interactions energy: -365.998 where: short stacking energy: -161.988 Base-Backbone interact. energy: -2.291 local terms energy: -210.178894 where: bonds (distance) C4'-P energy: -35.412 bonds (distance) P-C4' energy: -59.226 flat angles C4'-P-C4' energy: -42.257 flat angles P-C4'-P energy: -34.013 tors. eta vs tors. theta energy: -39.271 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: 29 Temperature: 1.350000 Total energy: -611.015884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.015884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.815884 (E_RNA) where: Base-Base interactions energy: -318.330 where: short stacking energy: -149.413 Base-Backbone interact. energy: -0.723 local terms energy: -212.762581 where: bonds (distance) C4'-P energy: -43.188 bonds (distance) P-C4' energy: -50.867 flat angles C4'-P-C4' energy: -46.522 flat angles P-C4'-P energy: -31.384 tors. eta vs tors. theta energy: -40.802 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: 5 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -1046.428767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.428767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.628767 (E_RNA) where: Base-Base interactions energy: -632.288 where: short stacking energy: -257.038 Base-Backbone interact. energy: -0.686 local terms energy: -276.654399 where: bonds (distance) C4'-P energy: -55.508 bonds (distance) P-C4' energy: -48.704 flat angles C4'-P-C4' energy: -53.917 flat angles P-C4'-P energy: -46.382 tors. eta vs tors. theta energy: -72.143 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -988.613335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.613335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.813335 (E_RNA) where: Base-Base interactions energy: -565.464 where: short stacking energy: -235.021 Base-Backbone interact. energy: -2.116 local terms energy: -284.233639 where: bonds (distance) C4'-P energy: -58.668 bonds (distance) P-C4' energy: -56.324 flat angles C4'-P-C4' energy: -59.500 flat angles P-C4'-P energy: -49.766 tors. eta vs tors. theta energy: -59.975 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -976.640555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.640555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.440555 (E_RNA) where: Base-Base interactions energy: -580.004 where: short stacking energy: -251.814 Base-Backbone interact. energy: -1.400 local terms energy: -262.036380 where: bonds (distance) C4'-P energy: -57.842 bonds (distance) P-C4' energy: -45.593 flat angles C4'-P-C4' energy: -54.785 flat angles P-C4'-P energy: -39.763 tors. eta vs tors. theta energy: -64.054 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -918.526917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.526917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.126917 (E_RNA) where: Base-Base interactions energy: -546.470 where: short stacking energy: -219.762 Base-Backbone interact. energy: -0.461 local terms energy: -276.195992 where: bonds (distance) C4'-P energy: -59.330 bonds (distance) P-C4' energy: -58.860 flat angles C4'-P-C4' energy: -51.593 flat angles P-C4'-P energy: -36.360 tors. eta vs tors. theta energy: -70.053 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: 5, replica: 9 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -891.040872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.040872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.040872 (E_RNA) where: Base-Base interactions energy: -500.610 where: short stacking energy: -225.386 Base-Backbone interact. energy: 0.268 local terms energy: -255.699431 where: bonds (distance) C4'-P energy: -57.008 bonds (distance) P-C4' energy: -39.363 flat angles C4'-P-C4' energy: -60.100 flat angles P-C4'-P energy: -37.046 tors. eta vs tors. theta energy: -62.183 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -876.153786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.153786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.953786 (E_RNA) where: Base-Base interactions energy: -487.379 where: short stacking energy: -206.813 Base-Backbone interact. energy: -0.403 local terms energy: -255.171934 where: bonds (distance) C4'-P energy: -47.841 bonds (distance) P-C4' energy: -56.327 flat angles C4'-P-C4' energy: -54.365 flat angles P-C4'-P energy: -38.601 tors. eta vs tors. theta energy: -58.038 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -805.578269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.578269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.578269 (E_RNA) where: Base-Base interactions energy: -454.769 where: short stacking energy: -198.681 Base-Backbone interact. energy: -0.429 local terms energy: -215.380188 where: bonds (distance) C4'-P energy: -41.550 bonds (distance) P-C4' energy: -40.694 flat angles C4'-P-C4' energy: -53.359 flat angles P-C4'-P energy: -29.207 tors. eta vs tors. theta energy: -50.571 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -757.851528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.851528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.251528 (E_RNA) where: Base-Base interactions energy: -420.855 where: short stacking energy: -165.843 Base-Backbone interact. energy: -0.919 local terms energy: -215.477210 where: bonds (distance) C4'-P energy: -52.159 bonds (distance) P-C4' energy: -39.405 flat angles C4'-P-C4' energy: -48.289 flat angles P-C4'-P energy: -31.804 tors. eta vs tors. theta energy: -43.821 Dist. restrs. and SS energy: -120.600 (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: 30 Temperature: 1.300000 Total energy: -705.784479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.784479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.984479 (E_RNA) where: Base-Base interactions energy: -383.596 where: short stacking energy: -174.874 Base-Backbone interact. energy: 1.308 local terms energy: -195.695729 where: bonds (distance) C4'-P energy: -36.202 bonds (distance) P-C4' energy: -41.161 flat angles C4'-P-C4' energy: -55.979 flat angles P-C4'-P energy: -28.332 tors. eta vs tors. theta energy: -34.022 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -560.564976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.564976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.764976 (E_RNA) where: Base-Base interactions energy: -292.431 where: short stacking energy: -124.979 Base-Backbone interact. energy: -3.325 local terms energy: -173.008546 where: bonds (distance) C4'-P energy: -47.296 bonds (distance) P-C4' energy: -50.194 flat angles C4'-P-C4' energy: -36.577 flat angles P-C4'-P energy: -20.537 tors. eta vs tors. theta energy: -18.404 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: 5 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -1044.008835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.008835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.208835 (E_RNA) where: Base-Base interactions energy: -615.002 where: short stacking energy: -242.098 Base-Backbone interact. energy: -2.655 local terms energy: -289.552304 where: bonds (distance) C4'-P energy: -56.069 bonds (distance) P-C4' energy: -59.579 flat angles C4'-P-C4' energy: -58.872 flat angles P-C4'-P energy: -38.117 tors. eta vs tors. theta energy: -76.915 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -1010.708322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.708322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.708322 (E_RNA) where: Base-Base interactions energy: -584.609 where: short stacking energy: -259.622 Base-Backbone interact. energy: -2.009 local terms energy: -289.089990 where: bonds (distance) C4'-P energy: -59.840 bonds (distance) P-C4' energy: -56.778 flat angles C4'-P-C4' energy: -60.947 flat angles P-C4'-P energy: -37.513 tors. eta vs tors. theta energy: -74.012 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -986.993171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.993171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.193171 (E_RNA) where: Base-Base interactions energy: -570.975 where: short stacking energy: -268.392 Base-Backbone interact. energy: -1.358 local terms energy: -277.859974 where: bonds (distance) C4'-P energy: -52.318 bonds (distance) P-C4' energy: -51.689 flat angles C4'-P-C4' energy: -60.556 flat angles P-C4'-P energy: -38.165 tors. eta vs tors. theta energy: -75.132 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -915.684241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.684241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.884241 (E_RNA) where: Base-Base interactions energy: -520.239 where: short stacking energy: -232.075 Base-Backbone interact. energy: 0.617 local terms energy: -259.261982 where: bonds (distance) C4'-P energy: -46.386 bonds (distance) P-C4' energy: -52.976 flat angles C4'-P-C4' energy: -56.052 flat angles P-C4'-P energy: -38.713 tors. eta vs tors. theta energy: -65.135 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -895.300476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.300476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.500476 (E_RNA) where: Base-Base interactions energy: -534.705 where: short stacking energy: -228.878 Base-Backbone interact. energy: -1.610 local terms energy: -258.185476 where: bonds (distance) C4'-P energy: -41.348 bonds (distance) P-C4' energy: -54.189 flat angles C4'-P-C4' energy: -55.382 flat angles P-C4'-P energy: -39.893 tors. eta vs tors. theta energy: -67.373 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: 6, replica: 10 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -881.000321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.000321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.000321 (E_RNA) where: Base-Base interactions energy: -505.697 where: short stacking energy: -238.087 Base-Backbone interact. energy: -1.143 local terms energy: -239.160223 where: bonds (distance) C4'-P energy: -53.372 bonds (distance) P-C4' energy: -46.967 flat angles C4'-P-C4' energy: -48.690 flat angles P-C4'-P energy: -30.831 tors. eta vs tors. theta energy: -59.299 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -788.860392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.860392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.660392 (E_RNA) where: Base-Base interactions energy: -436.598 where: short stacking energy: -183.238 Base-Backbone interact. energy: 3.563 local terms energy: -222.625622 where: bonds (distance) C4'-P energy: -37.187 bonds (distance) P-C4' energy: -52.848 flat angles C4'-P-C4' energy: -58.316 flat angles P-C4'-P energy: -25.187 tors. eta vs tors. theta energy: -49.088 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -730.498610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.498610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.098610 (E_RNA) where: Base-Base interactions energy: -393.954 where: short stacking energy: -177.714 Base-Backbone interact. energy: 0.998 local terms energy: -206.142119 where: bonds (distance) C4'-P energy: -42.318 bonds (distance) P-C4' energy: -45.505 flat angles C4'-P-C4' energy: -50.957 flat angles P-C4'-P energy: -29.401 tors. eta vs tors. theta energy: -37.961 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -711.222500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.222500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.422500 (E_RNA) where: Base-Base interactions energy: -380.823 where: short stacking energy: -160.709 Base-Backbone interact. energy: -0.477 local terms energy: -211.122061 where: bonds (distance) C4'-P energy: -46.883 bonds (distance) P-C4' energy: -51.193 flat angles C4'-P-C4' energy: -46.947 flat angles P-C4'-P energy: -26.405 tors. eta vs tors. theta energy: -39.694 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: 10, replica: 1 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -612.013495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.013495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.813495 (E_RNA) where: Base-Base interactions energy: -319.943 where: short stacking energy: -135.502 Base-Backbone interact. energy: -0.698 local terms energy: -185.171811 where: bonds (distance) C4'-P energy: -31.112 bonds (distance) P-C4' energy: -53.779 flat angles C4'-P-C4' energy: -45.274 flat angles P-C4'-P energy: -21.400 tors. eta vs tors. theta energy: -33.607 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: 32 Temperature: 0.900000 Total energy: -1016.210904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.210904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.210904 (E_RNA) where: Base-Base interactions energy: -590.555 where: short stacking energy: -237.503 Base-Backbone interact. energy: -1.333 local terms energy: -289.322952 where: bonds (distance) C4'-P energy: -57.415 bonds (distance) P-C4' energy: -53.066 flat angles C4'-P-C4' energy: -70.124 flat angles P-C4'-P energy: -37.048 tors. eta vs tors. theta energy: -71.670 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -1029.996110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.996110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.996110 (E_RNA) where: Base-Base interactions energy: -604.980 where: short stacking energy: -262.562 Base-Backbone interact. energy: -1.681 local terms energy: -288.335306 where: bonds (distance) C4'-P energy: -54.821 bonds (distance) P-C4' energy: -60.887 flat angles C4'-P-C4' energy: -58.912 flat angles P-C4'-P energy: -37.700 tors. eta vs tors. theta energy: -76.015 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -960.548033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.548033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.548033 (E_RNA) where: Base-Base interactions energy: -555.733 where: short stacking energy: -240.514 Base-Backbone interact. energy: -0.541 local terms energy: -269.273533 where: bonds (distance) C4'-P energy: -48.891 bonds (distance) P-C4' energy: -51.361 flat angles C4'-P-C4' energy: -57.922 flat angles P-C4'-P energy: -45.597 tors. eta vs tors. theta energy: -65.504 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -918.439432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.439432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.439432 (E_RNA) where: Base-Base interactions energy: -538.965 where: short stacking energy: -231.144 Base-Backbone interact. energy: 0.649 local terms energy: -245.123667 where: bonds (distance) C4'-P energy: -40.654 bonds (distance) P-C4' energy: -50.719 flat angles C4'-P-C4' energy: -58.087 flat angles P-C4'-P energy: -38.349 tors. eta vs tors. theta energy: -57.314 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -890.095288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.095288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.895288 (E_RNA) where: Base-Base interactions energy: -494.029 where: short stacking energy: -212.612 Base-Backbone interact. energy: -1.897 local terms energy: -260.970002 where: bonds (distance) C4'-P energy: -55.981 bonds (distance) P-C4' energy: -58.761 flat angles C4'-P-C4' energy: -48.210 flat angles P-C4'-P energy: -35.940 tors. eta vs tors. theta energy: -62.079 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -880.557471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.557471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.557471 (E_RNA) where: Base-Base interactions energy: -520.045 where: short stacking energy: -220.209 Base-Backbone interact. energy: -1.298 local terms energy: -260.214133 where: bonds (distance) C4'-P energy: -47.104 bonds (distance) P-C4' energy: -52.646 flat angles C4'-P-C4' energy: -57.966 flat angles P-C4'-P energy: -31.471 tors. eta vs tors. theta energy: -71.027 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: 7, replica: 2 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -789.628838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.628838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.828838 (E_RNA) where: Base-Base interactions energy: -445.608 where: short stacking energy: -188.317 Base-Backbone interact. energy: 0.842 local terms energy: -217.063611 where: bonds (distance) C4'-P energy: -37.928 bonds (distance) P-C4' energy: -52.746 flat angles C4'-P-C4' energy: -47.873 flat angles P-C4'-P energy: -30.751 tors. eta vs tors. theta energy: -47.766 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -769.495198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.495198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.695198 (E_RNA) where: Base-Base interactions energy: -416.865 where: short stacking energy: -180.154 Base-Backbone interact. energy: 1.120 local terms energy: -216.950297 where: bonds (distance) C4'-P energy: -34.307 bonds (distance) P-C4' energy: -53.600 flat angles C4'-P-C4' energy: -48.195 flat angles P-C4'-P energy: -37.813 tors. eta vs tors. theta energy: -43.035 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -702.792034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.792034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.792034 (E_RNA) where: Base-Base interactions energy: -383.737 where: short stacking energy: -162.984 Base-Backbone interact. energy: -1.153 local terms energy: -191.902482 where: bonds (distance) C4'-P energy: -41.332 bonds (distance) P-C4' energy: -44.903 flat angles C4'-P-C4' energy: -38.600 flat angles P-C4'-P energy: -29.136 tors. eta vs tors. theta energy: -37.931 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -604.213892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.213892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.413892 (E_RNA) where: Base-Base interactions energy: -316.250 where: short stacking energy: -134.852 Base-Backbone interact. energy: -0.124 local terms energy: -187.039972 where: bonds (distance) C4'-P energy: -47.403 bonds (distance) P-C4' energy: -34.930 flat angles C4'-P-C4' energy: -45.389 flat angles P-C4'-P energy: -38.180 tors. eta vs tors. theta energy: -21.138 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: 7 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -1048.724885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.724885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.924885 (E_RNA) where: Base-Base interactions energy: -610.999 where: short stacking energy: -263.351 Base-Backbone interact. energy: 0.708 local terms energy: -301.633794 where: bonds (distance) C4'-P energy: -57.567 bonds (distance) P-C4' energy: -59.414 flat angles C4'-P-C4' energy: -65.344 flat angles P-C4'-P energy: -42.361 tors. eta vs tors. theta energy: -76.948 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -1037.745371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.745371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.745371 (E_RNA) where: Base-Base interactions energy: -612.788 where: short stacking energy: -261.078 Base-Backbone interact. energy: -1.599 local terms energy: -288.357668 where: bonds (distance) C4'-P energy: -51.100 bonds (distance) P-C4' energy: -52.451 flat angles C4'-P-C4' energy: -62.480 flat angles P-C4'-P energy: -41.603 tors. eta vs tors. theta energy: -80.724 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -991.895336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.895336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.895336 (E_RNA) where: Base-Base interactions energy: -585.555 where: short stacking energy: -257.041 Base-Backbone interact. energy: -2.373 local terms energy: -268.967653 where: bonds (distance) C4'-P energy: -49.297 bonds (distance) P-C4' energy: -47.433 flat angles C4'-P-C4' energy: -62.128 flat angles P-C4'-P energy: -41.161 tors. eta vs tors. theta energy: -68.949 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -948.617281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.617281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.617281 (E_RNA) where: Base-Base interactions energy: -543.342 where: short stacking energy: -250.198 Base-Backbone interact. energy: -0.390 local terms energy: -269.885810 where: bonds (distance) C4'-P energy: -52.021 bonds (distance) P-C4' energy: -50.705 flat angles C4'-P-C4' energy: -55.221 flat angles P-C4'-P energy: -43.840 tors. eta vs tors. theta energy: -68.099 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -880.405717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.405717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.205717 (E_RNA) where: Base-Base interactions energy: -495.932 where: short stacking energy: -237.445 Base-Backbone interact. energy: -0.359 local terms energy: -250.914665 where: bonds (distance) C4'-P energy: -40.544 bonds (distance) P-C4' energy: -48.437 flat angles C4'-P-C4' energy: -59.612 flat angles P-C4'-P energy: -35.593 tors. eta vs tors. theta energy: -66.728 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -895.061149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.061149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.061149 (E_RNA) where: Base-Base interactions energy: -543.877 where: short stacking energy: -239.293 Base-Backbone interact. energy: -1.070 local terms energy: -251.114109 where: bonds (distance) C4'-P energy: -46.251 bonds (distance) P-C4' energy: -46.876 flat angles C4'-P-C4' energy: -51.859 flat angles P-C4'-P energy: -36.923 tors. eta vs tors. theta energy: -69.205 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: 7, replica: 2 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -797.658258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.658258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.058258 (E_RNA) where: Base-Base interactions energy: -452.946 where: short stacking energy: -192.488 Base-Backbone interact. energy: 0.040 local terms energy: -215.151688 where: bonds (distance) C4'-P energy: -41.087 bonds (distance) P-C4' energy: -49.790 flat angles C4'-P-C4' energy: -50.863 flat angles P-C4'-P energy: -31.808 tors. eta vs tors. theta energy: -41.603 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -758.561020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.561020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.761020 (E_RNA) where: Base-Base interactions energy: -401.982 where: short stacking energy: -161.420 Base-Backbone interact. energy: 1.049 local terms energy: -220.827914 where: bonds (distance) C4'-P energy: -43.717 bonds (distance) P-C4' energy: -55.809 flat angles C4'-P-C4' energy: -56.170 flat angles P-C4'-P energy: -23.608 tors. eta vs tors. theta energy: -41.524 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -711.476403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.476403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.676403 (E_RNA) where: Base-Base interactions energy: -385.740 where: short stacking energy: -149.165 Base-Backbone interact. energy: -3.060 local terms energy: -194.876659 where: bonds (distance) C4'-P energy: -35.582 bonds (distance) P-C4' energy: -49.711 flat angles C4'-P-C4' energy: -44.985 flat angles P-C4'-P energy: -30.593 tors. eta vs tors. theta energy: -34.007 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -624.184899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.184899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.984899 (E_RNA) where: Base-Base interactions energy: -328.531 where: short stacking energy: -124.105 Base-Backbone interact. energy: 0.778 local terms energy: -181.232425 where: bonds (distance) C4'-P energy: -42.997 bonds (distance) P-C4' energy: -48.365 flat angles C4'-P-C4' energy: -41.883 flat angles P-C4'-P energy: -29.332 tors. eta vs tors. theta energy: -18.655 Dist. restrs. and SS energy: -115.200 (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: 5 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -1058.519997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.519997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.319997 (E_RNA) where: Base-Base interactions energy: -617.850 where: short stacking energy: -258.249 Base-Backbone interact. energy: -0.443 local terms energy: -307.026617 where: bonds (distance) C4'-P energy: -57.053 bonds (distance) P-C4' energy: -64.103 flat angles C4'-P-C4' energy: -65.594 flat angles P-C4'-P energy: -45.509 tors. eta vs tors. theta energy: -74.767 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -1024.151646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.151646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.351646 (E_RNA) where: Base-Base interactions energy: -603.246 where: short stacking energy: -263.447 Base-Backbone interact. energy: -1.106 local terms energy: -283.000077 where: bonds (distance) C4'-P energy: -53.173 bonds (distance) P-C4' energy: -57.589 flat angles C4'-P-C4' energy: -60.335 flat angles P-C4'-P energy: -41.708 tors. eta vs tors. theta energy: -70.195 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -962.009037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.009037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.209037 (E_RNA) where: Base-Base interactions energy: -563.729 where: short stacking energy: -258.659 Base-Backbone interact. energy: -1.489 local terms energy: -259.990374 where: bonds (distance) C4'-P energy: -51.120 bonds (distance) P-C4' energy: -50.655 flat angles C4'-P-C4' energy: -54.715 flat angles P-C4'-P energy: -37.822 tors. eta vs tors. theta energy: -65.679 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -951.091315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.091315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.091315 (E_RNA) where: Base-Base interactions energy: -566.628 where: short stacking energy: -232.441 Base-Backbone interact. energy: -1.094 local terms energy: -248.370072 where: bonds (distance) C4'-P energy: -56.096 bonds (distance) P-C4' energy: -49.123 flat angles C4'-P-C4' energy: -57.892 flat angles P-C4'-P energy: -28.355 tors. eta vs tors. theta energy: -56.905 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -886.925165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.925165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.125165 (E_RNA) where: Base-Base interactions energy: -506.428 where: short stacking energy: -212.789 Base-Backbone interact. energy: 1.293 local terms energy: -244.990338 where: bonds (distance) C4'-P energy: -49.532 bonds (distance) P-C4' energy: -53.121 flat angles C4'-P-C4' energy: -54.894 flat angles P-C4'-P energy: -33.754 tors. eta vs tors. theta energy: -53.689 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -891.759782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.759782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.759782 (E_RNA) where: Base-Base interactions energy: -533.012 where: short stacking energy: -209.746 Base-Backbone interact. energy: -4.385 local terms energy: -255.363102 where: bonds (distance) C4'-P energy: -49.934 bonds (distance) P-C4' energy: -50.921 flat angles C4'-P-C4' energy: -55.101 flat angles P-C4'-P energy: -41.385 tors. eta vs tors. theta energy: -58.023 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: 7, replica: 2 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -819.652865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.652865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.252865 (E_RNA) where: Base-Base interactions energy: -473.005 where: short stacking energy: -204.467 Base-Backbone interact. energy: -0.247 local terms energy: -215.001318 where: bonds (distance) C4'-P energy: -47.904 bonds (distance) P-C4' energy: -42.653 flat angles C4'-P-C4' energy: -47.781 flat angles P-C4'-P energy: -30.416 tors. eta vs tors. theta energy: -46.247 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -778.975287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.975287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.375287 (E_RNA) where: Base-Base interactions energy: -439.607 where: short stacking energy: -188.620 Base-Backbone interact. energy: 1.944 local terms energy: -211.712469 where: bonds (distance) C4'-P energy: -53.131 bonds (distance) P-C4' energy: -44.075 flat angles C4'-P-C4' energy: -49.493 flat angles P-C4'-P energy: -28.027 tors. eta vs tors. theta energy: -36.987 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -709.710532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.710532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.110532 (E_RNA) where: Base-Base interactions energy: -392.247 where: short stacking energy: -154.741 Base-Backbone interact. energy: 0.170 local terms energy: -188.033833 where: bonds (distance) C4'-P energy: -37.411 bonds (distance) P-C4' energy: -42.694 flat angles C4'-P-C4' energy: -42.809 flat angles P-C4'-P energy: -27.786 tors. eta vs tors. theta energy: -37.334 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -675.745948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.745948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.945948 (E_RNA) where: Base-Base interactions energy: -375.963 where: short stacking energy: -165.698 Base-Backbone interact. energy: -0.799 local terms energy: -180.183736 where: bonds (distance) C4'-P energy: -37.759 bonds (distance) P-C4' energy: -45.364 flat angles C4'-P-C4' energy: -32.438 flat angles P-C4'-P energy: -27.160 tors. eta vs tors. theta energy: -37.462 Dist. restrs. and SS energy: -118.800 (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: 35 Temperature: 0.900000 Total energy: -1039.836215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.836215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.636215 (E_RNA) where: Base-Base interactions energy: -615.991 where: short stacking energy: -263.862 Base-Backbone interact. energy: 0.675 local terms energy: -291.319503 where: bonds (distance) C4'-P energy: -48.659 bonds (distance) P-C4' energy: -57.920 flat angles C4'-P-C4' energy: -57.694 flat angles P-C4'-P energy: -44.040 tors. eta vs tors. theta energy: -83.007 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -1016.459941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.459941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.459941 (E_RNA) where: Base-Base interactions energy: -590.028 where: short stacking energy: -258.190 Base-Backbone interact. energy: -2.344 local terms energy: -289.088134 where: bonds (distance) C4'-P energy: -53.144 bonds (distance) P-C4' energy: -60.369 flat angles C4'-P-C4' energy: -64.722 flat angles P-C4'-P energy: -41.083 tors. eta vs tors. theta energy: -69.770 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -964.680738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.680738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.480738 (E_RNA) where: Base-Base interactions energy: -561.623 where: short stacking energy: -258.410 Base-Backbone interact. energy: -1.256 local terms energy: -268.601128 where: bonds (distance) C4'-P energy: -48.891 bonds (distance) P-C4' energy: -47.630 flat angles C4'-P-C4' energy: -57.555 flat angles P-C4'-P energy: -40.647 tors. eta vs tors. theta energy: -73.878 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -934.600035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.600035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.800035 (E_RNA) where: Base-Base interactions energy: -542.940 where: short stacking energy: -234.323 Base-Backbone interact. energy: 1.214 local terms energy: -256.074616 where: bonds (distance) C4'-P energy: -46.732 bonds (distance) P-C4' energy: -55.061 flat angles C4'-P-C4' energy: -54.347 flat angles P-C4'-P energy: -32.360 tors. eta vs tors. theta energy: -67.574 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -938.138792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.138792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.138792 (E_RNA) where: Base-Base interactions energy: -541.258 where: short stacking energy: -241.034 Base-Backbone interact. energy: 1.467 local terms energy: -263.347322 where: bonds (distance) C4'-P energy: -46.945 bonds (distance) P-C4' energy: -52.713 flat angles C4'-P-C4' energy: -53.260 flat angles P-C4'-P energy: -42.749 tors. eta vs tors. theta energy: -67.680 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -859.396541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.396541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.196541 (E_RNA) where: Base-Base interactions energy: -508.212 where: short stacking energy: -215.456 Base-Backbone interact. energy: 3.873 local terms energy: -257.857998 where: bonds (distance) C4'-P energy: -36.842 bonds (distance) P-C4' energy: -61.011 flat angles C4'-P-C4' energy: -59.282 flat angles P-C4'-P energy: -29.925 tors. eta vs tors. theta energy: -70.799 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: 7, replica: 2 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -808.337485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.337485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.337485 (E_RNA) where: Base-Base interactions energy: -450.874 where: short stacking energy: -203.108 Base-Backbone interact. energy: 0.880 local terms energy: -232.343722 where: bonds (distance) C4'-P energy: -42.412 bonds (distance) P-C4' energy: -38.256 flat angles C4'-P-C4' energy: -59.838 flat angles P-C4'-P energy: -34.032 tors. eta vs tors. theta energy: -57.805 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -772.883677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.883677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.083677 (E_RNA) where: Base-Base interactions energy: -419.621 where: short stacking energy: -186.870 Base-Backbone interact. energy: -0.714 local terms energy: -215.748957 where: bonds (distance) C4'-P energy: -45.144 bonds (distance) P-C4' energy: -51.774 flat angles C4'-P-C4' energy: -50.455 flat angles P-C4'-P energy: -27.139 tors. eta vs tors. theta energy: -41.237 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -668.740875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.740875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.540875 (E_RNA) where: Base-Base interactions energy: -349.229 where: short stacking energy: -132.975 Base-Backbone interact. energy: 0.827 local terms energy: -196.138813 where: bonds (distance) C4'-P energy: -43.077 bonds (distance) P-C4' energy: -58.713 flat angles C4'-P-C4' energy: -47.619 flat angles P-C4'-P energy: -18.600 tors. eta vs tors. theta energy: -28.130 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -770.289561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.289561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.289561 (E_RNA) where: Base-Base interactions energy: -437.895 where: short stacking energy: -174.450 Base-Backbone interact. energy: 1.246 local terms energy: -198.640259 where: bonds (distance) C4'-P energy: -51.388 bonds (distance) P-C4' energy: -41.979 flat angles C4'-P-C4' energy: -42.034 flat angles P-C4'-P energy: -23.065 tors. eta vs tors. theta energy: -40.175 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -1048.958815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.958815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.158815 (E_RNA) where: Base-Base interactions energy: -616.652 where: short stacking energy: -253.191 Base-Backbone interact. energy: -2.166 local terms energy: -293.340768 where: bonds (distance) C4'-P energy: -57.401 bonds (distance) P-C4' energy: -58.391 flat angles C4'-P-C4' energy: -58.609 flat angles P-C4'-P energy: -37.766 tors. eta vs tors. theta energy: -81.174 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -993.454603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.454603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.454603 (E_RNA) where: Base-Base interactions energy: -580.070 where: short stacking energy: -262.718 Base-Backbone interact. energy: 1.178 local terms energy: -279.562909 where: bonds (distance) C4'-P energy: -56.903 bonds (distance) P-C4' energy: -48.145 flat angles C4'-P-C4' energy: -59.167 flat angles P-C4'-P energy: -44.262 tors. eta vs tors. theta energy: -71.085 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -982.046499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.046499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.246499 (E_RNA) where: Base-Base interactions energy: -567.599 where: short stacking energy: -249.989 Base-Backbone interact. energy: -0.814 local terms energy: -276.833922 where: bonds (distance) C4'-P energy: -60.711 bonds (distance) P-C4' energy: -60.726 flat angles C4'-P-C4' energy: -54.936 flat angles P-C4'-P energy: -33.844 tors. eta vs tors. theta energy: -66.617 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -937.353972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.353972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.353972 (E_RNA) where: Base-Base interactions energy: -545.953 where: short stacking energy: -242.866 Base-Backbone interact. energy: -1.579 local terms energy: -254.821265 where: bonds (distance) C4'-P energy: -49.933 bonds (distance) P-C4' energy: -57.204 flat angles C4'-P-C4' energy: -54.968 flat angles P-C4'-P energy: -29.126 tors. eta vs tors. theta energy: -63.590 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -897.873320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.873320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.873320 (E_RNA) where: Base-Base interactions energy: -514.170 where: short stacking energy: -229.846 Base-Backbone interact. energy: -0.868 local terms energy: -247.835389 where: bonds (distance) C4'-P energy: -50.285 bonds (distance) P-C4' energy: -50.133 flat angles C4'-P-C4' energy: -57.036 flat angles P-C4'-P energy: -25.078 tors. eta vs tors. theta energy: -65.303 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -867.345587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.345587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.345587 (E_RNA) where: Base-Base interactions energy: -503.416 where: short stacking energy: -207.817 Base-Backbone interact. energy: 3.013 local terms energy: -267.942212 where: bonds (distance) C4'-P energy: -58.112 bonds (distance) P-C4' energy: -51.251 flat angles C4'-P-C4' energy: -62.082 flat angles P-C4'-P energy: -34.970 tors. eta vs tors. theta energy: -61.526 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: 7, replica: 2 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -816.057190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.057190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.057190 (E_RNA) where: Base-Base interactions energy: -457.803 where: short stacking energy: -186.125 Base-Backbone interact. energy: 1.474 local terms energy: -224.728218 where: bonds (distance) C4'-P energy: -40.178 bonds (distance) P-C4' energy: -46.892 flat angles C4'-P-C4' energy: -56.322 flat angles P-C4'-P energy: -31.961 tors. eta vs tors. theta energy: -49.375 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -774.939608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.939608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.939608 (E_RNA) where: Base-Base interactions energy: -422.599 where: short stacking energy: -178.524 Base-Backbone interact. energy: -0.583 local terms energy: -216.757608 where: bonds (distance) C4'-P energy: -33.570 bonds (distance) P-C4' energy: -57.985 flat angles C4'-P-C4' energy: -54.170 flat angles P-C4'-P energy: -33.388 tors. eta vs tors. theta energy: -37.645 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -777.363932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.363932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.363932 (E_RNA) where: Base-Base interactions energy: -422.197 where: short stacking energy: -162.338 Base-Backbone interact. energy: 0.024 local terms energy: -220.190256 where: bonds (distance) C4'-P energy: -43.835 bonds (distance) P-C4' energy: -55.737 flat angles C4'-P-C4' energy: -46.733 flat angles P-C4'-P energy: -30.399 tors. eta vs tors. theta energy: -43.486 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -706.273702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.273702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.273702 (E_RNA) where: Base-Base interactions energy: -400.723 where: short stacking energy: -161.326 Base-Backbone interact. energy: 1.136 local terms energy: -180.686378 where: bonds (distance) C4'-P energy: -33.438 bonds (distance) P-C4' energy: -47.478 flat angles C4'-P-C4' energy: -39.798 flat angles P-C4'-P energy: -30.338 tors. eta vs tors. theta energy: -29.635 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -1091.052930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.052930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.052930 (E_RNA) where: Base-Base interactions energy: -649.750 where: short stacking energy: -261.049 Base-Backbone interact. energy: -0.981 local terms energy: -305.321474 where: bonds (distance) C4'-P energy: -61.257 bonds (distance) P-C4' energy: -55.236 flat angles C4'-P-C4' energy: -64.600 flat angles P-C4'-P energy: -40.651 tors. eta vs tors. theta energy: -83.577 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -983.778307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.778307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.778307 (E_RNA) where: Base-Base interactions energy: -562.406 where: short stacking energy: -230.518 Base-Backbone interact. energy: -0.739 local terms energy: -285.634185 where: bonds (distance) C4'-P energy: -53.306 bonds (distance) P-C4' energy: -60.398 flat angles C4'-P-C4' energy: -63.753 flat angles P-C4'-P energy: -38.493 tors. eta vs tors. theta energy: -69.684 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -978.132360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.132360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.932360 (E_RNA) where: Base-Base interactions energy: -576.787 where: short stacking energy: -242.345 Base-Backbone interact. energy: -0.827 local terms energy: -267.318461 where: bonds (distance) C4'-P energy: -50.827 bonds (distance) P-C4' energy: -55.988 flat angles C4'-P-C4' energy: -54.588 flat angles P-C4'-P energy: -32.185 tors. eta vs tors. theta energy: -73.730 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -916.959848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.959848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.159848 (E_RNA) where: Base-Base interactions energy: -513.008 where: short stacking energy: -240.679 Base-Backbone interact. energy: -1.014 local terms energy: -266.138199 where: bonds (distance) C4'-P energy: -49.089 bonds (distance) P-C4' energy: -59.314 flat angles C4'-P-C4' energy: -54.594 flat angles P-C4'-P energy: -41.935 tors. eta vs tors. theta energy: -61.206 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -881.931391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.931391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.531391 (E_RNA) where: Base-Base interactions energy: -477.492 where: short stacking energy: -197.967 Base-Backbone interact. energy: -0.315 local terms energy: -272.724893 where: bonds (distance) C4'-P energy: -56.644 bonds (distance) P-C4' energy: -53.853 flat angles C4'-P-C4' energy: -61.981 flat angles P-C4'-P energy: -41.547 tors. eta vs tors. theta energy: -58.699 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -853.880968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.880968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.680968 (E_RNA) where: Base-Base interactions energy: -485.353 where: short stacking energy: -208.110 Base-Backbone interact. energy: -0.919 local terms energy: -234.408231 where: bonds (distance) C4'-P energy: -45.840 bonds (distance) P-C4' energy: -50.025 flat angles C4'-P-C4' energy: -51.027 flat angles P-C4'-P energy: -34.709 tors. eta vs tors. theta energy: -52.808 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -825.760705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.760705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.960705 (E_RNA) where: Base-Base interactions energy: -481.595 where: short stacking energy: -207.944 Base-Backbone interact. energy: 1.597 local terms energy: -244.961981 where: bonds (distance) C4'-P energy: -46.934 bonds (distance) P-C4' energy: -52.999 flat angles C4'-P-C4' energy: -46.513 flat angles P-C4'-P energy: -37.842 tors. eta vs tors. theta energy: -60.673 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: 1 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -832.729631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.729631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.529631 (E_RNA) where: Base-Base interactions energy: -463.907 where: short stacking energy: -197.723 Base-Backbone interact. energy: 0.220 local terms energy: -235.842054 where: bonds (distance) C4'-P energy: -43.190 bonds (distance) P-C4' energy: -49.565 flat angles C4'-P-C4' energy: -58.224 flat angles P-C4'-P energy: -34.851 tors. eta vs tors. theta energy: -50.012 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -751.840742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.840742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.240742 (E_RNA) where: Base-Base interactions energy: -425.315 where: short stacking energy: -184.196 Base-Backbone interact. energy: 1.646 local terms energy: -198.571825 where: bonds (distance) C4'-P energy: -39.112 bonds (distance) P-C4' energy: -45.768 flat angles C4'-P-C4' energy: -41.865 flat angles P-C4'-P energy: -29.538 tors. eta vs tors. theta energy: -42.289 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -679.641529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.641529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.641529 (E_RNA) where: Base-Base interactions energy: -374.742 where: short stacking energy: -153.924 Base-Backbone interact. energy: -0.236 local terms energy: -178.663406 where: bonds (distance) C4'-P energy: -45.604 bonds (distance) P-C4' energy: -53.405 flat angles C4'-P-C4' energy: -35.113 flat angles P-C4'-P energy: -17.891 tors. eta vs tors. theta energy: -26.650 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -1085.942148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.942148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.142148 (E_RNA) where: Base-Base interactions energy: -657.857 where: short stacking energy: -271.590 Base-Backbone interact. energy: -1.864 local terms energy: -289.421682 where: bonds (distance) C4'-P energy: -50.932 bonds (distance) P-C4' energy: -55.737 flat angles C4'-P-C4' energy: -60.965 flat angles P-C4'-P energy: -46.220 tors. eta vs tors. theta energy: -75.567 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -1009.838477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.838477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.638477 (E_RNA) where: Base-Base interactions energy: -594.384 where: short stacking energy: -255.473 Base-Backbone interact. energy: -0.217 local terms energy: -282.037476 where: bonds (distance) C4'-P energy: -54.296 bonds (distance) P-C4' energy: -52.307 flat angles C4'-P-C4' energy: -58.597 flat angles P-C4'-P energy: -38.584 tors. eta vs tors. theta energy: -78.253 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -977.460324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.460324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.460324 (E_RNA) where: Base-Base interactions energy: -570.383 where: short stacking energy: -252.375 Base-Backbone interact. energy: -1.545 local terms energy: -270.532331 where: bonds (distance) C4'-P energy: -47.851 bonds (distance) P-C4' energy: -53.930 flat angles C4'-P-C4' energy: -64.664 flat angles P-C4'-P energy: -34.446 tors. eta vs tors. theta energy: -69.642 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -919.052559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.052559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.652559 (E_RNA) where: Base-Base interactions energy: -508.236 where: short stacking energy: -223.429 Base-Backbone interact. energy: 0.087 local terms energy: -279.502692 where: bonds (distance) C4'-P energy: -57.378 bonds (distance) P-C4' energy: -55.980 flat angles C4'-P-C4' energy: -65.359 flat angles P-C4'-P energy: -37.906 tors. eta vs tors. theta energy: -62.879 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -914.115565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.115565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.915565 (E_RNA) where: Base-Base interactions energy: -502.478 where: short stacking energy: -236.142 Base-Backbone interact. energy: -0.035 local terms energy: -278.402503 where: bonds (distance) C4'-P energy: -57.395 bonds (distance) P-C4' energy: -51.501 flat angles C4'-P-C4' energy: -61.430 flat angles P-C4'-P energy: -37.394 tors. eta vs tors. theta energy: -70.682 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -844.439243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.439243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.039243 (E_RNA) where: Base-Base interactions energy: -475.115 where: short stacking energy: -213.587 Base-Backbone interact. energy: -0.572 local terms energy: -237.351728 where: bonds (distance) C4'-P energy: -45.669 bonds (distance) P-C4' energy: -50.369 flat angles C4'-P-C4' energy: -52.227 flat angles P-C4'-P energy: -34.959 tors. eta vs tors. theta energy: -54.127 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -831.297891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.297891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.297891 (E_RNA) where: Base-Base interactions energy: -469.610 where: short stacking energy: -207.614 Base-Backbone interact. energy: 0.008 local terms energy: -226.695925 where: bonds (distance) C4'-P energy: -54.480 bonds (distance) P-C4' energy: -43.758 flat angles C4'-P-C4' energy: -46.736 flat angles P-C4'-P energy: -36.474 tors. eta vs tors. theta energy: -45.249 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -768.803839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.803839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.403839 (E_RNA) where: Base-Base interactions energy: -455.167 where: short stacking energy: -195.456 Base-Backbone interact. energy: 0.091 local terms energy: -218.327880 where: bonds (distance) C4'-P energy: -34.924 bonds (distance) P-C4' energy: -46.941 flat angles C4'-P-C4' energy: -58.070 flat angles P-C4'-P energy: -31.593 tors. eta vs tors. theta energy: -46.801 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: 9, replica: 6 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -768.278524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.278524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.278524 (E_RNA) where: Base-Base interactions energy: -437.516 where: short stacking energy: -181.193 Base-Backbone interact. energy: 0.385 local terms energy: -196.147341 where: bonds (distance) C4'-P energy: -49.306 bonds (distance) P-C4' energy: -34.729 flat angles C4'-P-C4' energy: -50.059 flat angles P-C4'-P energy: -33.368 tors. eta vs tors. theta energy: -28.684 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -678.176680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.176680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.376680 (E_RNA) where: Base-Base interactions energy: -357.163 where: short stacking energy: -154.444 Base-Backbone interact. energy: -0.956 local terms energy: -192.257571 where: bonds (distance) C4'-P energy: -46.335 bonds (distance) P-C4' energy: -46.043 flat angles C4'-P-C4' energy: -56.335 flat angles P-C4'-P energy: -15.233 tors. eta vs tors. theta energy: -28.313 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -1069.824902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.824902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.824902 (E_RNA) where: Base-Base interactions energy: -628.001 where: short stacking energy: -263.076 Base-Backbone interact. energy: -1.476 local terms energy: -305.347837 where: bonds (distance) C4'-P energy: -61.380 bonds (distance) P-C4' energy: -60.002 flat angles C4'-P-C4' energy: -65.693 flat angles P-C4'-P energy: -39.714 tors. eta vs tors. theta energy: -78.558 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -1023.253432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.253432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.453432 (E_RNA) where: Base-Base interactions energy: -599.265 where: short stacking energy: -246.600 Base-Backbone interact. energy: -1.108 local terms energy: -286.080842 where: bonds (distance) C4'-P energy: -60.992 bonds (distance) P-C4' energy: -52.370 flat angles C4'-P-C4' energy: -59.075 flat angles P-C4'-P energy: -43.553 tors. eta vs tors. theta energy: -70.091 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -989.037103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.037103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.837103 (E_RNA) where: Base-Base interactions energy: -575.331 where: short stacking energy: -234.709 Base-Backbone interact. energy: -0.986 local terms energy: -279.520576 where: bonds (distance) C4'-P energy: -61.003 bonds (distance) P-C4' energy: -54.151 flat angles C4'-P-C4' energy: -61.492 flat angles P-C4'-P energy: -34.481 tors. eta vs tors. theta energy: -68.395 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -894.431280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.431280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.431280 (E_RNA) where: Base-Base interactions energy: -491.134 where: short stacking energy: -218.926 Base-Backbone interact. energy: -0.042 local terms energy: -268.255666 where: bonds (distance) C4'-P energy: -52.964 bonds (distance) P-C4' energy: -49.468 flat angles C4'-P-C4' energy: -58.160 flat angles P-C4'-P energy: -40.234 tors. eta vs tors. theta energy: -67.428 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -910.064338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.064338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.064338 (E_RNA) where: Base-Base interactions energy: -521.179 where: short stacking energy: -229.284 Base-Backbone interact. energy: -0.079 local terms energy: -253.806256 where: bonds (distance) C4'-P energy: -49.466 bonds (distance) P-C4' energy: -46.436 flat angles C4'-P-C4' energy: -54.493 flat angles P-C4'-P energy: -34.185 tors. eta vs tors. theta energy: -69.225 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -851.975243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.975243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.575243 (E_RNA) where: Base-Base interactions energy: -511.402 where: short stacking energy: -219.306 Base-Backbone interact. energy: -1.530 local terms energy: -207.644040 where: bonds (distance) C4'-P energy: -40.977 bonds (distance) P-C4' energy: -43.248 flat angles C4'-P-C4' energy: -47.742 flat angles P-C4'-P energy: -15.627 tors. eta vs tors. theta energy: -60.049 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -853.441756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.441756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.241756 (E_RNA) where: Base-Base interactions energy: -484.925 where: short stacking energy: -212.526 Base-Backbone interact. energy: -0.394 local terms energy: -234.922822 where: bonds (distance) C4'-P energy: -45.592 bonds (distance) P-C4' energy: -51.640 flat angles C4'-P-C4' energy: -49.177 flat angles P-C4'-P energy: -32.419 tors. eta vs tors. theta energy: -56.095 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -726.424535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.424535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.224535 (E_RNA) where: Base-Base interactions energy: -413.380 where: short stacking energy: -177.172 Base-Backbone interact. energy: -1.120 local terms energy: -214.724120 where: bonds (distance) C4'-P energy: -46.088 bonds (distance) P-C4' energy: -48.912 flat angles C4'-P-C4' energy: -51.756 flat angles P-C4'-P energy: -32.648 tors. eta vs tors. theta energy: -35.321 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: 9, replica: 6 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -768.134004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.134004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.734004 (E_RNA) where: Base-Base interactions energy: -410.023 where: short stacking energy: -171.939 Base-Backbone interact. energy: -2.531 local terms energy: -224.180185 where: bonds (distance) C4'-P energy: -43.838 bonds (distance) P-C4' energy: -44.366 flat angles C4'-P-C4' energy: -52.319 flat angles P-C4'-P energy: -35.031 tors. eta vs tors. theta energy: -48.625 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -687.518245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.518245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.518245 (E_RNA) where: Base-Base interactions energy: -368.006 where: short stacking energy: -142.009 Base-Backbone interact. energy: 5.802 local terms energy: -199.314339 where: bonds (distance) C4'-P energy: -38.787 bonds (distance) P-C4' energy: -50.858 flat angles C4'-P-C4' energy: -43.135 flat angles P-C4'-P energy: -34.757 tors. eta vs tors. theta energy: -31.777 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -1073.640528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.640528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.840528 (E_RNA) where: Base-Base interactions energy: -634.131 where: short stacking energy: -277.417 Base-Backbone interact. energy: -2.591 local terms energy: -300.118441 where: bonds (distance) C4'-P energy: -58.132 bonds (distance) P-C4' energy: -61.098 flat angles C4'-P-C4' energy: -67.678 flat angles P-C4'-P energy: -31.933 tors. eta vs tors. theta energy: -81.278 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -1004.659227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.659227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.859227 (E_RNA) where: Base-Base interactions energy: -586.662 where: short stacking energy: -251.355 Base-Backbone interact. energy: -0.330 local terms energy: -280.867410 where: bonds (distance) C4'-P energy: -48.815 bonds (distance) P-C4' energy: -52.808 flat angles C4'-P-C4' energy: -65.076 flat angles P-C4'-P energy: -41.118 tors. eta vs tors. theta energy: -73.051 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -973.410023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.410023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.210023 (E_RNA) where: Base-Base interactions energy: -565.814 where: short stacking energy: -256.572 Base-Backbone interact. energy: -0.593 local terms energy: -273.802964 where: bonds (distance) C4'-P energy: -44.619 bonds (distance) P-C4' energy: -56.923 flat angles C4'-P-C4' energy: -64.092 flat angles P-C4'-P energy: -42.614 tors. eta vs tors. theta energy: -65.555 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -898.938129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.938129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.738129 (E_RNA) where: Base-Base interactions energy: -500.424 where: short stacking energy: -210.689 Base-Backbone interact. energy: -2.754 local terms energy: -262.559806 where: bonds (distance) C4'-P energy: -54.281 bonds (distance) P-C4' energy: -53.143 flat angles C4'-P-C4' energy: -57.970 flat angles P-C4'-P energy: -40.573 tors. eta vs tors. theta energy: -56.593 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -908.673621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.673621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.873621 (E_RNA) where: Base-Base interactions energy: -517.679 where: short stacking energy: -227.700 Base-Backbone interact. energy: 0.182 local terms energy: -254.376554 where: bonds (distance) C4'-P energy: -42.807 bonds (distance) P-C4' energy: -50.242 flat angles C4'-P-C4' energy: -58.009 flat angles P-C4'-P energy: -38.197 tors. eta vs tors. theta energy: -65.123 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -849.189254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.189254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.389254 (E_RNA) where: Base-Base interactions energy: -465.636 where: short stacking energy: -189.940 Base-Backbone interact. energy: -1.301 local terms energy: -245.452223 where: bonds (distance) C4'-P energy: -44.087 bonds (distance) P-C4' energy: -53.048 flat angles C4'-P-C4' energy: -50.426 flat angles P-C4'-P energy: -40.084 tors. eta vs tors. theta energy: -57.807 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -852.733669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.733669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.533669 (E_RNA) where: Base-Base interactions energy: -481.227 where: short stacking energy: -198.961 Base-Backbone interact. energy: -0.539 local terms energy: -237.767857 where: bonds (distance) C4'-P energy: -41.758 bonds (distance) P-C4' energy: -50.496 flat angles C4'-P-C4' energy: -51.163 flat angles P-C4'-P energy: -40.652 tors. eta vs tors. theta energy: -53.699 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -709.363705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.363705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.163705 (E_RNA) where: Base-Base interactions energy: -394.992 where: short stacking energy: -175.742 Base-Backbone interact. energy: -2.993 local terms energy: -214.178595 where: bonds (distance) C4'-P energy: -47.851 bonds (distance) P-C4' energy: -47.206 flat angles C4'-P-C4' energy: -43.640 flat angles P-C4'-P energy: -28.856 tors. eta vs tors. theta energy: -46.625 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: 9, replica: 6 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -807.101052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.101052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.901052 (E_RNA) where: Base-Base interactions energy: -453.615 where: short stacking energy: -196.770 Base-Backbone interact. energy: -0.304 local terms energy: -219.981515 where: bonds (distance) C4'-P energy: -41.213 bonds (distance) P-C4' energy: -40.532 flat angles C4'-P-C4' energy: -49.732 flat angles P-C4'-P energy: -36.797 tors. eta vs tors. theta energy: -51.708 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -681.092321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.092321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.292321 (E_RNA) where: Base-Base interactions energy: -389.504 where: short stacking energy: -158.501 Base-Backbone interact. energy: 2.674 local terms energy: -166.462488 where: bonds (distance) C4'-P energy: -34.684 bonds (distance) P-C4' energy: -29.486 flat angles C4'-P-C4' energy: -42.571 flat angles P-C4'-P energy: -29.024 tors. eta vs tors. theta energy: -30.698 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -1097.848516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.848516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.648516 (E_RNA) where: Base-Base interactions energy: -659.852 where: short stacking energy: -268.620 Base-Backbone interact. energy: -3.046 local terms energy: -301.751171 where: bonds (distance) C4'-P energy: -64.168 bonds (distance) P-C4' energy: -48.191 flat angles C4'-P-C4' energy: -57.417 flat angles P-C4'-P energy: -46.410 tors. eta vs tors. theta energy: -85.565 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -1015.580904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.580904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.780904 (E_RNA) where: Base-Base interactions energy: -586.359 where: short stacking energy: -265.529 Base-Backbone interact. energy: -0.524 local terms energy: -291.898147 where: bonds (distance) C4'-P energy: -52.252 bonds (distance) P-C4' energy: -55.994 flat angles C4'-P-C4' energy: -62.079 flat angles P-C4'-P energy: -41.241 tors. eta vs tors. theta energy: -80.333 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -949.437962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.437962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.637962 (E_RNA) where: Base-Base interactions energy: -542.144 where: short stacking energy: -232.698 Base-Backbone interact. energy: -0.950 local terms energy: -269.543967 where: bonds (distance) C4'-P energy: -54.707 bonds (distance) P-C4' energy: -52.149 flat angles C4'-P-C4' energy: -57.843 flat angles P-C4'-P energy: -42.443 tors. eta vs tors. theta energy: -62.403 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -906.350124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.350124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.550124 (E_RNA) where: Base-Base interactions energy: -510.642 where: short stacking energy: -221.747 Base-Backbone interact. energy: -0.176 local terms energy: -258.732601 where: bonds (distance) C4'-P energy: -51.095 bonds (distance) P-C4' energy: -52.466 flat angles C4'-P-C4' energy: -52.379 flat angles P-C4'-P energy: -39.963 tors. eta vs tors. theta energy: -62.830 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -893.369653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.369653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.169653 (E_RNA) where: Base-Base interactions energy: -514.809 where: short stacking energy: -216.700 Base-Backbone interact. energy: 2.776 local terms energy: -248.136974 where: bonds (distance) C4'-P energy: -44.674 bonds (distance) P-C4' energy: -58.686 flat angles C4'-P-C4' energy: -50.770 flat angles P-C4'-P energy: -37.729 tors. eta vs tors. theta energy: -56.278 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -908.835643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.835643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.835643 (E_RNA) where: Base-Base interactions energy: -526.156 where: short stacking energy: -220.090 Base-Backbone interact. energy: 0.454 local terms energy: -248.133881 where: bonds (distance) C4'-P energy: -51.620 bonds (distance) P-C4' energy: -40.029 flat angles C4'-P-C4' energy: -52.981 flat angles P-C4'-P energy: -40.489 tors. eta vs tors. theta energy: -63.015 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -831.541023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.541023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.541023 (E_RNA) where: Base-Base interactions energy: -462.915 where: short stacking energy: -201.531 Base-Backbone interact. energy: 3.366 local terms energy: -236.991560 where: bonds (distance) C4'-P energy: -50.491 bonds (distance) P-C4' energy: -44.179 flat angles C4'-P-C4' energy: -63.629 flat angles P-C4'-P energy: -27.003 tors. eta vs tors. theta energy: -51.689 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -855.118828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.118828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.918828 (E_RNA) where: Base-Base interactions energy: -475.365 where: short stacking energy: -209.398 Base-Backbone interact. energy: -1.130 local terms energy: -245.422932 where: bonds (distance) C4'-P energy: -47.803 bonds (distance) P-C4' energy: -51.895 flat angles C4'-P-C4' energy: -45.862 flat angles P-C4'-P energy: -41.172 tors. eta vs tors. theta energy: -58.691 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -676.372549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.372549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.572549 (E_RNA) where: Base-Base interactions energy: -373.229 where: short stacking energy: -157.438 Base-Backbone interact. energy: 0.014 local terms energy: -202.357379 where: bonds (distance) C4'-P energy: -53.489 bonds (distance) P-C4' energy: -48.669 flat angles C4'-P-C4' energy: -46.282 flat angles P-C4'-P energy: -17.423 tors. eta vs tors. theta energy: -36.494 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: 3 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -666.883675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.883675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.283675 (E_RNA) where: Base-Base interactions energy: -352.371 where: short stacking energy: -159.366 Base-Backbone interact. energy: -0.439 local terms energy: -193.472959 where: bonds (distance) C4'-P energy: -40.256 bonds (distance) P-C4' energy: -45.996 flat angles C4'-P-C4' energy: -51.248 flat angles P-C4'-P energy: -24.038 tors. eta vs tors. theta energy: -31.936 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: 1, replica: 5 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -1082.187450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.187450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.387450 (E_RNA) where: Base-Base interactions energy: -642.585 where: short stacking energy: -267.954 Base-Backbone interact. energy: -1.491 local terms energy: -310.311282 where: bonds (distance) C4'-P energy: -65.478 bonds (distance) P-C4' energy: -52.510 flat angles C4'-P-C4' energy: -60.886 flat angles P-C4'-P energy: -46.515 tors. eta vs tors. theta energy: -84.923 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -997.633570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.633570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.233570 (E_RNA) where: Base-Base interactions energy: -590.348 where: short stacking energy: -238.863 Base-Backbone interact. energy: -0.758 local terms energy: -275.127913 where: bonds (distance) C4'-P energy: -57.318 bonds (distance) P-C4' energy: -50.239 flat angles C4'-P-C4' energy: -60.873 flat angles P-C4'-P energy: -39.411 tors. eta vs tors. theta energy: -67.288 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -997.808622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.808622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.808622 (E_RNA) where: Base-Base interactions energy: -590.897 where: short stacking energy: -245.272 Base-Backbone interact. energy: 0.138 local terms energy: -272.050125 where: bonds (distance) C4'-P energy: -53.810 bonds (distance) P-C4' energy: -60.510 flat angles C4'-P-C4' energy: -56.793 flat angles P-C4'-P energy: -38.806 tors. eta vs tors. theta energy: -62.131 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -928.269133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.269133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.469133 (E_RNA) where: Base-Base interactions energy: -525.975 where: short stacking energy: -242.696 Base-Backbone interact. energy: -0.018 local terms energy: -265.475678 where: bonds (distance) C4'-P energy: -53.248 bonds (distance) P-C4' energy: -54.525 flat angles C4'-P-C4' energy: -55.685 flat angles P-C4'-P energy: -39.797 tors. eta vs tors. theta energy: -62.220 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -914.919182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.919182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.919182 (E_RNA) where: Base-Base interactions energy: -530.163 where: short stacking energy: -239.488 Base-Backbone interact. energy: 1.094 local terms energy: -250.849521 where: bonds (distance) C4'-P energy: -44.862 bonds (distance) P-C4' energy: -41.717 flat angles C4'-P-C4' energy: -58.918 flat angles P-C4'-P energy: -39.263 tors. eta vs tors. theta energy: -66.089 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -883.627473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.627473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.427473 (E_RNA) where: Base-Base interactions energy: -500.162 where: short stacking energy: -196.925 Base-Backbone interact. energy: -0.938 local terms energy: -249.327678 where: bonds (distance) C4'-P energy: -61.854 bonds (distance) P-C4' energy: -52.209 flat angles C4'-P-C4' energy: -44.170 flat angles P-C4'-P energy: -29.613 tors. eta vs tors. theta energy: -61.481 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -847.610474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.610474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.210474 (E_RNA) where: Base-Base interactions energy: -467.714 where: short stacking energy: -199.428 Base-Backbone interact. energy: -0.543 local terms energy: -247.953139 where: bonds (distance) C4'-P energy: -47.028 bonds (distance) P-C4' energy: -53.703 flat angles C4'-P-C4' energy: -47.780 flat angles P-C4'-P energy: -41.692 tors. eta vs tors. theta energy: -57.750 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -834.849352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.849352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.849352 (E_RNA) where: Base-Base interactions energy: -473.371 where: short stacking energy: -185.148 Base-Backbone interact. energy: -1.020 local terms energy: -225.457913 where: bonds (distance) C4'-P energy: -48.190 bonds (distance) P-C4' energy: -56.544 flat angles C4'-P-C4' energy: -44.821 flat angles P-C4'-P energy: -30.429 tors. eta vs tors. theta energy: -45.475 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -690.865249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.865249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.265249 (E_RNA) where: Base-Base interactions energy: -366.402 where: short stacking energy: -143.520 Base-Backbone interact. energy: -1.741 local terms energy: -202.122128 where: bonds (distance) C4'-P energy: -48.877 bonds (distance) P-C4' energy: -39.731 flat angles C4'-P-C4' energy: -49.232 flat angles P-C4'-P energy: -37.789 tors. eta vs tors. theta energy: -26.493 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: 10, replica: 8 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -636.119366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.119366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.319366 (E_RNA) where: Base-Base interactions energy: -329.624 where: short stacking energy: -153.403 Base-Backbone interact. energy: 2.670 local terms energy: -208.365799 where: bonds (distance) C4'-P energy: -48.918 bonds (distance) P-C4' energy: -49.531 flat angles C4'-P-C4' energy: -49.214 flat angles P-C4'-P energy: -26.525 tors. eta vs tors. theta energy: -34.178 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: 5 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -1071.506032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.506032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.706032 (E_RNA) where: Base-Base interactions energy: -636.036 where: short stacking energy: -258.607 Base-Backbone interact. energy: -0.328 local terms energy: -298.342614 where: bonds (distance) C4'-P energy: -50.752 bonds (distance) P-C4' energy: -61.351 flat angles C4'-P-C4' energy: -62.597 flat angles P-C4'-P energy: -42.481 tors. eta vs tors. theta energy: -81.161 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -1014.707322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.707322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.907322 (E_RNA) where: Base-Base interactions energy: -599.276 where: short stacking energy: -265.182 Base-Backbone interact. energy: -0.268 local terms energy: -278.362718 where: bonds (distance) C4'-P energy: -54.545 bonds (distance) P-C4' energy: -44.353 flat angles C4'-P-C4' energy: -59.223 flat angles P-C4'-P energy: -41.777 tors. eta vs tors. theta energy: -78.465 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -995.029813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.029813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.229813 (E_RNA) where: Base-Base interactions energy: -583.713 where: short stacking energy: -253.669 Base-Backbone interact. energy: -1.966 local terms energy: -272.551033 where: bonds (distance) C4'-P energy: -40.457 bonds (distance) P-C4' energy: -46.832 flat angles C4'-P-C4' energy: -67.741 flat angles P-C4'-P energy: -47.865 tors. eta vs tors. theta energy: -69.656 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -945.781358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.781358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.981358 (E_RNA) where: Base-Base interactions energy: -533.435 where: short stacking energy: -221.592 Base-Backbone interact. energy: -1.534 local terms energy: -274.013253 where: bonds (distance) C4'-P energy: -52.773 bonds (distance) P-C4' energy: -50.130 flat angles C4'-P-C4' energy: -62.875 flat angles P-C4'-P energy: -41.987 tors. eta vs tors. theta energy: -66.248 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -888.809677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.809677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.809677 (E_RNA) where: Base-Base interactions energy: -495.963 where: short stacking energy: -221.253 Base-Backbone interact. energy: 0.770 local terms energy: -258.617034 where: bonds (distance) C4'-P energy: -49.915 bonds (distance) P-C4' energy: -56.328 flat angles C4'-P-C4' energy: -45.725 flat angles P-C4'-P energy: -37.337 tors. eta vs tors. theta energy: -69.313 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -862.987313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.987313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.987313 (E_RNA) where: Base-Base interactions energy: -494.685 where: short stacking energy: -212.991 Base-Backbone interact. energy: -0.556 local terms energy: -232.746410 where: bonds (distance) C4'-P energy: -54.533 bonds (distance) P-C4' energy: -42.243 flat angles C4'-P-C4' energy: -46.797 flat angles P-C4'-P energy: -27.911 tors. eta vs tors. theta energy: -61.263 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -850.575111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.575111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.375111 (E_RNA) where: Base-Base interactions energy: -466.543 where: short stacking energy: -202.029 Base-Backbone interact. energy: 0.446 local terms energy: -251.278047 where: bonds (distance) C4'-P energy: -46.246 bonds (distance) P-C4' energy: -51.939 flat angles C4'-P-C4' energy: -57.505 flat angles P-C4'-P energy: -41.896 tors. eta vs tors. theta energy: -53.693 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -798.468870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.468870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.268870 (E_RNA) where: Base-Base interactions energy: -450.998 where: short stacking energy: -190.314 Base-Backbone interact. energy: 3.575 local terms energy: -217.845663 where: bonds (distance) C4'-P energy: -44.069 bonds (distance) P-C4' energy: -44.059 flat angles C4'-P-C4' energy: -57.709 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -48.793 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -689.882822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.882822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.882822 (E_RNA) where: Base-Base interactions energy: -367.110 where: short stacking energy: -156.698 Base-Backbone interact. energy: -0.888 local terms energy: -204.884427 where: bonds (distance) C4'-P energy: -47.789 bonds (distance) P-C4' energy: -47.454 flat angles C4'-P-C4' energy: -46.980 flat angles P-C4'-P energy: -29.661 tors. eta vs tors. theta energy: -33.001 Dist. restrs. and SS energy: -117.000 (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: 43 Temperature: 1.350000 Total energy: -617.905143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.905143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.105143 (E_RNA) where: Base-Base interactions energy: -330.609 where: short stacking energy: -150.855 Base-Backbone interact. energy: -0.464 local terms energy: -186.032188 where: bonds (distance) C4'-P energy: -46.321 bonds (distance) P-C4' energy: -47.001 flat angles C4'-P-C4' energy: -43.917 flat angles P-C4'-P energy: -23.403 tors. eta vs tors. theta energy: -25.390 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: 5 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -1071.606282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.606282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.806282 (E_RNA) where: Base-Base interactions energy: -626.425 where: short stacking energy: -255.282 Base-Backbone interact. energy: -2.838 local terms energy: -305.543979 where: bonds (distance) C4'-P energy: -56.616 bonds (distance) P-C4' energy: -60.616 flat angles C4'-P-C4' energy: -69.675 flat angles P-C4'-P energy: -43.460 tors. eta vs tors. theta energy: -75.178 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -999.047009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.047009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.847009 (E_RNA) where: Base-Base interactions energy: -575.302 where: short stacking energy: -265.108 Base-Backbone interact. energy: -1.576 local terms energy: -288.969634 where: bonds (distance) C4'-P energy: -57.734 bonds (distance) P-C4' energy: -50.705 flat angles C4'-P-C4' energy: -61.210 flat angles P-C4'-P energy: -42.361 tors. eta vs tors. theta energy: -76.959 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -974.969569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.969569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.769569 (E_RNA) where: Base-Base interactions energy: -567.665 where: short stacking energy: -246.689 Base-Backbone interact. energy: -0.112 local terms energy: -273.992226 where: bonds (distance) C4'-P energy: -52.265 bonds (distance) P-C4' energy: -60.002 flat angles C4'-P-C4' energy: -53.148 flat angles P-C4'-P energy: -42.975 tors. eta vs tors. theta energy: -65.601 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -969.367181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.367181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.367181 (E_RNA) where: Base-Base interactions energy: -564.825 where: short stacking energy: -242.900 Base-Backbone interact. energy: -0.518 local terms energy: -269.023658 where: bonds (distance) C4'-P energy: -48.857 bonds (distance) P-C4' energy: -55.848 flat angles C4'-P-C4' energy: -60.402 flat angles P-C4'-P energy: -34.486 tors. eta vs tors. theta energy: -69.432 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -898.602602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.602602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.002602 (E_RNA) where: Base-Base interactions energy: -502.018 where: short stacking energy: -200.656 Base-Backbone interact. energy: -1.359 local terms energy: -265.626188 where: bonds (distance) C4'-P energy: -54.116 bonds (distance) P-C4' energy: -63.420 flat angles C4'-P-C4' energy: -54.408 flat angles P-C4'-P energy: -31.694 tors. eta vs tors. theta energy: -61.988 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -856.387081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.387081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.387081 (E_RNA) where: Base-Base interactions energy: -475.354 where: short stacking energy: -206.359 Base-Backbone interact. energy: -1.157 local terms energy: -244.876407 where: bonds (distance) C4'-P energy: -52.286 bonds (distance) P-C4' energy: -43.029 flat angles C4'-P-C4' energy: -61.939 flat angles P-C4'-P energy: -33.079 tors. eta vs tors. theta energy: -54.542 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -811.002871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.002871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.402871 (E_RNA) where: Base-Base interactions energy: -446.958 where: short stacking energy: -188.813 Base-Backbone interact. energy: -1.806 local terms energy: -232.639027 where: bonds (distance) C4'-P energy: -42.529 bonds (distance) P-C4' energy: -61.976 flat angles C4'-P-C4' energy: -56.189 flat angles P-C4'-P energy: -31.556 tors. eta vs tors. theta energy: -40.390 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -816.452129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.452129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.052129 (E_RNA) where: Base-Base interactions energy: -444.862 where: short stacking energy: -185.559 Base-Backbone interact. energy: -0.643 local terms energy: -239.546489 where: bonds (distance) C4'-P energy: -57.381 bonds (distance) P-C4' energy: -46.790 flat angles C4'-P-C4' energy: -54.853 flat angles P-C4'-P energy: -34.380 tors. eta vs tors. theta energy: -46.141 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -713.066682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.066682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.466682 (E_RNA) where: Base-Base interactions energy: -366.547 where: short stacking energy: -165.317 Base-Backbone interact. energy: -1.473 local terms energy: -224.447244 where: bonds (distance) C4'-P energy: -46.023 bonds (distance) P-C4' energy: -58.514 flat angles C4'-P-C4' energy: -51.444 flat angles P-C4'-P energy: -28.077 tors. eta vs tors. theta energy: -40.390 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: 10, replica: 8 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -630.538013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.538013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.738013 (E_RNA) where: Base-Base interactions energy: -329.203 where: short stacking energy: -123.444 Base-Backbone interact. energy: 0.261 local terms energy: -200.795774 where: bonds (distance) C4'-P energy: -47.544 bonds (distance) P-C4' energy: -43.092 flat angles C4'-P-C4' energy: -47.174 flat angles P-C4'-P energy: -28.812 tors. eta vs tors. theta energy: -34.174 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: 5 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -1059.671895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.671895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.671895 (E_RNA) where: Base-Base interactions energy: -617.744 where: short stacking energy: -258.801 Base-Backbone interact. energy: -0.464 local terms energy: -306.463953 where: bonds (distance) C4'-P energy: -47.449 bonds (distance) P-C4' energy: -63.639 flat angles C4'-P-C4' energy: -58.623 flat angles P-C4'-P energy: -50.013 tors. eta vs tors. theta energy: -86.740 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -1008.759486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.759486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.559486 (E_RNA) where: Base-Base interactions energy: -577.138 where: short stacking energy: -263.469 Base-Backbone interact. energy: 0.606 local terms energy: -299.028072 where: bonds (distance) C4'-P energy: -50.127 bonds (distance) P-C4' energy: -60.534 flat angles C4'-P-C4' energy: -65.851 flat angles P-C4'-P energy: -47.290 tors. eta vs tors. theta energy: -75.226 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -977.450872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.450872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.450872 (E_RNA) where: Base-Base interactions energy: -572.195 where: short stacking energy: -259.281 Base-Backbone interact. energy: -0.330 local terms energy: -269.926360 where: bonds (distance) C4'-P energy: -46.076 bonds (distance) P-C4' energy: -51.989 flat angles C4'-P-C4' energy: -64.376 flat angles P-C4'-P energy: -31.721 tors. eta vs tors. theta energy: -75.764 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -973.502213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.502213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.302213 (E_RNA) where: Base-Base interactions energy: -573.989 where: short stacking energy: -232.543 Base-Backbone interact. energy: 0.481 local terms energy: -266.794058 where: bonds (distance) C4'-P energy: -45.608 bonds (distance) P-C4' energy: -49.829 flat angles C4'-P-C4' energy: -62.109 flat angles P-C4'-P energy: -39.215 tors. eta vs tors. theta energy: -70.033 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -900.036696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.036696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.836696 (E_RNA) where: Base-Base interactions energy: -502.183 where: short stacking energy: -222.226 Base-Backbone interact. energy: -0.169 local terms energy: -264.485033 where: bonds (distance) C4'-P energy: -50.572 bonds (distance) P-C4' energy: -52.784 flat angles C4'-P-C4' energy: -54.367 flat angles P-C4'-P energy: -34.560 tors. eta vs tors. theta energy: -72.202 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -866.222216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.222216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.222216 (E_RNA) where: Base-Base interactions energy: -492.127 where: short stacking energy: -214.601 Base-Backbone interact. energy: -0.673 local terms energy: -238.423026 where: bonds (distance) C4'-P energy: -48.226 bonds (distance) P-C4' energy: -49.078 flat angles C4'-P-C4' energy: -44.855 flat angles P-C4'-P energy: -38.225 tors. eta vs tors. theta energy: -58.038 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -804.620717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.620717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.620717 (E_RNA) where: Base-Base interactions energy: -449.334 where: short stacking energy: -181.916 Base-Backbone interact. energy: 0.250 local terms energy: -220.536286 where: bonds (distance) C4'-P energy: -47.817 bonds (distance) P-C4' energy: -51.065 flat angles C4'-P-C4' energy: -47.939 flat angles P-C4'-P energy: -28.036 tors. eta vs tors. theta energy: -45.680 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -784.519345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.519345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.719345 (E_RNA) where: Base-Base interactions energy: -433.235 where: short stacking energy: -174.163 Base-Backbone interact. energy: -0.362 local terms energy: -214.122981 where: bonds (distance) C4'-P energy: -46.617 bonds (distance) P-C4' energy: -44.935 flat angles C4'-P-C4' energy: -51.716 flat angles P-C4'-P energy: -31.896 tors. eta vs tors. theta energy: -38.959 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -713.344831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.344831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.144831 (E_RNA) where: Base-Base interactions energy: -389.098 where: short stacking energy: -165.907 Base-Backbone interact. energy: -2.324 local terms energy: -197.722831 where: bonds (distance) C4'-P energy: -30.769 bonds (distance) P-C4' energy: -46.816 flat angles C4'-P-C4' energy: -51.585 flat angles P-C4'-P energy: -33.589 tors. eta vs tors. theta energy: -34.963 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -664.377447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.377447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.377447 (E_RNA) where: Base-Base interactions energy: -396.469 where: short stacking energy: -169.848 Base-Backbone interact. energy: 0.393 local terms energy: -169.301471 where: bonds (distance) C4'-P energy: -20.586 bonds (distance) P-C4' energy: -47.274 flat angles C4'-P-C4' energy: -32.976 flat angles P-C4'-P energy: -26.434 tors. eta vs tors. theta energy: -42.031 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: 5 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -1050.381472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.381472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.381472 (E_RNA) where: Base-Base interactions energy: -620.442 where: short stacking energy: -253.632 Base-Backbone interact. energy: -0.989 local terms energy: -293.950586 where: bonds (distance) C4'-P energy: -64.988 bonds (distance) P-C4' energy: -57.841 flat angles C4'-P-C4' energy: -61.595 flat angles P-C4'-P energy: -33.519 tors. eta vs tors. theta energy: -76.008 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -1009.908744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.908744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.108744 (E_RNA) where: Base-Base interactions energy: -569.516 where: short stacking energy: -248.407 Base-Backbone interact. energy: -0.880 local terms energy: -302.713124 where: bonds (distance) C4'-P energy: -54.468 bonds (distance) P-C4' energy: -61.141 flat angles C4'-P-C4' energy: -66.663 flat angles P-C4'-P energy: -46.132 tors. eta vs tors. theta energy: -74.309 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -1011.806293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.806293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.006293 (E_RNA) where: Base-Base interactions energy: -600.597 where: short stacking energy: -258.392 Base-Backbone interact. energy: -0.491 local terms energy: -273.918681 where: bonds (distance) C4'-P energy: -46.543 bonds (distance) P-C4' energy: -50.626 flat angles C4'-P-C4' energy: -65.684 flat angles P-C4'-P energy: -39.891 tors. eta vs tors. theta energy: -71.174 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -991.382975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.382975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.182975 (E_RNA) where: Base-Base interactions energy: -600.164 where: short stacking energy: -260.655 Base-Backbone interact. energy: 0.913 local terms energy: -258.932162 where: bonds (distance) C4'-P energy: -53.748 bonds (distance) P-C4' energy: -51.489 flat angles C4'-P-C4' energy: -52.127 flat angles P-C4'-P energy: -34.985 tors. eta vs tors. theta energy: -66.583 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -925.880821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.880821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.480821 (E_RNA) where: Base-Base interactions energy: -532.732 where: short stacking energy: -235.570 Base-Backbone interact. energy: -2.678 local terms energy: -259.071473 where: bonds (distance) C4'-P energy: -42.248 bonds (distance) P-C4' energy: -52.979 flat angles C4'-P-C4' energy: -52.912 flat angles P-C4'-P energy: -41.663 tors. eta vs tors. theta energy: -69.269 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -848.057481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.057481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.257481 (E_RNA) where: Base-Base interactions energy: -482.623 where: short stacking energy: -214.065 Base-Backbone interact. energy: -0.556 local terms energy: -228.078494 where: bonds (distance) C4'-P energy: -45.352 bonds (distance) P-C4' energy: -46.657 flat angles C4'-P-C4' energy: -51.724 flat angles P-C4'-P energy: -25.450 tors. eta vs tors. theta energy: -58.895 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -836.324917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.324917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.324917 (E_RNA) where: Base-Base interactions energy: -465.649 where: short stacking energy: -181.580 Base-Backbone interact. energy: -0.379 local terms energy: -235.297243 where: bonds (distance) C4'-P energy: -47.281 bonds (distance) P-C4' energy: -53.185 flat angles C4'-P-C4' energy: -61.866 flat angles P-C4'-P energy: -30.472 tors. eta vs tors. theta energy: -42.494 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -791.759921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.759921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.959921 (E_RNA) where: Base-Base interactions energy: -453.014 where: short stacking energy: -169.121 Base-Backbone interact. energy: 0.233 local terms energy: -202.178599 where: bonds (distance) C4'-P energy: -50.088 bonds (distance) P-C4' energy: -52.994 flat angles C4'-P-C4' energy: -47.344 flat angles P-C4'-P energy: -24.259 tors. eta vs tors. theta energy: -27.493 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -749.456072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.456072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.656072 (E_RNA) where: Base-Base interactions energy: -401.190 where: short stacking energy: -170.308 Base-Backbone interact. energy: 0.623 local terms energy: -230.089082 where: bonds (distance) C4'-P energy: -57.810 bonds (distance) P-C4' energy: -52.566 flat angles C4'-P-C4' energy: -52.058 flat angles P-C4'-P energy: -25.928 tors. eta vs tors. theta energy: -41.728 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: 10, replica: 8 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -603.638215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.638215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.638215 (E_RNA) where: Base-Base interactions energy: -340.507 where: short stacking energy: -134.234 Base-Backbone interact. energy: 2.895 local terms energy: -167.026003 where: bonds (distance) C4'-P energy: -32.024 bonds (distance) P-C4' energy: -51.127 flat angles C4'-P-C4' energy: -34.379 flat angles P-C4'-P energy: -19.778 tors. eta vs tors. theta energy: -29.718 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: 5 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -1056.199172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.199172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.199172 (E_RNA) where: Base-Base interactions energy: -620.182 where: short stacking energy: -253.877 Base-Backbone interact. energy: -0.311 local terms energy: -300.705875 where: bonds (distance) C4'-P energy: -52.986 bonds (distance) P-C4' energy: -57.820 flat angles C4'-P-C4' energy: -63.749 flat angles P-C4'-P energy: -51.749 tors. eta vs tors. theta energy: -74.403 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -1005.419252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.419252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.419252 (E_RNA) where: Base-Base interactions energy: -588.419 where: short stacking energy: -243.406 Base-Backbone interact. energy: 0.060 local terms energy: -282.060573 where: bonds (distance) C4'-P energy: -52.261 bonds (distance) P-C4' energy: -57.942 flat angles C4'-P-C4' energy: -60.822 flat angles P-C4'-P energy: -35.877 tors. eta vs tors. theta energy: -75.158 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -997.292272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.292272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.092272 (E_RNA) where: Base-Base interactions energy: -576.422 where: short stacking energy: -253.210 Base-Backbone interact. energy: -1.571 local terms energy: -286.099509 where: bonds (distance) C4'-P energy: -59.531 bonds (distance) P-C4' energy: -51.428 flat angles C4'-P-C4' energy: -60.975 flat angles P-C4'-P energy: -39.738 tors. eta vs tors. theta energy: -74.428 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -919.209278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.209278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.209278 (E_RNA) where: Base-Base interactions energy: -516.002 where: short stacking energy: -224.024 Base-Backbone interact. energy: -1.429 local terms energy: -266.778034 where: bonds (distance) C4'-P energy: -55.096 bonds (distance) P-C4' energy: -50.847 flat angles C4'-P-C4' energy: -60.646 flat angles P-C4'-P energy: -34.627 tors. eta vs tors. theta energy: -65.562 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -954.309723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.309723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.509723 (E_RNA) where: Base-Base interactions energy: -570.029 where: short stacking energy: -241.425 Base-Backbone interact. energy: 0.029 local terms energy: -247.509690 where: bonds (distance) C4'-P energy: -39.815 bonds (distance) P-C4' energy: -53.498 flat angles C4'-P-C4' energy: -58.352 flat angles P-C4'-P energy: -26.019 tors. eta vs tors. theta energy: -69.826 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -863.584695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.584695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.384695 (E_RNA) where: Base-Base interactions energy: -494.180 where: short stacking energy: -196.007 Base-Backbone interact. energy: -0.297 local terms energy: -235.907637 where: bonds (distance) C4'-P energy: -61.024 bonds (distance) P-C4' energy: -41.775 flat angles C4'-P-C4' energy: -52.892 flat angles P-C4'-P energy: -29.682 tors. eta vs tors. theta energy: -50.534 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -832.510751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.510751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.710751 (E_RNA) where: Base-Base interactions energy: -459.699 where: short stacking energy: -190.290 Base-Backbone interact. energy: -0.203 local terms energy: -235.808625 where: bonds (distance) C4'-P energy: -51.302 bonds (distance) P-C4' energy: -54.549 flat angles C4'-P-C4' energy: -52.506 flat angles P-C4'-P energy: -31.258 tors. eta vs tors. theta energy: -46.194 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -820.037402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.037402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.437402 (E_RNA) where: Base-Base interactions energy: -468.866 where: short stacking energy: -195.361 Base-Backbone interact. energy: 0.502 local terms energy: -222.073390 where: bonds (distance) C4'-P energy: -52.388 bonds (distance) P-C4' energy: -40.140 flat angles C4'-P-C4' energy: -47.720 flat angles P-C4'-P energy: -36.213 tors. eta vs tors. theta energy: -45.612 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -706.442705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.442705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.842705 (E_RNA) where: Base-Base interactions energy: -373.696 where: short stacking energy: -158.831 Base-Backbone interact. energy: 1.819 local terms energy: -204.965858 where: bonds (distance) C4'-P energy: -45.709 bonds (distance) P-C4' energy: -41.498 flat angles C4'-P-C4' energy: -46.084 flat angles P-C4'-P energy: -36.980 tors. eta vs tors. theta energy: -34.696 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -638.314036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.314036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.114036 (E_RNA) where: Base-Base interactions energy: -328.738 where: short stacking energy: -143.120 Base-Backbone interact. energy: -1.894 local terms energy: -210.481748 where: bonds (distance) C4'-P energy: -43.374 bonds (distance) P-C4' energy: -54.292 flat angles C4'-P-C4' energy: -54.956 flat angles P-C4'-P energy: -29.177 tors. eta vs tors. theta energy: -28.683 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: 5 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -1059.629502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.629502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.829502 (E_RNA) where: Base-Base interactions energy: -629.656 where: short stacking energy: -266.120 Base-Backbone interact. energy: -0.677 local terms energy: -292.496197 where: bonds (distance) C4'-P energy: -55.502 bonds (distance) P-C4' energy: -56.181 flat angles C4'-P-C4' energy: -65.050 flat angles P-C4'-P energy: -41.781 tors. eta vs tors. theta energy: -73.982 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -1007.997936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.997936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.997936 (E_RNA) where: Base-Base interactions energy: -601.749 where: short stacking energy: -244.682 Base-Backbone interact. energy: -1.981 local terms energy: -269.267864 where: bonds (distance) C4'-P energy: -48.752 bonds (distance) P-C4' energy: -53.583 flat angles C4'-P-C4' energy: -58.718 flat angles P-C4'-P energy: -42.880 tors. eta vs tors. theta energy: -65.334 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -969.956350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.956350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.556350 (E_RNA) where: Base-Base interactions energy: -567.375 where: short stacking energy: -237.642 Base-Backbone interact. energy: 0.413 local terms energy: -271.594404 where: bonds (distance) C4'-P energy: -46.902 bonds (distance) P-C4' energy: -57.127 flat angles C4'-P-C4' energy: -56.775 flat angles P-C4'-P energy: -41.727 tors. eta vs tors. theta energy: -69.063 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -968.339011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.339011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.539011 (E_RNA) where: Base-Base interactions energy: -561.215 where: short stacking energy: -238.958 Base-Backbone interact. energy: 1.643 local terms energy: -271.967535 where: bonds (distance) C4'-P energy: -49.762 bonds (distance) P-C4' energy: -49.567 flat angles C4'-P-C4' energy: -59.835 flat angles P-C4'-P energy: -46.259 tors. eta vs tors. theta energy: -66.544 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -950.198921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.198921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.398921 (E_RNA) where: Base-Base interactions energy: -562.341 where: short stacking energy: -230.061 Base-Backbone interact. energy: -0.644 local terms energy: -250.414258 where: bonds (distance) C4'-P energy: -51.720 bonds (distance) P-C4' energy: -55.043 flat angles C4'-P-C4' energy: -48.084 flat angles P-C4'-P energy: -32.683 tors. eta vs tors. theta energy: -62.884 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -868.226715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.226715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.426715 (E_RNA) where: Base-Base interactions energy: -477.875 where: short stacking energy: -200.996 Base-Backbone interact. energy: -0.828 local terms energy: -261.723409 where: bonds (distance) C4'-P energy: -50.045 bonds (distance) P-C4' energy: -51.747 flat angles C4'-P-C4' energy: -64.072 flat angles P-C4'-P energy: -38.038 tors. eta vs tors. theta energy: -57.821 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -846.868876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.868876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.468876 (E_RNA) where: Base-Base interactions energy: -471.883 where: short stacking energy: -205.135 Base-Backbone interact. energy: 1.342 local terms energy: -244.927733 where: bonds (distance) C4'-P energy: -45.612 bonds (distance) P-C4' energy: -49.694 flat angles C4'-P-C4' energy: -62.559 flat angles P-C4'-P energy: -31.894 tors. eta vs tors. theta energy: -55.169 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -818.408916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.408916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.008916 (E_RNA) where: Base-Base interactions energy: -453.732 where: short stacking energy: -204.313 Base-Backbone interact. energy: -2.698 local terms energy: -230.579299 where: bonds (distance) C4'-P energy: -38.221 bonds (distance) P-C4' energy: -51.649 flat angles C4'-P-C4' energy: -48.711 flat angles P-C4'-P energy: -34.115 tors. eta vs tors. theta energy: -57.883 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -673.119155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.119155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.319155 (E_RNA) where: Base-Base interactions energy: -371.194 where: short stacking energy: -149.833 Base-Backbone interact. energy: 0.497 local terms energy: -201.622207 where: bonds (distance) C4'-P energy: -43.755 bonds (distance) P-C4' energy: -53.233 flat angles C4'-P-C4' energy: -46.308 flat angles P-C4'-P energy: -20.564 tors. eta vs tors. theta energy: -37.762 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: 3 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -732.659136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.659136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.259136 (E_RNA) where: Base-Base interactions energy: -398.379 where: short stacking energy: -174.462 Base-Backbone interact. energy: 3.374 local terms energy: -215.254367 where: bonds (distance) C4'-P energy: -38.983 bonds (distance) P-C4' energy: -53.443 flat angles C4'-P-C4' energy: -56.521 flat angles P-C4'-P energy: -24.333 tors. eta vs tors. theta energy: -41.973 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: 1, replica: 5 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -1065.432567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.432567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.032567 (E_RNA) where: Base-Base interactions energy: -643.719 where: short stacking energy: -264.503 Base-Backbone interact. energy: -0.688 local terms energy: -289.625519 where: bonds (distance) C4'-P energy: -55.031 bonds (distance) P-C4' energy: -61.330 flat angles C4'-P-C4' energy: -55.251 flat angles P-C4'-P energy: -38.588 tors. eta vs tors. theta energy: -79.425 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -998.575462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.575462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.375462 (E_RNA) where: Base-Base interactions energy: -575.651 where: short stacking energy: -235.819 Base-Backbone interact. energy: -1.702 local terms energy: -288.022124 where: bonds (distance) C4'-P energy: -62.424 bonds (distance) P-C4' energy: -62.729 flat angles C4'-P-C4' energy: -58.655 flat angles P-C4'-P energy: -34.742 tors. eta vs tors. theta energy: -69.472 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -989.643013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.643013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.643013 (E_RNA) where: Base-Base interactions energy: -585.632 where: short stacking energy: -257.962 Base-Backbone interact. energy: -0.042 local terms energy: -268.968620 where: bonds (distance) C4'-P energy: -54.201 bonds (distance) P-C4' energy: -54.024 flat angles C4'-P-C4' energy: -60.424 flat angles P-C4'-P energy: -37.487 tors. eta vs tors. theta energy: -62.833 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -933.700789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.700789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.100789 (E_RNA) where: Base-Base interactions energy: -540.345 where: short stacking energy: -233.808 Base-Backbone interact. energy: -0.531 local terms energy: -263.225027 where: bonds (distance) C4'-P energy: -57.646 bonds (distance) P-C4' energy: -47.445 flat angles C4'-P-C4' energy: -51.380 flat angles P-C4'-P energy: -39.837 tors. eta vs tors. theta energy: -66.916 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -944.964334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.964334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.964334 (E_RNA) where: Base-Base interactions energy: -555.800 where: short stacking energy: -233.521 Base-Backbone interact. energy: -0.046 local terms energy: -254.117779 where: bonds (distance) C4'-P energy: -40.331 bonds (distance) P-C4' energy: -48.929 flat angles C4'-P-C4' energy: -61.379 flat angles P-C4'-P energy: -38.840 tors. eta vs tors. theta energy: -64.639 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -836.137357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.137357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.937357 (E_RNA) where: Base-Base interactions energy: -474.317 where: short stacking energy: -210.263 Base-Backbone interact. energy: -1.250 local terms energy: -227.370451 where: bonds (distance) C4'-P energy: -44.354 bonds (distance) P-C4' energy: -44.853 flat angles C4'-P-C4' energy: -56.904 flat angles P-C4'-P energy: -36.608 tors. eta vs tors. theta energy: -44.652 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -864.231981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.231981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.231981 (E_RNA) where: Base-Base interactions energy: -486.199 where: short stacking energy: -203.066 Base-Backbone interact. energy: 0.276 local terms energy: -243.309147 where: bonds (distance) C4'-P energy: -42.254 bonds (distance) P-C4' energy: -51.421 flat angles C4'-P-C4' energy: -59.415 flat angles P-C4'-P energy: -34.334 tors. eta vs tors. theta energy: -55.886 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -817.553122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.553122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.353122 (E_RNA) where: Base-Base interactions energy: -458.282 where: short stacking energy: -202.150 Base-Backbone interact. energy: 1.868 local terms energy: -227.939449 where: bonds (distance) C4'-P energy: -44.044 bonds (distance) P-C4' energy: -49.993 flat angles C4'-P-C4' energy: -54.012 flat angles P-C4'-P energy: -31.271 tors. eta vs tors. theta energy: -48.619 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -650.221641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.221641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.421641 (E_RNA) where: Base-Base interactions energy: -359.262 where: short stacking energy: -164.748 Base-Backbone interact. energy: 5.462 local terms energy: -195.621558 where: bonds (distance) C4'-P energy: -53.495 bonds (distance) P-C4' energy: -33.916 flat angles C4'-P-C4' energy: -45.253 flat angles P-C4'-P energy: -24.165 tors. eta vs tors. theta energy: -38.792 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: 3 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -690.535821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.535821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.735821 (E_RNA) where: Base-Base interactions energy: -361.970 where: short stacking energy: -139.140 Base-Backbone interact. energy: -0.752 local terms energy: -200.013714 where: bonds (distance) C4'-P energy: -49.676 bonds (distance) P-C4' energy: -52.572 flat angles C4'-P-C4' energy: -40.246 flat angles P-C4'-P energy: -20.723 tors. eta vs tors. theta energy: -36.797 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -1070.496322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.496322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.496322 (E_RNA) where: Base-Base interactions energy: -633.875 where: short stacking energy: -254.218 Base-Backbone interact. energy: -1.387 local terms energy: -300.234240 where: bonds (distance) C4'-P energy: -55.229 bonds (distance) P-C4' energy: -55.824 flat angles C4'-P-C4' energy: -64.087 flat angles P-C4'-P energy: -45.233 tors. eta vs tors. theta energy: -79.861 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -998.091236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.091236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.091236 (E_RNA) where: Base-Base interactions energy: -587.704 where: short stacking energy: -239.731 Base-Backbone interact. energy: -2.507 local terms energy: -272.880688 where: bonds (distance) C4'-P energy: -59.906 bonds (distance) P-C4' energy: -55.689 flat angles C4'-P-C4' energy: -62.035 flat angles P-C4'-P energy: -34.480 tors. eta vs tors. theta energy: -60.771 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -1003.812492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.812492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.412492 (E_RNA) where: Base-Base interactions energy: -597.571 where: short stacking energy: -230.423 Base-Backbone interact. energy: 1.070 local terms energy: -275.911585 where: bonds (distance) C4'-P energy: -51.543 bonds (distance) P-C4' energy: -62.358 flat angles C4'-P-C4' energy: -59.527 flat angles P-C4'-P energy: -37.858 tors. eta vs tors. theta energy: -64.626 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -938.633288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.633288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.633288 (E_RNA) where: Base-Base interactions energy: -525.256 where: short stacking energy: -250.242 Base-Backbone interact. energy: -0.240 local terms energy: -278.136946 where: bonds (distance) C4'-P energy: -56.732 bonds (distance) P-C4' energy: -53.831 flat angles C4'-P-C4' energy: -61.810 flat angles P-C4'-P energy: -34.847 tors. eta vs tors. theta energy: -70.916 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -926.483960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.483960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.483960 (E_RNA) where: Base-Base interactions energy: -526.184 where: short stacking energy: -215.525 Base-Backbone interact. energy: -0.791 local terms energy: -264.509204 where: bonds (distance) C4'-P energy: -53.367 bonds (distance) P-C4' energy: -65.005 flat angles C4'-P-C4' energy: -49.359 flat angles P-C4'-P energy: -30.918 tors. eta vs tors. theta energy: -65.860 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -862.370887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.370887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.570887 (E_RNA) where: Base-Base interactions energy: -480.651 where: short stacking energy: -208.511 Base-Backbone interact. energy: -0.768 local terms energy: -244.151135 where: bonds (distance) C4'-P energy: -45.361 bonds (distance) P-C4' energy: -46.905 flat angles C4'-P-C4' energy: -57.764 flat angles P-C4'-P energy: -36.679 tors. eta vs tors. theta energy: -57.442 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -834.041128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.041128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.041128 (E_RNA) where: Base-Base interactions energy: -474.681 where: short stacking energy: -208.842 Base-Backbone interact. energy: -0.019 local terms energy: -224.340294 where: bonds (distance) C4'-P energy: -38.660 bonds (distance) P-C4' energy: -47.898 flat angles C4'-P-C4' energy: -59.013 flat angles P-C4'-P energy: -28.433 tors. eta vs tors. theta energy: -50.336 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -804.068760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.068760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.268760 (E_RNA) where: Base-Base interactions energy: -440.187 where: short stacking energy: -188.580 Base-Backbone interact. energy: -0.093 local terms energy: -226.989172 where: bonds (distance) C4'-P energy: -43.547 bonds (distance) P-C4' energy: -46.941 flat angles C4'-P-C4' energy: -51.868 flat angles P-C4'-P energy: -39.667 tors. eta vs tors. theta energy: -44.966 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -726.807144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.807144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.207144 (E_RNA) where: Base-Base interactions energy: -378.593 where: short stacking energy: -159.321 Base-Backbone interact. energy: -1.204 local terms energy: -217.409222 where: bonds (distance) C4'-P energy: -53.719 bonds (distance) P-C4' energy: -46.096 flat angles C4'-P-C4' energy: -50.839 flat angles P-C4'-P energy: -32.033 tors. eta vs tors. theta energy: -34.722 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -648.785274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.785274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.785274 (E_RNA) where: Base-Base interactions energy: -340.825 where: short stacking energy: -142.595 Base-Backbone interact. energy: 1.088 local terms energy: -210.048142 where: bonds (distance) C4'-P energy: -51.433 bonds (distance) P-C4' energy: -46.171 flat angles C4'-P-C4' energy: -41.722 flat angles P-C4'-P energy: -30.453 tors. eta vs tors. theta energy: -40.270 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: 5 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -1073.714952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.714952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.314952 (E_RNA) where: Base-Base interactions energy: -646.772 where: short stacking energy: -262.701 Base-Backbone interact. energy: -1.342 local terms energy: -294.201566 where: bonds (distance) C4'-P energy: -60.051 bonds (distance) P-C4' energy: -46.785 flat angles C4'-P-C4' energy: -70.724 flat angles P-C4'-P energy: -43.428 tors. eta vs tors. theta energy: -73.213 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -1024.670923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.670923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.870923 (E_RNA) where: Base-Base interactions energy: -609.119 where: short stacking energy: -248.247 Base-Backbone interact. energy: -1.114 local terms energy: -277.638287 where: bonds (distance) C4'-P energy: -53.748 bonds (distance) P-C4' energy: -61.052 flat angles C4'-P-C4' energy: -52.276 flat angles P-C4'-P energy: -48.193 tors. eta vs tors. theta energy: -62.369 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -960.607417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.607417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.807417 (E_RNA) where: Base-Base interactions energy: -539.428 where: short stacking energy: -226.829 Base-Backbone interact. energy: -0.779 local terms energy: -283.600018 where: bonds (distance) C4'-P energy: -62.477 bonds (distance) P-C4' energy: -59.555 flat angles C4'-P-C4' energy: -59.970 flat angles P-C4'-P energy: -42.628 tors. eta vs tors. theta energy: -58.971 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -923.590400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.590400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.790400 (E_RNA) where: Base-Base interactions energy: -519.298 where: short stacking energy: -227.650 Base-Backbone interact. energy: 0.094 local terms energy: -267.586159 where: bonds (distance) C4'-P energy: -54.151 bonds (distance) P-C4' energy: -51.070 flat angles C4'-P-C4' energy: -60.413 flat angles P-C4'-P energy: -34.467 tors. eta vs tors. theta energy: -67.484 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -924.319606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.319606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.119606 (E_RNA) where: Base-Base interactions energy: -531.803 where: short stacking energy: -234.690 Base-Backbone interact. energy: 1.308 local terms energy: -260.624697 where: bonds (distance) C4'-P energy: -45.692 bonds (distance) P-C4' energy: -50.432 flat angles C4'-P-C4' energy: -59.470 flat angles P-C4'-P energy: -33.996 tors. eta vs tors. theta energy: -71.034 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -846.878384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.878384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.078384 (E_RNA) where: Base-Base interactions energy: -447.060 where: short stacking energy: -185.832 Base-Backbone interact. energy: -1.257 local terms energy: -261.761571 where: bonds (distance) C4'-P energy: -52.410 bonds (distance) P-C4' energy: -64.035 flat angles C4'-P-C4' energy: -59.346 flat angles P-C4'-P energy: -31.762 tors. eta vs tors. theta energy: -54.208 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -844.334185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.334185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.734185 (E_RNA) where: Base-Base interactions energy: -469.691 where: short stacking energy: -206.029 Base-Backbone interact. energy: -0.727 local terms energy: -244.316277 where: bonds (distance) C4'-P energy: -51.488 bonds (distance) P-C4' energy: -47.726 flat angles C4'-P-C4' energy: -57.064 flat angles P-C4'-P energy: -33.015 tors. eta vs tors. theta energy: -55.023 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -801.373590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.373590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.573590 (E_RNA) where: Base-Base interactions energy: -437.428 where: short stacking energy: -163.885 Base-Backbone interact. energy: 1.757 local terms energy: -228.903036 where: bonds (distance) C4'-P energy: -42.396 bonds (distance) P-C4' energy: -50.201 flat angles C4'-P-C4' energy: -57.192 flat angles P-C4'-P energy: -33.325 tors. eta vs tors. theta energy: -45.790 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -721.731704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.731704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.331704 (E_RNA) where: Base-Base interactions energy: -378.901 where: short stacking energy: -156.399 Base-Backbone interact. energy: 1.223 local terms energy: -212.653162 where: bonds (distance) C4'-P energy: -55.997 bonds (distance) P-C4' energy: -43.833 flat angles C4'-P-C4' energy: -54.899 flat angles P-C4'-P energy: -30.305 tors. eta vs tors. theta energy: -27.619 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -660.168926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.168926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.968926 (E_RNA) where: Base-Base interactions energy: -372.348 where: short stacking energy: -167.126 Base-Backbone interact. energy: -0.862 local terms energy: -189.759365 where: bonds (distance) C4'-P energy: -36.713 bonds (distance) P-C4' energy: -52.308 flat angles C4'-P-C4' energy: -44.273 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -33.942 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: 5 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -1070.742686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.742686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.942686 (E_RNA) where: Base-Base interactions energy: -639.685 where: short stacking energy: -266.605 Base-Backbone interact. energy: -0.411 local terms energy: -293.847047 where: bonds (distance) C4'-P energy: -49.933 bonds (distance) P-C4' energy: -63.326 flat angles C4'-P-C4' energy: -61.181 flat angles P-C4'-P energy: -42.136 tors. eta vs tors. theta energy: -77.271 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -1001.344497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.344497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.544497 (E_RNA) where: Base-Base interactions energy: -576.891 where: short stacking energy: -246.705 Base-Backbone interact. energy: -1.263 local terms energy: -286.389831 where: bonds (distance) C4'-P energy: -60.792 bonds (distance) P-C4' energy: -62.911 flat angles C4'-P-C4' energy: -56.894 flat angles P-C4'-P energy: -36.234 tors. eta vs tors. theta energy: -69.559 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -968.774667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.774667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.974667 (E_RNA) where: Base-Base interactions energy: -564.131 where: short stacking energy: -240.954 Base-Backbone interact. energy: 1.379 local terms energy: -269.223186 where: bonds (distance) C4'-P energy: -54.120 bonds (distance) P-C4' energy: -54.850 flat angles C4'-P-C4' energy: -62.461 flat angles P-C4'-P energy: -32.300 tors. eta vs tors. theta energy: -65.491 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -932.027104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.027104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.427104 (E_RNA) where: Base-Base interactions energy: -524.304 where: short stacking energy: -233.090 Base-Backbone interact. energy: 0.473 local terms energy: -278.596522 where: bonds (distance) C4'-P energy: -52.731 bonds (distance) P-C4' energy: -57.746 flat angles C4'-P-C4' energy: -59.249 flat angles P-C4'-P energy: -42.213 tors. eta vs tors. theta energy: -66.657 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -926.695397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.695397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.695397 (E_RNA) where: Base-Base interactions energy: -537.274 where: short stacking energy: -236.507 Base-Backbone interact. energy: -0.445 local terms energy: -253.976171 where: bonds (distance) C4'-P energy: -40.982 bonds (distance) P-C4' energy: -50.464 flat angles C4'-P-C4' energy: -55.748 flat angles P-C4'-P energy: -41.048 tors. eta vs tors. theta energy: -65.735 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -833.917625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.917625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.117625 (E_RNA) where: Base-Base interactions energy: -464.720 where: short stacking energy: -213.589 Base-Backbone interact. energy: 0.337 local terms energy: -241.734303 where: bonds (distance) C4'-P energy: -60.707 bonds (distance) P-C4' energy: -45.325 flat angles C4'-P-C4' energy: -50.089 flat angles P-C4'-P energy: -33.302 tors. eta vs tors. theta energy: -52.312 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -839.827886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.827886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.827886 (E_RNA) where: Base-Base interactions energy: -469.066 where: short stacking energy: -197.093 Base-Backbone interact. energy: -0.089 local terms energy: -235.673069 where: bonds (distance) C4'-P energy: -47.647 bonds (distance) P-C4' energy: -56.955 flat angles C4'-P-C4' energy: -57.039 flat angles P-C4'-P energy: -24.043 tors. eta vs tors. theta energy: -49.989 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -834.417463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.417463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.017463 (E_RNA) where: Base-Base interactions energy: -459.484 where: short stacking energy: -204.820 Base-Backbone interact. energy: 1.601 local terms energy: -245.134674 where: bonds (distance) C4'-P energy: -49.603 bonds (distance) P-C4' energy: -48.290 flat angles C4'-P-C4' energy: -53.484 flat angles P-C4'-P energy: -41.431 tors. eta vs tors. theta energy: -52.327 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -744.331562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.331562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.331562 (E_RNA) where: Base-Base interactions energy: -408.698 where: short stacking energy: -168.468 Base-Backbone interact. energy: 0.448 local terms energy: -210.081319 where: bonds (distance) C4'-P energy: -47.449 bonds (distance) P-C4' energy: -39.895 flat angles C4'-P-C4' energy: -47.213 flat angles P-C4'-P energy: -36.139 tors. eta vs tors. theta energy: -39.385 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -692.779361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.779361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.579361 (E_RNA) where: Base-Base interactions energy: -379.387 where: short stacking energy: -169.016 Base-Backbone interact. energy: -1.552 local terms energy: -214.641037 where: bonds (distance) C4'-P energy: -40.210 bonds (distance) P-C4' energy: -52.491 flat angles C4'-P-C4' energy: -53.246 flat angles P-C4'-P energy: -22.090 tors. eta vs tors. theta energy: -46.605 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: 5 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -1061.214701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.214701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.414701 (E_RNA) where: Base-Base interactions energy: -626.095 where: short stacking energy: -251.546 Base-Backbone interact. energy: -1.117 local terms energy: -297.202898 where: bonds (distance) C4'-P energy: -59.896 bonds (distance) P-C4' energy: -60.292 flat angles C4'-P-C4' energy: -64.219 flat angles P-C4'-P energy: -38.667 tors. eta vs tors. theta energy: -74.130 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -1001.761522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.761522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.561522 (E_RNA) where: Base-Base interactions energy: -597.467 where: short stacking energy: -244.890 Base-Backbone interact. energy: 5.592 local terms energy: -276.686105 where: bonds (distance) C4'-P energy: -51.518 bonds (distance) P-C4' energy: -52.216 flat angles C4'-P-C4' energy: -53.360 flat angles P-C4'-P energy: -47.436 tors. eta vs tors. theta energy: -72.157 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -980.039623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.039623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.839623 (E_RNA) where: Base-Base interactions energy: -564.011 where: short stacking energy: -226.298 Base-Backbone interact. energy: -0.881 local terms energy: -281.947512 where: bonds (distance) C4'-P energy: -50.540 bonds (distance) P-C4' energy: -51.118 flat angles C4'-P-C4' energy: -68.773 flat angles P-C4'-P energy: -34.790 tors. eta vs tors. theta energy: -76.726 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -956.008667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.008667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.208667 (E_RNA) where: Base-Base interactions energy: -546.534 where: short stacking energy: -235.217 Base-Backbone interact. energy: -0.604 local terms energy: -272.070574 where: bonds (distance) C4'-P energy: -41.373 bonds (distance) P-C4' energy: -57.862 flat angles C4'-P-C4' energy: -60.975 flat angles P-C4'-P energy: -43.215 tors. eta vs tors. theta energy: -68.645 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -928.357304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.357304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.357304 (E_RNA) where: Base-Base interactions energy: -526.059 where: short stacking energy: -231.455 Base-Backbone interact. energy: -0.053 local terms energy: -267.245526 where: bonds (distance) C4'-P energy: -50.491 bonds (distance) P-C4' energy: -48.305 flat angles C4'-P-C4' energy: -60.194 flat angles P-C4'-P energy: -40.547 tors. eta vs tors. theta energy: -67.708 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -842.574727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.574727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.774727 (E_RNA) where: Base-Base interactions energy: -473.280 where: short stacking energy: -203.576 Base-Backbone interact. energy: 2.451 local terms energy: -234.945985 where: bonds (distance) C4'-P energy: -46.167 bonds (distance) P-C4' energy: -48.827 flat angles C4'-P-C4' energy: -47.684 flat angles P-C4'-P energy: -40.798 tors. eta vs tors. theta energy: -51.470 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -819.983386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.983386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.383386 (E_RNA) where: Base-Base interactions energy: -467.468 where: short stacking energy: -195.626 Base-Backbone interact. energy: -0.670 local terms energy: -222.245785 where: bonds (distance) C4'-P energy: -49.742 bonds (distance) P-C4' energy: -48.102 flat angles C4'-P-C4' energy: -50.712 flat angles P-C4'-P energy: -28.728 tors. eta vs tors. theta energy: -44.962 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -770.079984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.079984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.079984 (E_RNA) where: Base-Base interactions energy: -446.476 where: short stacking energy: -183.224 Base-Backbone interact. energy: 4.713 local terms energy: -202.317147 where: bonds (distance) C4'-P energy: -47.194 bonds (distance) P-C4' energy: -43.878 flat angles C4'-P-C4' energy: -46.224 flat angles P-C4'-P energy: -24.357 tors. eta vs tors. theta energy: -40.664 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -789.539190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.539190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.739190 (E_RNA) where: Base-Base interactions energy: -448.374 where: short stacking energy: -174.653 Base-Backbone interact. energy: -1.060 local terms energy: -203.305656 where: bonds (distance) C4'-P energy: -47.688 bonds (distance) P-C4' energy: -51.784 flat angles C4'-P-C4' energy: -36.932 flat angles P-C4'-P energy: -24.770 tors. eta vs tors. theta energy: -42.131 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -700.252371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.252371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.452371 (E_RNA) where: Base-Base interactions energy: -387.691 where: short stacking energy: -171.804 Base-Backbone interact. energy: -0.357 local terms energy: -211.404281 where: bonds (distance) C4'-P energy: -50.989 bonds (distance) P-C4' energy: -46.988 flat angles C4'-P-C4' energy: -38.589 flat angles P-C4'-P energy: -29.958 tors. eta vs tors. theta energy: -44.880 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: 9 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -1019.301234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.301234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.301234 (E_RNA) where: Base-Base interactions energy: -600.967 where: short stacking energy: -260.986 Base-Backbone interact. energy: -0.934 local terms energy: -282.400299 where: bonds (distance) C4'-P energy: -50.621 bonds (distance) P-C4' energy: -53.446 flat angles C4'-P-C4' energy: -69.260 flat angles P-C4'-P energy: -40.466 tors. eta vs tors. theta energy: -68.607 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -1059.165768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.165768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.165768 (E_RNA) where: Base-Base interactions energy: -625.712 where: short stacking energy: -261.423 Base-Backbone interact. energy: -0.199 local terms energy: -298.254538 where: bonds (distance) C4'-P energy: -52.238 bonds (distance) P-C4' energy: -59.890 flat angles C4'-P-C4' energy: -57.990 flat angles P-C4'-P energy: -48.058 tors. eta vs tors. theta energy: -80.078 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -989.621842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.621842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.621842 (E_RNA) where: Base-Base interactions energy: -576.670 where: short stacking energy: -248.623 Base-Backbone interact. energy: 0.846 local terms energy: -278.798778 where: bonds (distance) C4'-P energy: -52.393 bonds (distance) P-C4' energy: -58.682 flat angles C4'-P-C4' energy: -52.405 flat angles P-C4'-P energy: -41.470 tors. eta vs tors. theta energy: -73.848 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -954.787912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.787912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.587912 (E_RNA) where: Base-Base interactions energy: -552.752 where: short stacking energy: -231.007 Base-Backbone interact. energy: 0.486 local terms energy: -269.322229 where: bonds (distance) C4'-P energy: -54.294 bonds (distance) P-C4' energy: -49.491 flat angles C4'-P-C4' energy: -56.869 flat angles P-C4'-P energy: -47.572 tors. eta vs tors. theta energy: -61.095 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -923.164886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.164886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.164886 (E_RNA) where: Base-Base interactions energy: -535.369 where: short stacking energy: -231.072 Base-Backbone interact. energy: 1.111 local terms energy: -253.907321 where: bonds (distance) C4'-P energy: -38.553 bonds (distance) P-C4' energy: -52.077 flat angles C4'-P-C4' energy: -55.425 flat angles P-C4'-P energy: -44.409 tors. eta vs tors. theta energy: -63.443 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -845.416380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.416380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.416380 (E_RNA) where: Base-Base interactions energy: -462.099 where: short stacking energy: -195.952 Base-Backbone interact. energy: -0.905 local terms energy: -247.412457 where: bonds (distance) C4'-P energy: -47.583 bonds (distance) P-C4' energy: -54.434 flat angles C4'-P-C4' energy: -55.069 flat angles P-C4'-P energy: -37.637 tors. eta vs tors. theta energy: -52.689 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -802.527716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.527716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.727716 (E_RNA) where: Base-Base interactions energy: -473.094 where: short stacking energy: -196.000 Base-Backbone interact. energy: -0.965 local terms energy: -200.668506 where: bonds (distance) C4'-P energy: -30.106 bonds (distance) P-C4' energy: -44.539 flat angles C4'-P-C4' energy: -56.877 flat angles P-C4'-P energy: -27.456 tors. eta vs tors. theta energy: -41.692 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -816.519190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.519190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.919190 (E_RNA) where: Base-Base interactions energy: -440.787 where: short stacking energy: -192.189 Base-Backbone interact. energy: -1.664 local terms energy: -244.467480 where: bonds (distance) C4'-P energy: -42.912 bonds (distance) P-C4' energy: -56.277 flat angles C4'-P-C4' energy: -58.703 flat angles P-C4'-P energy: -33.288 tors. eta vs tors. theta energy: -53.287 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -754.758278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.758278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.758278 (E_RNA) where: Base-Base interactions energy: -417.233 where: short stacking energy: -177.533 Base-Backbone interact. energy: -0.316 local terms energy: -202.209331 where: bonds (distance) C4'-P energy: -41.198 bonds (distance) P-C4' energy: -52.033 flat angles C4'-P-C4' energy: -48.410 flat angles P-C4'-P energy: -24.786 tors. eta vs tors. theta energy: -35.782 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -678.493178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.493178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.893178 (E_RNA) where: Base-Base interactions energy: -367.770 where: short stacking energy: -155.012 Base-Backbone interact. energy: 1.196 local terms energy: -200.318702 where: bonds (distance) C4'-P energy: -45.317 bonds (distance) P-C4' energy: -50.571 flat angles C4'-P-C4' energy: -42.198 flat angles P-C4'-P energy: -26.419 tors. eta vs tors. theta energy: -35.814 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: 55 Temperature: 0.900000 Total energy: -1027.654423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.654423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.654423 (E_RNA) where: Base-Base interactions energy: -610.980 where: short stacking energy: -264.176 Base-Backbone interact. energy: -1.939 local terms energy: -279.735392 where: bonds (distance) C4'-P energy: -50.507 bonds (distance) P-C4' energy: -52.119 flat angles C4'-P-C4' energy: -62.832 flat angles P-C4'-P energy: -43.532 tors. eta vs tors. theta energy: -70.745 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -1058.819090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.819090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.819090 (E_RNA) where: Base-Base interactions energy: -641.778 where: short stacking energy: -243.391 Base-Backbone interact. energy: -1.331 local terms energy: -280.709724 where: bonds (distance) C4'-P energy: -48.748 bonds (distance) P-C4' energy: -58.612 flat angles C4'-P-C4' energy: -59.778 flat angles P-C4'-P energy: -40.357 tors. eta vs tors. theta energy: -73.214 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -978.634477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.634477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.634477 (E_RNA) where: Base-Base interactions energy: -561.038 where: short stacking energy: -253.844 Base-Backbone interact. energy: -2.223 local terms energy: -280.373995 where: bonds (distance) C4'-P energy: -53.683 bonds (distance) P-C4' energy: -45.049 flat angles C4'-P-C4' energy: -61.117 flat angles P-C4'-P energy: -44.946 tors. eta vs tors. theta energy: -75.579 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -936.897616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.897616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.697616 (E_RNA) where: Base-Base interactions energy: -557.120 where: short stacking energy: -219.213 Base-Backbone interact. energy: -0.357 local terms energy: -246.220035 where: bonds (distance) C4'-P energy: -50.622 bonds (distance) P-C4' energy: -56.720 flat angles C4'-P-C4' energy: -50.879 flat angles P-C4'-P energy: -29.779 tors. eta vs tors. theta energy: -58.220 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -922.309331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.309331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.509331 (E_RNA) where: Base-Base interactions energy: -527.722 where: short stacking energy: -220.789 Base-Backbone interact. energy: -0.325 local terms energy: -266.462268 where: bonds (distance) C4'-P energy: -46.649 bonds (distance) P-C4' energy: -54.779 flat angles C4'-P-C4' energy: -57.152 flat angles P-C4'-P energy: -40.790 tors. eta vs tors. theta energy: -67.091 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -853.900050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.900050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.300050 (E_RNA) where: Base-Base interactions energy: -483.187 where: short stacking energy: -213.618 Base-Backbone interact. energy: -0.539 local terms energy: -240.574492 where: bonds (distance) C4'-P energy: -53.102 bonds (distance) P-C4' energy: -42.999 flat angles C4'-P-C4' energy: -59.943 flat angles P-C4'-P energy: -31.543 tors. eta vs tors. theta energy: -52.987 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -804.950402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.950402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.950402 (E_RNA) where: Base-Base interactions energy: -442.289 where: short stacking energy: -182.229 Base-Backbone interact. energy: -1.857 local terms energy: -234.804426 where: bonds (distance) C4'-P energy: -44.950 bonds (distance) P-C4' energy: -57.358 flat angles C4'-P-C4' energy: -63.009 flat angles P-C4'-P energy: -31.645 tors. eta vs tors. theta energy: -37.842 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -770.771754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.771754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.371754 (E_RNA) where: Base-Base interactions energy: -413.876 where: short stacking energy: -172.595 Base-Backbone interact. energy: -0.031 local terms energy: -225.465183 where: bonds (distance) C4'-P energy: -51.141 bonds (distance) P-C4' energy: -49.140 flat angles C4'-P-C4' energy: -53.773 flat angles P-C4'-P energy: -26.977 tors. eta vs tors. theta energy: -44.433 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -803.457589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.457589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.657589 (E_RNA) where: Base-Base interactions energy: -446.331 where: short stacking energy: -189.168 Base-Backbone interact. energy: -0.372 local terms energy: -228.954349 where: bonds (distance) C4'-P energy: -42.818 bonds (distance) P-C4' energy: -53.727 flat angles C4'-P-C4' energy: -53.669 flat angles P-C4'-P energy: -21.783 tors. eta vs tors. theta energy: -56.958 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -684.250433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.250433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.850433 (E_RNA) where: Base-Base interactions energy: -375.676 where: short stacking energy: -162.449 Base-Backbone interact. energy: -1.552 local terms energy: -193.621952 where: bonds (distance) C4'-P energy: -41.183 bonds (distance) P-C4' energy: -49.826 flat angles C4'-P-C4' energy: -42.795 flat angles P-C4'-P energy: -27.489 tors. eta vs tors. theta energy: -32.329 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: 56 Temperature: 0.900000 Total energy: -1034.625832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.625832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.625832 (E_RNA) where: Base-Base interactions energy: -602.103 where: short stacking energy: -263.515 Base-Backbone interact. energy: -0.290 local terms energy: -297.232654 where: bonds (distance) C4'-P energy: -61.572 bonds (distance) P-C4' energy: -55.181 flat angles C4'-P-C4' energy: -67.556 flat angles P-C4'-P energy: -40.861 tors. eta vs tors. theta energy: -72.063 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -1069.612748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.612748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.812748 (E_RNA) where: Base-Base interactions energy: -650.483 where: short stacking energy: -252.314 Base-Backbone interact. energy: 0.282 local terms energy: -282.611323 where: bonds (distance) C4'-P energy: -61.821 bonds (distance) P-C4' energy: -54.149 flat angles C4'-P-C4' energy: -55.039 flat angles P-C4'-P energy: -37.162 tors. eta vs tors. theta energy: -74.440 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -987.918283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.918283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.718283 (E_RNA) where: Base-Base interactions energy: -583.053 where: short stacking energy: -243.865 Base-Backbone interact. energy: 2.068 local terms energy: -273.733680 where: bonds (distance) C4'-P energy: -55.726 bonds (distance) P-C4' energy: -47.077 flat angles C4'-P-C4' energy: -59.999 flat angles P-C4'-P energy: -33.468 tors. eta vs tors. theta energy: -77.464 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -958.776096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.776096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.376096 (E_RNA) where: Base-Base interactions energy: -558.351 where: short stacking energy: -241.675 Base-Backbone interact. energy: -0.668 local terms energy: -268.356595 where: bonds (distance) C4'-P energy: -46.127 bonds (distance) P-C4' energy: -54.063 flat angles C4'-P-C4' energy: -62.200 flat angles P-C4'-P energy: -36.721 tors. eta vs tors. theta energy: -69.246 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -964.866606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.866606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.866606 (E_RNA) where: Base-Base interactions energy: -556.510 where: short stacking energy: -250.911 Base-Backbone interact. energy: -2.292 local terms energy: -271.064586 where: bonds (distance) C4'-P energy: -44.361 bonds (distance) P-C4' energy: -54.812 flat angles C4'-P-C4' energy: -57.429 flat angles P-C4'-P energy: -41.252 tors. eta vs tors. theta energy: -73.211 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -878.797460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.797460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.997460 (E_RNA) where: Base-Base interactions energy: -504.138 where: short stacking energy: -217.134 Base-Backbone interact. energy: -2.412 local terms energy: -235.447215 where: bonds (distance) C4'-P energy: -49.770 bonds (distance) P-C4' energy: -53.281 flat angles C4'-P-C4' energy: -49.799 flat angles P-C4'-P energy: -31.855 tors. eta vs tors. theta energy: -50.742 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -810.357576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.357576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.157576 (E_RNA) where: Base-Base interactions energy: -462.150 where: short stacking energy: -184.762 Base-Backbone interact. energy: 4.123 local terms energy: -228.130023 where: bonds (distance) C4'-P energy: -51.515 bonds (distance) P-C4' energy: -53.234 flat angles C4'-P-C4' energy: -43.830 flat angles P-C4'-P energy: -37.117 tors. eta vs tors. theta energy: -42.434 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -763.808025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.808025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.808025 (E_RNA) where: Base-Base interactions energy: -408.183 where: short stacking energy: -154.999 Base-Backbone interact. energy: 1.118 local terms energy: -221.742389 where: bonds (distance) C4'-P energy: -51.367 bonds (distance) P-C4' energy: -58.472 flat angles C4'-P-C4' energy: -49.643 flat angles P-C4'-P energy: -26.382 tors. eta vs tors. theta energy: -35.879 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -724.287291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.287291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.687291 (E_RNA) where: Base-Base interactions energy: -388.137 where: short stacking energy: -164.732 Base-Backbone interact. energy: 0.432 local terms energy: -206.982970 where: bonds (distance) C4'-P energy: -45.386 bonds (distance) P-C4' energy: -55.330 flat angles C4'-P-C4' energy: -44.882 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: -40.904 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -743.491681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.491681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.691681 (E_RNA) where: Base-Base interactions energy: -397.502 where: short stacking energy: -155.496 Base-Backbone interact. energy: 0.252 local terms energy: -218.441535 where: bonds (distance) C4'-P energy: -55.822 bonds (distance) P-C4' energy: -43.704 flat angles C4'-P-C4' energy: -47.005 flat angles P-C4'-P energy: -28.888 tors. eta vs tors. theta energy: -43.022 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -1020.397284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.397284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.797284 (E_RNA) where: Base-Base interactions energy: -595.708 where: short stacking energy: -262.328 Base-Backbone interact. energy: -0.117 local terms energy: -294.972596 where: bonds (distance) C4'-P energy: -60.768 bonds (distance) P-C4' energy: -53.147 flat angles C4'-P-C4' energy: -61.448 flat angles P-C4'-P energy: -47.495 tors. eta vs tors. theta energy: -72.114 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -1025.339913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.339913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.139913 (E_RNA) where: Base-Base interactions energy: -603.829 where: short stacking energy: -254.249 Base-Backbone interact. energy: -1.372 local terms energy: -286.938616 where: bonds (distance) C4'-P energy: -62.139 bonds (distance) P-C4' energy: -54.017 flat angles C4'-P-C4' energy: -55.310 flat angles P-C4'-P energy: -40.866 tors. eta vs tors. theta energy: -74.606 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -1049.469295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.469295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.269295 (E_RNA) where: Base-Base interactions energy: -640.182 where: short stacking energy: -241.979 Base-Backbone interact. energy: 0.309 local terms energy: -276.395969 where: bonds (distance) C4'-P energy: -54.109 bonds (distance) P-C4' energy: -56.098 flat angles C4'-P-C4' energy: -58.986 flat angles P-C4'-P energy: -37.382 tors. eta vs tors. theta energy: -69.820 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -967.616166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.616166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.816166 (E_RNA) where: Base-Base interactions energy: -562.452 where: short stacking energy: -220.400 Base-Backbone interact. energy: 1.470 local terms energy: -269.833610 where: bonds (distance) C4'-P energy: -57.728 bonds (distance) P-C4' energy: -55.773 flat angles C4'-P-C4' energy: -55.510 flat angles P-C4'-P energy: -37.249 tors. eta vs tors. theta energy: -63.572 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -942.896140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.896140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.896140 (E_RNA) where: Base-Base interactions energy: -538.820 where: short stacking energy: -234.267 Base-Backbone interact. energy: 0.557 local terms energy: -269.632391 where: bonds (distance) C4'-P energy: -53.242 bonds (distance) P-C4' energy: -53.070 flat angles C4'-P-C4' energy: -64.126 flat angles P-C4'-P energy: -36.096 tors. eta vs tors. theta energy: -63.098 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -900.344151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.344151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.544151 (E_RNA) where: Base-Base interactions energy: -505.651 where: short stacking energy: -226.013 Base-Backbone interact. energy: -1.573 local terms energy: -256.319747 where: bonds (distance) C4'-P energy: -47.465 bonds (distance) P-C4' energy: -53.715 flat angles C4'-P-C4' energy: -59.443 flat angles P-C4'-P energy: -32.774 tors. eta vs tors. theta energy: -62.923 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -827.747139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.747139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.147139 (E_RNA) where: Base-Base interactions energy: -468.704 where: short stacking energy: -188.214 Base-Backbone interact. energy: -1.488 local terms energy: -227.954388 where: bonds (distance) C4'-P energy: -42.159 bonds (distance) P-C4' energy: -50.542 flat angles C4'-P-C4' energy: -58.338 flat angles P-C4'-P energy: -32.464 tors. eta vs tors. theta energy: -44.451 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -766.931308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.931308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.531308 (E_RNA) where: Base-Base interactions energy: -403.938 where: short stacking energy: -180.546 Base-Backbone interact. energy: 0.357 local terms energy: -231.951089 where: bonds (distance) C4'-P energy: -36.216 bonds (distance) P-C4' energy: -51.937 flat angles C4'-P-C4' energy: -66.156 flat angles P-C4'-P energy: -30.448 tors. eta vs tors. theta energy: -47.195 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -716.842444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.842444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.642444 (E_RNA) where: Base-Base interactions energy: -389.448 where: short stacking energy: -169.439 Base-Backbone interact. energy: 0.506 local terms energy: -203.700267 where: bonds (distance) C4'-P energy: -41.087 bonds (distance) P-C4' energy: -48.255 flat angles C4'-P-C4' energy: -46.526 flat angles P-C4'-P energy: -29.717 tors. eta vs tors. theta energy: -38.116 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -740.780566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.780566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.580566 (E_RNA) where: Base-Base interactions energy: -399.160 where: short stacking energy: -175.280 Base-Backbone interact. energy: 1.593 local terms energy: -210.013497 where: bonds (distance) C4'-P energy: -46.357 bonds (distance) P-C4' energy: -40.440 flat angles C4'-P-C4' energy: -48.031 flat angles P-C4'-P energy: -26.068 tors. eta vs tors. theta energy: -49.117 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -1032.684013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.684013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.884013 (E_RNA) where: Base-Base interactions energy: -593.067 where: short stacking energy: -251.109 Base-Backbone interact. energy: -1.352 local terms energy: -301.464452 where: bonds (distance) C4'-P energy: -56.499 bonds (distance) P-C4' energy: -57.058 flat angles C4'-P-C4' energy: -67.452 flat angles P-C4'-P energy: -45.988 tors. eta vs tors. theta energy: -74.468 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -1004.233244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.233244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.233244 (E_RNA) where: Base-Base interactions energy: -587.973 where: short stacking energy: -262.580 Base-Backbone interact. energy: -0.862 local terms energy: -280.398056 where: bonds (distance) C4'-P energy: -54.299 bonds (distance) P-C4' energy: -58.391 flat angles C4'-P-C4' energy: -60.738 flat angles P-C4'-P energy: -34.093 tors. eta vs tors. theta energy: -72.877 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -1054.200304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.200304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.400304 (E_RNA) where: Base-Base interactions energy: -638.964 where: short stacking energy: -233.345 Base-Backbone interact. energy: -1.262 local terms energy: -277.174796 where: bonds (distance) C4'-P energy: -41.555 bonds (distance) P-C4' energy: -58.013 flat angles C4'-P-C4' energy: -59.927 flat angles P-C4'-P energy: -40.079 tors. eta vs tors. theta energy: -77.601 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -931.267598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.267598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.067598 (E_RNA) where: Base-Base interactions energy: -531.601 where: short stacking energy: -231.830 Base-Backbone interact. energy: -1.809 local terms energy: -264.658102 where: bonds (distance) C4'-P energy: -56.044 bonds (distance) P-C4' energy: -49.661 flat angles C4'-P-C4' energy: -60.219 flat angles P-C4'-P energy: -41.590 tors. eta vs tors. theta energy: -57.144 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -932.977707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.977707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.177707 (E_RNA) where: Base-Base interactions energy: -538.922 where: short stacking energy: -235.667 Base-Backbone interact. energy: 0.984 local terms energy: -258.239265 where: bonds (distance) C4'-P energy: -45.337 bonds (distance) P-C4' energy: -56.775 flat angles C4'-P-C4' energy: -50.728 flat angles P-C4'-P energy: -36.882 tors. eta vs tors. theta energy: -68.517 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -861.809802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.809802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.009802 (E_RNA) where: Base-Base interactions energy: -475.956 where: short stacking energy: -194.162 Base-Backbone interact. energy: -0.301 local terms energy: -248.752254 where: bonds (distance) C4'-P energy: -57.332 bonds (distance) P-C4' energy: -61.359 flat angles C4'-P-C4' energy: -49.073 flat angles P-C4'-P energy: -29.826 tors. eta vs tors. theta energy: -51.162 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -763.477674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.477674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.077674 (E_RNA) where: Base-Base interactions energy: -429.884 where: short stacking energy: -166.009 Base-Backbone interact. energy: 0.213 local terms energy: -202.406534 where: bonds (distance) C4'-P energy: -41.900 bonds (distance) P-C4' energy: -50.959 flat angles C4'-P-C4' energy: -43.926 flat angles P-C4'-P energy: -22.395 tors. eta vs tors. theta energy: -43.226 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -804.448564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.448564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.248564 (E_RNA) where: Base-Base interactions energy: -448.411 where: short stacking energy: -200.669 Base-Backbone interact. energy: -0.990 local terms energy: -221.846943 where: bonds (distance) C4'-P energy: -48.378 bonds (distance) P-C4' energy: -54.765 flat angles C4'-P-C4' energy: -46.288 flat angles P-C4'-P energy: -27.961 tors. eta vs tors. theta energy: -44.456 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -790.008242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.008242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.608242 (E_RNA) where: Base-Base interactions energy: -422.040 where: short stacking energy: -182.183 Base-Backbone interact. energy: 2.522 local terms energy: -239.090635 where: bonds (distance) C4'-P energy: -48.445 bonds (distance) P-C4' energy: -52.568 flat angles C4'-P-C4' energy: -48.831 flat angles P-C4'-P energy: -41.746 tors. eta vs tors. theta energy: -47.501 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -695.682115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.682115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.882115 (E_RNA) where: Base-Base interactions energy: -371.812 where: short stacking energy: -161.505 Base-Backbone interact. energy: 1.892 local terms energy: -197.962370 where: bonds (distance) C4'-P energy: -28.353 bonds (distance) P-C4' energy: -51.213 flat angles C4'-P-C4' energy: -53.347 flat angles P-C4'-P energy: -31.372 tors. eta vs tors. theta energy: -33.678 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -1038.707593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.707593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.907593 (E_RNA) where: Base-Base interactions energy: -613.528 where: short stacking energy: -241.935 Base-Backbone interact. energy: 1.201 local terms energy: -289.580486 where: bonds (distance) C4'-P energy: -48.989 bonds (distance) P-C4' energy: -60.735 flat angles C4'-P-C4' energy: -69.557 flat angles P-C4'-P energy: -44.902 tors. eta vs tors. theta energy: -65.397 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -1055.933509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.933509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.733509 (E_RNA) where: Base-Base interactions energy: -636.862 where: short stacking energy: -233.814 Base-Backbone interact. energy: -0.992 local terms energy: -284.878921 where: bonds (distance) C4'-P energy: -52.097 bonds (distance) P-C4' energy: -59.799 flat angles C4'-P-C4' energy: -64.289 flat angles P-C4'-P energy: -35.511 tors. eta vs tors. theta energy: -73.183 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -979.908295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.908295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.908295 (E_RNA) where: Base-Base interactions energy: -572.487 where: short stacking energy: -244.373 Base-Backbone interact. energy: 0.856 local terms energy: -273.277351 where: bonds (distance) C4'-P energy: -49.950 bonds (distance) P-C4' energy: -55.856 flat angles C4'-P-C4' energy: -54.548 flat angles P-C4'-P energy: -38.777 tors. eta vs tors. theta energy: -74.146 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -946.450018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.450018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.450018 (E_RNA) where: Base-Base interactions energy: -549.138 where: short stacking energy: -233.403 Base-Backbone interact. energy: -0.363 local terms energy: -261.948298 where: bonds (distance) C4'-P energy: -45.319 bonds (distance) P-C4' energy: -47.716 flat angles C4'-P-C4' energy: -57.681 flat angles P-C4'-P energy: -41.371 tors. eta vs tors. theta energy: -69.861 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -916.682342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.682342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.482342 (E_RNA) where: Base-Base interactions energy: -531.916 where: short stacking energy: -246.974 Base-Backbone interact. energy: -1.106 local terms energy: -250.460243 where: bonds (distance) C4'-P energy: -46.569 bonds (distance) P-C4' energy: -43.053 flat angles C4'-P-C4' energy: -55.463 flat angles P-C4'-P energy: -40.079 tors. eta vs tors. theta energy: -65.295 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -860.094256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.094256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.894256 (E_RNA) where: Base-Base interactions energy: -496.158 where: short stacking energy: -219.481 Base-Backbone interact. energy: -0.684 local terms energy: -230.052156 where: bonds (distance) C4'-P energy: -34.114 bonds (distance) P-C4' energy: -46.132 flat angles C4'-P-C4' energy: -58.667 flat angles P-C4'-P energy: -37.764 tors. eta vs tors. theta energy: -53.375 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -766.073692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.073692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.873692 (E_RNA) where: Base-Base interactions energy: -407.507 where: short stacking energy: -172.688 Base-Backbone interact. energy: 2.547 local terms energy: -236.913595 where: bonds (distance) C4'-P energy: -49.567 bonds (distance) P-C4' energy: -54.457 flat angles C4'-P-C4' energy: -59.520 flat angles P-C4'-P energy: -32.745 tors. eta vs tors. theta energy: -40.624 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -832.761042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.761042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.361042 (E_RNA) where: Base-Base interactions energy: -473.081 where: short stacking energy: -187.552 Base-Backbone interact. energy: -0.239 local terms energy: -228.040799 where: bonds (distance) C4'-P energy: -43.327 bonds (distance) P-C4' energy: -48.821 flat angles C4'-P-C4' energy: -50.559 flat angles P-C4'-P energy: -38.272 tors. eta vs tors. theta energy: -47.062 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -738.068103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.068103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.068103 (E_RNA) where: Base-Base interactions energy: -417.432 where: short stacking energy: -164.448 Base-Backbone interact. energy: 3.527 local terms energy: -189.162512 where: bonds (distance) C4'-P energy: -27.753 bonds (distance) P-C4' energy: -39.094 flat angles C4'-P-C4' energy: -49.673 flat angles P-C4'-P energy: -27.243 tors. eta vs tors. theta energy: -45.399 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -701.644938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.644938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.644938 (E_RNA) where: Base-Base interactions energy: -382.561 where: short stacking energy: -171.582 Base-Backbone interact. energy: -1.216 local terms energy: -191.868142 where: bonds (distance) C4'-P energy: -44.072 bonds (distance) P-C4' energy: -45.488 flat angles C4'-P-C4' energy: -46.174 flat angles P-C4'-P energy: -21.195 tors. eta vs tors. theta energy: -34.938 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -1058.645971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.645971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.445971 (E_RNA) where: Base-Base interactions energy: -625.653 where: short stacking energy: -248.354 Base-Backbone interact. energy: -0.592 local terms energy: -299.201417 where: bonds (distance) C4'-P energy: -59.911 bonds (distance) P-C4' energy: -56.483 flat angles C4'-P-C4' energy: -67.385 flat angles P-C4'-P energy: -45.448 tors. eta vs tors. theta energy: -69.975 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -1061.185239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.185239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.185239 (E_RNA) where: Base-Base interactions energy: -626.347 where: short stacking energy: -239.032 Base-Backbone interact. energy: -0.968 local terms energy: -298.869937 where: bonds (distance) C4'-P energy: -59.255 bonds (distance) P-C4' energy: -63.344 flat angles C4'-P-C4' energy: -55.324 flat angles P-C4'-P energy: -42.821 tors. eta vs tors. theta energy: -78.127 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -980.260743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.260743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.260743 (E_RNA) where: Base-Base interactions energy: -572.675 where: short stacking energy: -255.791 Base-Backbone interact. energy: -0.773 local terms energy: -271.811978 where: bonds (distance) C4'-P energy: -53.914 bonds (distance) P-C4' energy: -49.076 flat angles C4'-P-C4' energy: -60.575 flat angles P-C4'-P energy: -36.575 tors. eta vs tors. theta energy: -71.671 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -938.933936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.933936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.133936 (E_RNA) where: Base-Base interactions energy: -539.108 where: short stacking energy: -230.905 Base-Backbone interact. energy: -0.337 local terms energy: -262.688232 where: bonds (distance) C4'-P energy: -48.852 bonds (distance) P-C4' energy: -56.256 flat angles C4'-P-C4' energy: -52.412 flat angles P-C4'-P energy: -40.197 tors. eta vs tors. theta energy: -64.971 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -946.994974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.994974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.194974 (E_RNA) where: Base-Base interactions energy: -545.510 where: short stacking energy: -238.162 Base-Backbone interact. energy: 1.686 local terms energy: -266.370278 where: bonds (distance) C4'-P energy: -50.698 bonds (distance) P-C4' energy: -46.796 flat angles C4'-P-C4' energy: -58.876 flat angles P-C4'-P energy: -43.550 tors. eta vs tors. theta energy: -66.450 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -826.595855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.595855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.595855 (E_RNA) where: Base-Base interactions energy: -460.275 where: short stacking energy: -194.226 Base-Backbone interact. energy: -0.552 local terms energy: -230.768328 where: bonds (distance) C4'-P energy: -40.894 bonds (distance) P-C4' energy: -48.060 flat angles C4'-P-C4' energy: -49.706 flat angles P-C4'-P energy: -38.216 tors. eta vs tors. theta energy: -53.892 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -834.802297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.802297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.602297 (E_RNA) where: Base-Base interactions energy: -478.089 where: short stacking energy: -201.302 Base-Backbone interact. energy: -0.086 local terms energy: -223.427383 where: bonds (distance) C4'-P energy: -42.007 bonds (distance) P-C4' energy: -46.603 flat angles C4'-P-C4' energy: -56.547 flat angles P-C4'-P energy: -26.201 tors. eta vs tors. theta energy: -52.070 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -744.723873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.723873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.723873 (E_RNA) where: Base-Base interactions energy: -393.055 where: short stacking energy: -171.428 Base-Backbone interact. energy: 0.309 local terms energy: -225.977386 where: bonds (distance) C4'-P energy: -46.286 bonds (distance) P-C4' energy: -37.982 flat angles C4'-P-C4' energy: -59.936 flat angles P-C4'-P energy: -36.402 tors. eta vs tors. theta energy: -45.371 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -757.892447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.892447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.492447 (E_RNA) where: Base-Base interactions energy: -414.026 where: short stacking energy: -168.509 Base-Backbone interact. energy: -1.576 local terms energy: -210.890484 where: bonds (distance) C4'-P energy: -44.682 bonds (distance) P-C4' energy: -42.039 flat angles C4'-P-C4' energy: -57.951 flat angles P-C4'-P energy: -28.239 tors. eta vs tors. theta energy: -37.980 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -694.081129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.081129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.281129 (E_RNA) where: Base-Base interactions energy: -383.139 where: short stacking energy: -167.283 Base-Backbone interact. energy: 0.690 local terms energy: -192.831514 where: bonds (distance) C4'-P energy: -44.150 bonds (distance) P-C4' energy: -45.061 flat angles C4'-P-C4' energy: -48.099 flat angles P-C4'-P energy: -24.209 tors. eta vs tors. theta energy: -31.313 Dist. restrs. and SS energy: -118.800 (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: 61 Temperature: 0.900000 Total energy: -1051.732097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.732097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.932097 (E_RNA) where: Base-Base interactions energy: -624.954 where: short stacking energy: -249.906 Base-Backbone interact. energy: -1.727 local terms energy: -288.250331 where: bonds (distance) C4'-P energy: -54.286 bonds (distance) P-C4' energy: -56.125 flat angles C4'-P-C4' energy: -64.263 flat angles P-C4'-P energy: -43.605 tors. eta vs tors. theta energy: -69.971 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -1056.570031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.570031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.370031 (E_RNA) where: Base-Base interactions energy: -631.380 where: short stacking energy: -239.363 Base-Backbone interact. energy: 0.005 local terms energy: -291.995116 where: bonds (distance) C4'-P energy: -58.859 bonds (distance) P-C4' energy: -50.608 flat angles C4'-P-C4' energy: -59.522 flat angles P-C4'-P energy: -45.228 tors. eta vs tors. theta energy: -77.778 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -972.998277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.998277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.198277 (E_RNA) where: Base-Base interactions energy: -566.400 where: short stacking energy: -231.416 Base-Backbone interact. energy: -0.503 local terms energy: -269.295674 where: bonds (distance) C4'-P energy: -55.280 bonds (distance) P-C4' energy: -53.410 flat angles C4'-P-C4' energy: -56.784 flat angles P-C4'-P energy: -42.166 tors. eta vs tors. theta energy: -61.656 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -918.775743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.775743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.575743 (E_RNA) where: Base-Base interactions energy: -528.498 where: short stacking energy: -232.435 Base-Backbone interact. energy: -1.221 local terms energy: -255.857497 where: bonds (distance) C4'-P energy: -58.662 bonds (distance) P-C4' energy: -49.373 flat angles C4'-P-C4' energy: -50.471 flat angles P-C4'-P energy: -37.943 tors. eta vs tors. theta energy: -59.408 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -943.659328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.659328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.659328 (E_RNA) where: Base-Base interactions energy: -539.342 where: short stacking energy: -227.087 Base-Backbone interact. energy: -0.326 local terms energy: -268.990854 where: bonds (distance) C4'-P energy: -48.285 bonds (distance) P-C4' energy: -65.454 flat angles C4'-P-C4' energy: -53.745 flat angles P-C4'-P energy: -36.441 tors. eta vs tors. theta energy: -65.066 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -884.336471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.336471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.336471 (E_RNA) where: Base-Base interactions energy: -496.609 where: short stacking energy: -219.585 Base-Backbone interact. energy: -2.818 local terms energy: -249.909802 where: bonds (distance) C4'-P energy: -45.103 bonds (distance) P-C4' energy: -53.348 flat angles C4'-P-C4' energy: -57.685 flat angles P-C4'-P energy: -39.091 tors. eta vs tors. theta energy: -54.684 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -802.560285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.560285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.760285 (E_RNA) where: Base-Base interactions energy: -453.664 where: short stacking energy: -194.373 Base-Backbone interact. energy: 4.728 local terms energy: -216.824007 where: bonds (distance) C4'-P energy: -52.626 bonds (distance) P-C4' energy: -35.732 flat angles C4'-P-C4' energy: -45.251 flat angles P-C4'-P energy: -38.360 tors. eta vs tors. theta energy: -44.855 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -753.964527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.964527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.364527 (E_RNA) where: Base-Base interactions energy: -404.985 where: short stacking energy: -171.363 Base-Backbone interact. energy: 0.233 local terms energy: -219.612647 where: bonds (distance) C4'-P energy: -49.220 bonds (distance) P-C4' energy: -48.858 flat angles C4'-P-C4' energy: -53.768 flat angles P-C4'-P energy: -29.163 tors. eta vs tors. theta energy: -38.605 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -734.105084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.105084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.705084 (E_RNA) where: Base-Base interactions energy: -397.986 where: short stacking energy: -165.384 Base-Backbone interact. energy: -0.621 local terms energy: -204.097696 where: bonds (distance) C4'-P energy: -37.948 bonds (distance) P-C4' energy: -47.079 flat angles C4'-P-C4' energy: -49.420 flat angles P-C4'-P energy: -32.845 tors. eta vs tors. theta energy: -36.807 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -706.858618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.858618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.258618 (E_RNA) where: Base-Base interactions energy: -376.569 where: short stacking energy: -155.151 Base-Backbone interact. energy: 1.626 local terms energy: -202.315693 where: bonds (distance) C4'-P energy: -40.266 bonds (distance) P-C4' energy: -47.621 flat angles C4'-P-C4' energy: -49.511 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -43.680 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -1061.607176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.607176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.607176 (E_RNA) where: Base-Base interactions energy: -649.301 where: short stacking energy: -259.483 Base-Backbone interact. energy: -0.665 local terms energy: -276.641035 where: bonds (distance) C4'-P energy: -48.790 bonds (distance) P-C4' energy: -54.865 flat angles C4'-P-C4' energy: -61.292 flat angles P-C4'-P energy: -39.282 tors. eta vs tors. theta energy: -72.411 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -1037.809462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.809462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.009462 (E_RNA) where: Base-Base interactions energy: -596.859 where: short stacking energy: -267.506 Base-Backbone interact. energy: -2.371 local terms energy: -301.779617 where: bonds (distance) C4'-P energy: -50.140 bonds (distance) P-C4' energy: -55.381 flat angles C4'-P-C4' energy: -68.334 flat angles P-C4'-P energy: -46.605 tors. eta vs tors. theta energy: -81.320 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -997.857445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.857445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.857445 (E_RNA) where: Base-Base interactions energy: -580.915 where: short stacking energy: -249.788 Base-Backbone interact. energy: 0.475 local terms energy: -282.416732 where: bonds (distance) C4'-P energy: -64.076 bonds (distance) P-C4' energy: -60.886 flat angles C4'-P-C4' energy: -54.498 flat angles P-C4'-P energy: -33.641 tors. eta vs tors. theta energy: -69.315 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -922.270123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.270123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.470123 (E_RNA) where: Base-Base interactions energy: -531.486 where: short stacking energy: -232.105 Base-Backbone interact. energy: -1.126 local terms energy: -252.858676 where: bonds (distance) C4'-P energy: -49.237 bonds (distance) P-C4' energy: -49.676 flat angles C4'-P-C4' energy: -60.186 flat angles P-C4'-P energy: -35.636 tors. eta vs tors. theta energy: -58.123 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -933.065568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.065568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.265568 (E_RNA) where: Base-Base interactions energy: -544.372 where: short stacking energy: -232.389 Base-Backbone interact. energy: -0.715 local terms energy: -251.177716 where: bonds (distance) C4'-P energy: -54.571 bonds (distance) P-C4' energy: -46.901 flat angles C4'-P-C4' energy: -60.098 flat angles P-C4'-P energy: -33.528 tors. eta vs tors. theta energy: -56.081 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -871.156819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.156819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.156819 (E_RNA) where: Base-Base interactions energy: -496.324 where: short stacking energy: -210.372 Base-Backbone interact. energy: 0.646 local terms energy: -240.479057 where: bonds (distance) C4'-P energy: -48.437 bonds (distance) P-C4' energy: -49.847 flat angles C4'-P-C4' energy: -56.101 flat angles P-C4'-P energy: -33.752 tors. eta vs tors. theta energy: -52.342 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -871.538299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.538299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.538299 (E_RNA) where: Base-Base interactions energy: -494.812 where: short stacking energy: -207.508 Base-Backbone interact. energy: -1.462 local terms energy: -240.264684 where: bonds (distance) C4'-P energy: -48.647 bonds (distance) P-C4' energy: -54.778 flat angles C4'-P-C4' energy: -56.963 flat angles P-C4'-P energy: -27.971 tors. eta vs tors. theta energy: -51.906 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -726.086909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.086909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.686909 (E_RNA) where: Base-Base interactions energy: -407.291 where: short stacking energy: -171.319 Base-Backbone interact. energy: -2.016 local terms energy: -194.380051 where: bonds (distance) C4'-P energy: -31.466 bonds (distance) P-C4' energy: -46.493 flat angles C4'-P-C4' energy: -47.696 flat angles P-C4'-P energy: -31.784 tors. eta vs tors. theta energy: -36.940 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: 9, replica: 2 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -755.852261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.852261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.652261 (E_RNA) where: Base-Base interactions energy: -427.953 where: short stacking energy: -183.948 Base-Backbone interact. energy: 1.985 local terms energy: -196.684842 where: bonds (distance) C4'-P energy: -38.413 bonds (distance) P-C4' energy: -34.543 flat angles C4'-P-C4' energy: -45.538 flat angles P-C4'-P energy: -31.334 tors. eta vs tors. theta energy: -46.857 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -694.081773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.081773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.681773 (E_RNA) where: Base-Base interactions energy: -378.737 where: short stacking energy: -169.898 Base-Backbone interact. energy: -1.549 local terms energy: -200.395493 where: bonds (distance) C4'-P energy: -37.619 bonds (distance) P-C4' energy: -41.595 flat angles C4'-P-C4' energy: -46.488 flat angles P-C4'-P energy: -35.326 tors. eta vs tors. theta energy: -39.366 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: 5 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -1089.319080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.319080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.519080 (E_RNA) where: Base-Base interactions energy: -660.332 where: short stacking energy: -266.781 Base-Backbone interact. energy: -1.610 local terms energy: -290.576821 where: bonds (distance) C4'-P energy: -58.497 bonds (distance) P-C4' energy: -50.383 flat angles C4'-P-C4' energy: -61.191 flat angles P-C4'-P energy: -40.938 tors. eta vs tors. theta energy: -79.568 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -1033.672233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.672233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.872233 (E_RNA) where: Base-Base interactions energy: -608.883 where: short stacking energy: -249.420 Base-Backbone interact. energy: -0.327 local terms energy: -287.662149 where: bonds (distance) C4'-P energy: -53.063 bonds (distance) P-C4' energy: -55.600 flat angles C4'-P-C4' energy: -61.206 flat angles P-C4'-P energy: -43.636 tors. eta vs tors. theta energy: -74.158 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -1000.168669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.168669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.368669 (E_RNA) where: Base-Base interactions energy: -579.477 where: short stacking energy: -253.134 Base-Backbone interact. energy: -1.042 local terms energy: -282.849309 where: bonds (distance) C4'-P energy: -60.169 bonds (distance) P-C4' energy: -43.640 flat angles C4'-P-C4' energy: -61.678 flat angles P-C4'-P energy: -44.421 tors. eta vs tors. theta energy: -72.942 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -928.255434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.255434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.255434 (E_RNA) where: Base-Base interactions energy: -527.525 where: short stacking energy: -228.301 Base-Backbone interact. energy: -0.772 local terms energy: -264.957896 where: bonds (distance) C4'-P energy: -56.583 bonds (distance) P-C4' energy: -53.100 flat angles C4'-P-C4' energy: -58.178 flat angles P-C4'-P energy: -35.677 tors. eta vs tors. theta energy: -61.420 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -915.260129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.260129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.860129 (E_RNA) where: Base-Base interactions energy: -516.157 where: short stacking energy: -218.482 Base-Backbone interact. energy: -0.805 local terms energy: -266.898662 where: bonds (distance) C4'-P energy: -55.863 bonds (distance) P-C4' energy: -61.217 flat angles C4'-P-C4' energy: -60.801 flat angles P-C4'-P energy: -35.802 tors. eta vs tors. theta energy: -53.216 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -866.302561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.302561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.302561 (E_RNA) where: Base-Base interactions energy: -483.799 where: short stacking energy: -215.692 Base-Backbone interact. energy: 1.094 local terms energy: -248.597418 where: bonds (distance) C4'-P energy: -53.766 bonds (distance) P-C4' energy: -56.733 flat angles C4'-P-C4' energy: -55.014 flat angles P-C4'-P energy: -27.461 tors. eta vs tors. theta energy: -55.623 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -827.792350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.792350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.992350 (E_RNA) where: Base-Base interactions energy: -471.239 where: short stacking energy: -198.612 Base-Backbone interact. energy: -0.958 local terms energy: -218.795123 where: bonds (distance) C4'-P energy: -46.388 bonds (distance) P-C4' energy: -29.853 flat angles C4'-P-C4' energy: -64.936 flat angles P-C4'-P energy: -20.364 tors. eta vs tors. theta energy: -57.255 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -784.768490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.768490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.568490 (E_RNA) where: Base-Base interactions energy: -430.609 where: short stacking energy: -180.218 Base-Backbone interact. energy: -1.296 local terms energy: -219.663873 where: bonds (distance) C4'-P energy: -43.177 bonds (distance) P-C4' energy: -52.112 flat angles C4'-P-C4' energy: -53.333 flat angles P-C4'-P energy: -26.514 tors. eta vs tors. theta energy: -44.528 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -707.909145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.909145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.709145 (E_RNA) where: Base-Base interactions energy: -393.817 where: short stacking energy: -179.349 Base-Backbone interact. energy: -1.525 local terms energy: -188.367407 where: bonds (distance) C4'-P energy: -43.165 bonds (distance) P-C4' energy: -42.180 flat angles C4'-P-C4' energy: -55.029 flat angles P-C4'-P energy: -14.198 tors. eta vs tors. theta energy: -33.795 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -700.035883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.035883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.035883 (E_RNA) where: Base-Base interactions energy: -379.324 where: short stacking energy: -159.538 Base-Backbone interact. energy: -1.008 local terms energy: -193.703283 where: bonds (distance) C4'-P energy: -31.823 bonds (distance) P-C4' energy: -48.555 flat angles C4'-P-C4' energy: -56.477 flat angles P-C4'-P energy: -27.160 tors. eta vs tors. theta energy: -29.688 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -1081.215010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.215010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.415010 (E_RNA) where: Base-Base interactions energy: -648.052 where: short stacking energy: -254.841 Base-Backbone interact. energy: -2.236 local terms energy: -294.126764 where: bonds (distance) C4'-P energy: -48.418 bonds (distance) P-C4' energy: -62.898 flat angles C4'-P-C4' energy: -63.292 flat angles P-C4'-P energy: -42.059 tors. eta vs tors. theta energy: -77.459 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -1034.461774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.461774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.461774 (E_RNA) where: Base-Base interactions energy: -609.752 where: short stacking energy: -248.442 Base-Backbone interact. energy: -0.049 local terms energy: -289.661254 where: bonds (distance) C4'-P energy: -56.967 bonds (distance) P-C4' energy: -56.642 flat angles C4'-P-C4' energy: -59.368 flat angles P-C4'-P energy: -45.523 tors. eta vs tors. theta energy: -71.162 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -992.938549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.938549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.138549 (E_RNA) where: Base-Base interactions energy: -586.929 where: short stacking energy: -244.735 Base-Backbone interact. energy: 0.982 local terms energy: -270.191728 where: bonds (distance) C4'-P energy: -59.796 bonds (distance) P-C4' energy: -48.862 flat angles C4'-P-C4' energy: -47.709 flat angles P-C4'-P energy: -39.780 tors. eta vs tors. theta energy: -74.045 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -972.613442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.613442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.813442 (E_RNA) where: Base-Base interactions energy: -550.668 where: short stacking energy: -240.079 Base-Backbone interact. energy: -0.099 local terms energy: -285.047088 where: bonds (distance) C4'-P energy: -57.458 bonds (distance) P-C4' energy: -56.735 flat angles C4'-P-C4' energy: -66.273 flat angles P-C4'-P energy: -34.819 tors. eta vs tors. theta energy: -69.762 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -951.681540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.681540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.881540 (E_RNA) where: Base-Base interactions energy: -579.808 where: short stacking energy: -240.410 Base-Backbone interact. energy: -0.909 local terms energy: -234.164929 where: bonds (distance) C4'-P energy: -48.667 bonds (distance) P-C4' energy: -56.306 flat angles C4'-P-C4' energy: -45.547 flat angles P-C4'-P energy: -22.096 tors. eta vs tors. theta energy: -61.548 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -880.076174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.076174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.076174 (E_RNA) where: Base-Base interactions energy: -496.406 where: short stacking energy: -238.558 Base-Backbone interact. energy: -0.830 local terms energy: -247.840211 where: bonds (distance) C4'-P energy: -49.535 bonds (distance) P-C4' energy: -52.616 flat angles C4'-P-C4' energy: -49.330 flat angles P-C4'-P energy: -36.998 tors. eta vs tors. theta energy: -59.361 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -850.583100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.583100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.183100 (E_RNA) where: Base-Base interactions energy: -475.919 where: short stacking energy: -211.884 Base-Backbone interact. energy: -0.949 local terms energy: -242.315824 where: bonds (distance) C4'-P energy: -35.305 bonds (distance) P-C4' energy: -55.494 flat angles C4'-P-C4' energy: -53.941 flat angles P-C4'-P energy: -32.024 tors. eta vs tors. theta energy: -65.552 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -787.768693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.768693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.568693 (E_RNA) where: Base-Base interactions energy: -433.786 where: short stacking energy: -182.070 Base-Backbone interact. energy: -0.921 local terms energy: -219.861564 where: bonds (distance) C4'-P energy: -49.173 bonds (distance) P-C4' energy: -38.714 flat angles C4'-P-C4' energy: -56.944 flat angles P-C4'-P energy: -35.777 tors. eta vs tors. theta energy: -39.254 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -736.597751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.597751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.597751 (E_RNA) where: Base-Base interactions energy: -401.945 where: short stacking energy: -171.059 Base-Backbone interact. energy: 3.794 local terms energy: -203.446348 where: bonds (distance) C4'-P energy: -37.537 bonds (distance) P-C4' energy: -44.031 flat angles C4'-P-C4' energy: -52.361 flat angles P-C4'-P energy: -31.915 tors. eta vs tors. theta energy: -37.602 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -691.049884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.049884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.249884 (E_RNA) where: Base-Base interactions energy: -385.605 where: short stacking energy: -175.572 Base-Backbone interact. energy: 1.670 local terms energy: -188.314665 where: bonds (distance) C4'-P energy: -46.479 bonds (distance) P-C4' energy: -38.641 flat angles C4'-P-C4' energy: -46.014 flat angles P-C4'-P energy: -29.206 tors. eta vs tors. theta energy: -27.975 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: 1, replica: 5 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -1063.009682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.009682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.209682 (E_RNA) where: Base-Base interactions energy: -632.034 where: short stacking energy: -253.667 Base-Backbone interact. energy: -1.082 local terms energy: -293.093636 where: bonds (distance) C4'-P energy: -58.259 bonds (distance) P-C4' energy: -62.758 flat angles C4'-P-C4' energy: -64.393 flat angles P-C4'-P energy: -39.372 tors. eta vs tors. theta energy: -68.312 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -1028.749179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.749179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.549179 (E_RNA) where: Base-Base interactions energy: -608.109 where: short stacking energy: -254.652 Base-Backbone interact. energy: -1.253 local terms energy: -286.187524 where: bonds (distance) C4'-P energy: -54.789 bonds (distance) P-C4' energy: -54.676 flat angles C4'-P-C4' energy: -64.448 flat angles P-C4'-P energy: -35.712 tors. eta vs tors. theta energy: -76.562 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -978.857199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.857199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.857199 (E_RNA) where: Base-Base interactions energy: -568.614 where: short stacking energy: -265.303 Base-Backbone interact. energy: -0.376 local terms energy: -274.867806 where: bonds (distance) C4'-P energy: -43.299 bonds (distance) P-C4' energy: -64.657 flat angles C4'-P-C4' energy: -61.316 flat angles P-C4'-P energy: -33.528 tors. eta vs tors. theta energy: -72.068 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -955.694266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.694266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.294266 (E_RNA) where: Base-Base interactions energy: -549.440 where: short stacking energy: -242.492 Base-Backbone interact. energy: -0.113 local terms energy: -274.741395 where: bonds (distance) C4'-P energy: -55.640 bonds (distance) P-C4' energy: -53.210 flat angles C4'-P-C4' energy: -58.337 flat angles P-C4'-P energy: -42.563 tors. eta vs tors. theta energy: -64.991 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -894.786093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.786093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.586093 (E_RNA) where: Base-Base interactions energy: -526.043 where: short stacking energy: -223.071 Base-Backbone interact. energy: 0.883 local terms energy: -236.426221 where: bonds (distance) C4'-P energy: -49.991 bonds (distance) P-C4' energy: -44.461 flat angles C4'-P-C4' energy: -42.576 flat angles P-C4'-P energy: -38.086 tors. eta vs tors. theta energy: -61.312 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -847.970517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.970517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.170517 (E_RNA) where: Base-Base interactions energy: -465.106 where: short stacking energy: -199.660 Base-Backbone interact. energy: -0.879 local terms energy: -245.185831 where: bonds (distance) C4'-P energy: -54.218 bonds (distance) P-C4' energy: -47.465 flat angles C4'-P-C4' energy: -51.121 flat angles P-C4'-P energy: -36.836 tors. eta vs tors. theta energy: -55.545 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -817.384530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.384530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.384530 (E_RNA) where: Base-Base interactions energy: -442.215 where: short stacking energy: -192.005 Base-Backbone interact. energy: -0.752 local terms energy: -239.417110 where: bonds (distance) C4'-P energy: -48.913 bonds (distance) P-C4' energy: -50.302 flat angles C4'-P-C4' energy: -58.753 flat angles P-C4'-P energy: -27.504 tors. eta vs tors. theta energy: -53.945 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -806.188186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.188186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.988186 (E_RNA) where: Base-Base interactions energy: -432.836 where: short stacking energy: -179.046 Base-Backbone interact. energy: -0.570 local terms energy: -239.582693 where: bonds (distance) C4'-P energy: -59.759 bonds (distance) P-C4' energy: -46.028 flat angles C4'-P-C4' energy: -55.065 flat angles P-C4'-P energy: -33.841 tors. eta vs tors. theta energy: -44.890 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -718.690148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.690148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.690148 (E_RNA) where: Base-Base interactions energy: -392.873 where: short stacking energy: -178.063 Base-Backbone interact. energy: 0.443 local terms energy: -200.260021 where: bonds (distance) C4'-P energy: -51.561 bonds (distance) P-C4' energy: -33.388 flat angles C4'-P-C4' energy: -51.080 flat angles P-C4'-P energy: -31.897 tors. eta vs tors. theta energy: -32.334 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -660.687925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.687925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.287925 (E_RNA) where: Base-Base interactions energy: -366.504 where: short stacking energy: -141.593 Base-Backbone interact. energy: -0.291 local terms energy: -171.492968 where: bonds (distance) C4'-P energy: -43.134 bonds (distance) P-C4' energy: -40.300 flat angles C4'-P-C4' energy: -42.639 flat angles P-C4'-P energy: -20.868 tors. eta vs tors. theta energy: -24.552 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: 1, replica: 10 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -1024.999069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.999069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.999069 (E_RNA) where: Base-Base interactions energy: -599.930 where: short stacking energy: -244.698 Base-Backbone interact. energy: -0.779 local terms energy: -289.290469 where: bonds (distance) C4'-P energy: -57.017 bonds (distance) P-C4' energy: -53.213 flat angles C4'-P-C4' energy: -70.327 flat angles P-C4'-P energy: -39.603 tors. eta vs tors. theta energy: -69.131 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -1035.876417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.876417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.076417 (E_RNA) where: Base-Base interactions energy: -622.166 where: short stacking energy: -242.934 Base-Backbone interact. energy: -0.753 local terms energy: -276.157731 where: bonds (distance) C4'-P energy: -52.702 bonds (distance) P-C4' energy: -53.444 flat angles C4'-P-C4' energy: -61.929 flat angles P-C4'-P energy: -39.390 tors. eta vs tors. theta energy: -68.693 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -964.848178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.848178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.048178 (E_RNA) where: Base-Base interactions energy: -554.857 where: short stacking energy: -244.446 Base-Backbone interact. energy: 0.710 local terms energy: -273.900698 where: bonds (distance) C4'-P energy: -44.788 bonds (distance) P-C4' energy: -55.518 flat angles C4'-P-C4' energy: -59.167 flat angles P-C4'-P energy: -42.008 tors. eta vs tors. theta energy: -72.420 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -933.547220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.547220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.347220 (E_RNA) where: Base-Base interactions energy: -539.841 where: short stacking energy: -221.069 Base-Backbone interact. energy: -0.361 local terms energy: -260.144623 where: bonds (distance) C4'-P energy: -39.535 bonds (distance) P-C4' energy: -49.313 flat angles C4'-P-C4' energy: -64.982 flat angles P-C4'-P energy: -44.868 tors. eta vs tors. theta energy: -61.447 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -935.325635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.325635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.925635 (E_RNA) where: Base-Base interactions energy: -550.020 where: short stacking energy: -245.400 Base-Backbone interact. energy: 0.944 local terms energy: -254.849817 where: bonds (distance) C4'-P energy: -45.327 bonds (distance) P-C4' energy: -43.266 flat angles C4'-P-C4' energy: -59.979 flat angles P-C4'-P energy: -38.472 tors. eta vs tors. theta energy: -67.805 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -886.251320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.251320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.451320 (E_RNA) where: Base-Base interactions energy: -486.242 where: short stacking energy: -225.126 Base-Backbone interact. energy: -2.559 local terms energy: -269.649766 where: bonds (distance) C4'-P energy: -53.684 bonds (distance) P-C4' energy: -59.536 flat angles C4'-P-C4' energy: -56.534 flat angles P-C4'-P energy: -38.279 tors. eta vs tors. theta energy: -61.616 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -828.646952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.646952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.446952 (E_RNA) where: Base-Base interactions energy: -458.406 where: short stacking energy: -191.114 Base-Backbone interact. energy: 1.085 local terms energy: -238.125370 where: bonds (distance) C4'-P energy: -56.871 bonds (distance) P-C4' energy: -47.201 flat angles C4'-P-C4' energy: -49.304 flat angles P-C4'-P energy: -36.819 tors. eta vs tors. theta energy: -47.931 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -804.359693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.359693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.359693 (E_RNA) where: Base-Base interactions energy: -458.607 where: short stacking energy: -180.661 Base-Backbone interact. energy: 1.742 local terms energy: -212.494209 where: bonds (distance) C4'-P energy: -52.484 bonds (distance) P-C4' energy: -50.338 flat angles C4'-P-C4' energy: -41.763 flat angles P-C4'-P energy: -26.116 tors. eta vs tors. theta energy: -41.793 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -712.918669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.918669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.318669 (E_RNA) where: Base-Base interactions energy: -400.475 where: short stacking energy: -164.633 Base-Backbone interact. energy: 5.492 local terms energy: -188.335560 where: bonds (distance) C4'-P energy: -45.538 bonds (distance) P-C4' energy: -30.869 flat angles C4'-P-C4' energy: -39.575 flat angles P-C4'-P energy: -40.119 tors. eta vs tors. theta energy: -32.235 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -697.839170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.839170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.239170 (E_RNA) where: Base-Base interactions energy: -392.530 where: short stacking energy: -163.484 Base-Backbone interact. energy: -2.392 local terms energy: -182.316874 where: bonds (distance) C4'-P energy: -44.135 bonds (distance) P-C4' energy: -34.100 flat angles C4'-P-C4' energy: -44.107 flat angles P-C4'-P energy: -29.312 tors. eta vs tors. theta energy: -30.663 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: 1, replica: 10 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -1040.693916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.693916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.893916 (E_RNA) where: Base-Base interactions energy: -620.653 where: short stacking energy: -234.567 Base-Backbone interact. energy: -2.549 local terms energy: -280.692144 where: bonds (distance) C4'-P energy: -48.594 bonds (distance) P-C4' energy: -59.774 flat angles C4'-P-C4' energy: -59.404 flat angles P-C4'-P energy: -40.143 tors. eta vs tors. theta energy: -72.777 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -1041.487755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.487755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.087755 (E_RNA) where: Base-Base interactions energy: -622.076 where: short stacking energy: -240.116 Base-Backbone interact. energy: -1.072 local terms energy: -286.939473 where: bonds (distance) C4'-P energy: -56.592 bonds (distance) P-C4' energy: -60.671 flat angles C4'-P-C4' energy: -59.056 flat angles P-C4'-P energy: -42.913 tors. eta vs tors. theta energy: -67.707 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -968.666692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.666692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.466692 (E_RNA) where: Base-Base interactions energy: -573.994 where: short stacking energy: -241.677 Base-Backbone interact. energy: -0.548 local terms energy: -260.924805 where: bonds (distance) C4'-P energy: -51.456 bonds (distance) P-C4' energy: -52.274 flat angles C4'-P-C4' energy: -55.708 flat angles P-C4'-P energy: -35.610 tors. eta vs tors. theta energy: -65.877 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -950.290006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.290006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.290006 (E_RNA) where: Base-Base interactions energy: -559.719 where: short stacking energy: -252.729 Base-Backbone interact. energy: -0.768 local terms energy: -254.803590 where: bonds (distance) C4'-P energy: -53.973 bonds (distance) P-C4' energy: -43.130 flat angles C4'-P-C4' energy: -47.859 flat angles P-C4'-P energy: -44.609 tors. eta vs tors. theta energy: -65.232 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -945.689769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.689769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.289769 (E_RNA) where: Base-Base interactions energy: -561.762 where: short stacking energy: -228.444 Base-Backbone interact. energy: 0.486 local terms energy: -253.013057 where: bonds (distance) C4'-P energy: -53.732 bonds (distance) P-C4' energy: -45.751 flat angles C4'-P-C4' energy: -54.076 flat angles P-C4'-P energy: -35.508 tors. eta vs tors. theta energy: -63.945 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -859.199066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.199066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.399066 (E_RNA) where: Base-Base interactions energy: -480.163 where: short stacking energy: -214.734 Base-Backbone interact. energy: -1.064 local terms energy: -241.171641 where: bonds (distance) C4'-P energy: -48.827 bonds (distance) P-C4' energy: -54.177 flat angles C4'-P-C4' energy: -48.646 flat angles P-C4'-P energy: -29.317 tors. eta vs tors. theta energy: -60.205 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -866.720230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.720230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.720230 (E_RNA) where: Base-Base interactions energy: -491.703 where: short stacking energy: -214.523 Base-Backbone interact. energy: -0.191 local terms energy: -239.826132 where: bonds (distance) C4'-P energy: -44.743 bonds (distance) P-C4' energy: -53.115 flat angles C4'-P-C4' energy: -57.220 flat angles P-C4'-P energy: -30.767 tors. eta vs tors. theta energy: -53.982 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -803.419499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.419499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.819499 (E_RNA) where: Base-Base interactions energy: -451.243 where: short stacking energy: -178.396 Base-Backbone interact. energy: -1.982 local terms energy: -220.594731 where: bonds (distance) C4'-P energy: -49.399 bonds (distance) P-C4' energy: -40.498 flat angles C4'-P-C4' energy: -44.202 flat angles P-C4'-P energy: -38.387 tors. eta vs tors. theta energy: -48.109 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -705.201872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.201872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.201872 (E_RNA) where: Base-Base interactions energy: -366.071 where: short stacking energy: -148.841 Base-Backbone interact. energy: 0.134 local terms energy: -213.265001 where: bonds (distance) C4'-P energy: -48.049 bonds (distance) P-C4' energy: -60.383 flat angles C4'-P-C4' energy: -42.623 flat angles P-C4'-P energy: -41.704 tors. eta vs tors. theta energy: -20.507 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -715.234871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.234871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.234871 (E_RNA) where: Base-Base interactions energy: -387.929 where: short stacking energy: -156.667 Base-Backbone interact. energy: -0.355 local terms energy: -191.951286 where: bonds (distance) C4'-P energy: -37.884 bonds (distance) P-C4' energy: -38.646 flat angles C4'-P-C4' energy: -46.275 flat angles P-C4'-P energy: -29.749 tors. eta vs tors. theta energy: -39.398 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -1071.640920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.640920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.640920 (E_RNA) where: Base-Base interactions energy: -629.339 where: short stacking energy: -263.416 Base-Backbone interact. energy: -1.397 local terms energy: -305.904890 where: bonds (distance) C4'-P energy: -57.648 bonds (distance) P-C4' energy: -60.471 flat angles C4'-P-C4' energy: -66.075 flat angles P-C4'-P energy: -46.844 tors. eta vs tors. theta energy: -74.866 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -1023.901669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.901669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.901669 (E_RNA) where: Base-Base interactions energy: -598.712 where: short stacking energy: -233.717 Base-Backbone interact. energy: -0.079 local terms energy: -290.110003 where: bonds (distance) C4'-P energy: -53.696 bonds (distance) P-C4' energy: -55.565 flat angles C4'-P-C4' energy: -61.947 flat angles P-C4'-P energy: -40.355 tors. eta vs tors. theta energy: -78.547 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -964.981690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.981690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.981690 (E_RNA) where: Base-Base interactions energy: -564.853 where: short stacking energy: -240.577 Base-Backbone interact. energy: -1.222 local terms energy: -263.905864 where: bonds (distance) C4'-P energy: -46.855 bonds (distance) P-C4' energy: -51.773 flat angles C4'-P-C4' energy: -60.015 flat angles P-C4'-P energy: -41.301 tors. eta vs tors. theta energy: -63.961 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -971.107236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.107236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.107236 (E_RNA) where: Base-Base interactions energy: -570.669 where: short stacking energy: -241.080 Base-Backbone interact. energy: 1.903 local terms energy: -267.341391 where: bonds (distance) C4'-P energy: -51.867 bonds (distance) P-C4' energy: -55.017 flat angles C4'-P-C4' energy: -52.302 flat angles P-C4'-P energy: -36.263 tors. eta vs tors. theta energy: -71.893 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -932.583237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.583237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.583237 (E_RNA) where: Base-Base interactions energy: -534.096 where: short stacking energy: -235.558 Base-Backbone interact. energy: -2.204 local terms energy: -261.282897 where: bonds (distance) C4'-P energy: -44.682 bonds (distance) P-C4' energy: -48.370 flat angles C4'-P-C4' energy: -57.824 flat angles P-C4'-P energy: -33.401 tors. eta vs tors. theta energy: -77.006 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -895.885355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.885355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.485355 (E_RNA) where: Base-Base interactions energy: -499.662 where: short stacking energy: -209.502 Base-Backbone interact. energy: -0.656 local terms energy: -264.167722 where: bonds (distance) C4'-P energy: -52.020 bonds (distance) P-C4' energy: -59.902 flat angles C4'-P-C4' energy: -60.457 flat angles P-C4'-P energy: -38.738 tors. eta vs tors. theta energy: -53.052 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -847.428996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.428996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.228996 (E_RNA) where: Base-Base interactions energy: -493.266 where: short stacking energy: -212.584 Base-Backbone interact. energy: -0.585 local terms energy: -220.378454 where: bonds (distance) C4'-P energy: -48.151 bonds (distance) P-C4' energy: -41.217 flat angles C4'-P-C4' energy: -42.618 flat angles P-C4'-P energy: -33.255 tors. eta vs tors. theta energy: -55.138 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -798.680821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.680821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.680821 (E_RNA) where: Base-Base interactions energy: -459.357 where: short stacking energy: -188.369 Base-Backbone interact. energy: 0.040 local terms energy: -204.364351 where: bonds (distance) C4'-P energy: -31.625 bonds (distance) P-C4' energy: -46.065 flat angles C4'-P-C4' energy: -51.016 flat angles P-C4'-P energy: -30.401 tors. eta vs tors. theta energy: -45.257 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -681.054965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.054965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.654965 (E_RNA) where: Base-Base interactions energy: -383.479 where: short stacking energy: -167.482 Base-Backbone interact. energy: 1.890 local terms energy: -177.066599 where: bonds (distance) C4'-P energy: -40.072 bonds (distance) P-C4' energy: -40.255 flat angles C4'-P-C4' energy: -40.422 flat angles P-C4'-P energy: -30.639 tors. eta vs tors. theta energy: -25.679 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: 10, replica: 8 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -672.166665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.166665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.166665 (E_RNA) where: Base-Base interactions energy: -358.020 where: short stacking energy: -137.096 Base-Backbone interact. energy: -1.456 local terms energy: -186.690381 where: bonds (distance) C4'-P energy: -45.312 bonds (distance) P-C4' energy: -50.204 flat angles C4'-P-C4' energy: -49.609 flat angles P-C4'-P energy: -21.230 tors. eta vs tors. theta energy: -20.336 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -1049.488251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.488251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.688251 (E_RNA) where: Base-Base interactions energy: -633.487 where: short stacking energy: -248.238 Base-Backbone interact. energy: -1.690 local terms energy: -277.511415 where: bonds (distance) C4'-P energy: -50.603 bonds (distance) P-C4' energy: -49.927 flat angles C4'-P-C4' energy: -62.857 flat angles P-C4'-P energy: -41.505 tors. eta vs tors. theta energy: -72.620 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -1045.327167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.327167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.127167 (E_RNA) where: Base-Base interactions energy: -626.905 where: short stacking energy: -258.388 Base-Backbone interact. energy: -1.094 local terms energy: -284.128663 where: bonds (distance) C4'-P energy: -48.190 bonds (distance) P-C4' energy: -53.979 flat angles C4'-P-C4' energy: -62.707 flat angles P-C4'-P energy: -40.890 tors. eta vs tors. theta energy: -78.362 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -981.434552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.434552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.634552 (E_RNA) where: Base-Base interactions energy: -573.294 where: short stacking energy: -242.507 Base-Backbone interact. energy: 0.603 local terms energy: -271.943237 where: bonds (distance) C4'-P energy: -49.339 bonds (distance) P-C4' energy: -56.730 flat angles C4'-P-C4' energy: -56.152 flat angles P-C4'-P energy: -41.411 tors. eta vs tors. theta energy: -68.311 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -952.565975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.565975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.765975 (E_RNA) where: Base-Base interactions energy: -552.392 where: short stacking energy: -227.868 Base-Backbone interact. energy: -0.491 local terms energy: -262.883038 where: bonds (distance) C4'-P energy: -45.560 bonds (distance) P-C4' energy: -52.814 flat angles C4'-P-C4' energy: -48.953 flat angles P-C4'-P energy: -41.158 tors. eta vs tors. theta energy: -74.398 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -904.864706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.864706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.064706 (E_RNA) where: Base-Base interactions energy: -511.254 where: short stacking energy: -221.270 Base-Backbone interact. energy: 2.066 local terms energy: -258.876921 where: bonds (distance) C4'-P energy: -55.610 bonds (distance) P-C4' energy: -60.527 flat angles C4'-P-C4' energy: -51.327 flat angles P-C4'-P energy: -33.605 tors. eta vs tors. theta energy: -57.808 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -899.383933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.383933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.983933 (E_RNA) where: Base-Base interactions energy: -512.352 where: short stacking energy: -227.025 Base-Backbone interact. energy: 0.376 local terms energy: -256.007814 where: bonds (distance) C4'-P energy: -37.676 bonds (distance) P-C4' energy: -44.826 flat angles C4'-P-C4' energy: -62.991 flat angles P-C4'-P energy: -37.542 tors. eta vs tors. theta energy: -72.973 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -852.412120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.412120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.412120 (E_RNA) where: Base-Base interactions energy: -468.945 where: short stacking energy: -197.695 Base-Backbone interact. energy: -0.984 local terms energy: -247.482848 where: bonds (distance) C4'-P energy: -46.675 bonds (distance) P-C4' energy: -49.743 flat angles C4'-P-C4' energy: -60.510 flat angles P-C4'-P energy: -37.733 tors. eta vs tors. theta energy: -52.822 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -780.862493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.862493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.862493 (E_RNA) where: Base-Base interactions energy: -425.275 where: short stacking energy: -172.872 Base-Backbone interact. energy: -0.089 local terms energy: -220.498403 where: bonds (distance) C4'-P energy: -49.371 bonds (distance) P-C4' energy: -51.068 flat angles C4'-P-C4' energy: -57.816 flat angles P-C4'-P energy: -33.753 tors. eta vs tors. theta energy: -28.491 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -699.071847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.071847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.071847 (E_RNA) where: Base-Base interactions energy: -364.501 where: short stacking energy: -147.964 Base-Backbone interact. energy: -1.235 local terms energy: -207.336655 where: bonds (distance) C4'-P energy: -56.590 bonds (distance) P-C4' energy: -41.711 flat angles C4'-P-C4' energy: -47.463 flat angles P-C4'-P energy: -31.538 tors. eta vs tors. theta energy: -30.034 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -649.817507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.817507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.017507 (E_RNA) where: Base-Base interactions energy: -334.301 where: short stacking energy: -136.534 Base-Backbone interact. energy: 4.068 local terms energy: -209.784508 where: bonds (distance) C4'-P energy: -45.651 bonds (distance) P-C4' energy: -49.751 flat angles C4'-P-C4' energy: -44.521 flat angles P-C4'-P energy: -38.739 tors. eta vs tors. theta energy: -31.122 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: 5 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -1072.054458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.054458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.054458 (E_RNA) where: Base-Base interactions energy: -650.839 where: short stacking energy: -252.008 Base-Backbone interact. energy: -1.372 local terms energy: -284.843814 where: bonds (distance) C4'-P energy: -51.304 bonds (distance) P-C4' energy: -47.847 flat angles C4'-P-C4' energy: -68.559 flat angles P-C4'-P energy: -43.985 tors. eta vs tors. theta energy: -73.149 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -1035.086382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.086382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.086382 (E_RNA) where: Base-Base interactions energy: -603.747 where: short stacking energy: -242.841 Base-Backbone interact. energy: 1.316 local terms energy: -297.655375 where: bonds (distance) C4'-P energy: -60.110 bonds (distance) P-C4' energy: -58.292 flat angles C4'-P-C4' energy: -65.815 flat angles P-C4'-P energy: -38.495 tors. eta vs tors. theta energy: -74.944 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -1005.735692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.735692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.735692 (E_RNA) where: Base-Base interactions energy: -577.024 where: short stacking energy: -242.938 Base-Backbone interact. energy: -0.570 local terms energy: -293.141893 where: bonds (distance) C4'-P energy: -56.330 bonds (distance) P-C4' energy: -52.283 flat angles C4'-P-C4' energy: -60.312 flat angles P-C4'-P energy: -43.282 tors. eta vs tors. theta energy: -80.935 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -968.728322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.728322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.728322 (E_RNA) where: Base-Base interactions energy: -551.043 where: short stacking energy: -227.731 Base-Backbone interact. energy: -0.339 local terms energy: -282.346206 where: bonds (distance) C4'-P energy: -58.119 bonds (distance) P-C4' energy: -66.913 flat angles C4'-P-C4' energy: -59.144 flat angles P-C4'-P energy: -28.423 tors. eta vs tors. theta energy: -69.748 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -936.240899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.240899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.240899 (E_RNA) where: Base-Base interactions energy: -511.163 where: short stacking energy: -228.564 Base-Backbone interact. energy: 0.562 local terms energy: -290.639740 where: bonds (distance) C4'-P energy: -60.280 bonds (distance) P-C4' energy: -53.883 flat angles C4'-P-C4' energy: -60.310 flat angles P-C4'-P energy: -40.786 tors. eta vs tors. theta energy: -75.381 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -911.362702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.362702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.962702 (E_RNA) where: Base-Base interactions energy: -526.683 where: short stacking energy: -226.086 Base-Backbone interact. energy: -0.947 local terms energy: -252.332982 where: bonds (distance) C4'-P energy: -45.112 bonds (distance) P-C4' energy: -52.829 flat angles C4'-P-C4' energy: -54.166 flat angles P-C4'-P energy: -25.455 tors. eta vs tors. theta energy: -74.771 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -828.219379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.219379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.219379 (E_RNA) where: Base-Base interactions energy: -448.693 where: short stacking energy: -192.502 Base-Backbone interact. energy: -0.116 local terms energy: -244.410300 where: bonds (distance) C4'-P energy: -51.437 bonds (distance) P-C4' energy: -49.268 flat angles C4'-P-C4' energy: -56.405 flat angles P-C4'-P energy: -32.879 tors. eta vs tors. theta energy: -54.421 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -806.951547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.951547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.751547 (E_RNA) where: Base-Base interactions energy: -440.871 where: short stacking energy: -182.614 Base-Backbone interact. energy: -1.143 local terms energy: -231.737861 where: bonds (distance) C4'-P energy: -46.800 bonds (distance) P-C4' energy: -55.350 flat angles C4'-P-C4' energy: -48.578 flat angles P-C4'-P energy: -30.786 tors. eta vs tors. theta energy: -50.224 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -709.676968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.676968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.276968 (E_RNA) where: Base-Base interactions energy: -395.491 where: short stacking energy: -160.887 Base-Backbone interact. energy: -1.126 local terms energy: -190.660132 where: bonds (distance) C4'-P energy: -51.060 bonds (distance) P-C4' energy: -46.007 flat angles C4'-P-C4' energy: -38.244 flat angles P-C4'-P energy: -21.440 tors. eta vs tors. theta energy: -33.909 Dist. restrs. and SS energy: -122.400 (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: 70 Temperature: 1.350000 Total energy: -632.494023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.494023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.294023 (E_RNA) where: Base-Base interactions energy: -348.140 where: short stacking energy: -137.132 Base-Backbone interact. energy: -1.210 local terms energy: -158.943371 where: bonds (distance) C4'-P energy: -34.715 bonds (distance) P-C4' energy: -29.293 flat angles C4'-P-C4' energy: -49.322 flat angles P-C4'-P energy: -25.588 tors. eta vs tors. theta energy: -20.025 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -1067.989649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.989649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.189649 (E_RNA) where: Base-Base interactions energy: -642.587 where: short stacking energy: -241.871 Base-Backbone interact. energy: -1.565 local terms energy: -287.038116 where: bonds (distance) C4'-P energy: -58.789 bonds (distance) P-C4' energy: -60.147 flat angles C4'-P-C4' energy: -58.437 flat angles P-C4'-P energy: -38.391 tors. eta vs tors. theta energy: -71.274 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -1024.365065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.365065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.365065 (E_RNA) where: Base-Base interactions energy: -610.591 where: short stacking energy: -249.948 Base-Backbone interact. energy: -0.874 local terms energy: -277.900122 where: bonds (distance) C4'-P energy: -45.946 bonds (distance) P-C4' energy: -56.073 flat angles C4'-P-C4' energy: -52.724 flat angles P-C4'-P energy: -43.883 tors. eta vs tors. theta energy: -79.275 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -984.315111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.315111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.315111 (E_RNA) where: Base-Base interactions energy: -558.083 where: short stacking energy: -248.487 Base-Backbone interact. energy: 0.123 local terms energy: -291.354800 where: bonds (distance) C4'-P energy: -54.988 bonds (distance) P-C4' energy: -59.993 flat angles C4'-P-C4' energy: -62.044 flat angles P-C4'-P energy: -37.379 tors. eta vs tors. theta energy: -76.950 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -957.769287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.769287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.769287 (E_RNA) where: Base-Base interactions energy: -544.493 where: short stacking energy: -233.025 Base-Backbone interact. energy: -0.810 local terms energy: -277.465457 where: bonds (distance) C4'-P energy: -51.102 bonds (distance) P-C4' energy: -61.617 flat angles C4'-P-C4' energy: -54.638 flat angles P-C4'-P energy: -39.146 tors. eta vs tors. theta energy: -70.963 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -888.240169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.240169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.440169 (E_RNA) where: Base-Base interactions energy: -507.767 where: short stacking energy: -203.935 Base-Backbone interact. energy: 0.691 local terms energy: -244.364479 where: bonds (distance) C4'-P energy: -48.755 bonds (distance) P-C4' energy: -47.005 flat angles C4'-P-C4' energy: -58.730 flat angles P-C4'-P energy: -36.829 tors. eta vs tors. theta energy: -53.046 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -917.648365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.648365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.648365 (E_RNA) where: Base-Base interactions energy: -523.415 where: short stacking energy: -235.808 Base-Backbone interact. energy: -0.798 local terms energy: -258.435036 where: bonds (distance) C4'-P energy: -48.620 bonds (distance) P-C4' energy: -46.887 flat angles C4'-P-C4' energy: -57.296 flat angles P-C4'-P energy: -38.474 tors. eta vs tors. theta energy: -67.157 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -808.717123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.717123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.517123 (E_RNA) where: Base-Base interactions energy: -442.828 where: short stacking energy: -203.597 Base-Backbone interact. energy: -1.035 local terms energy: -231.654980 where: bonds (distance) C4'-P energy: -40.192 bonds (distance) P-C4' energy: -41.786 flat angles C4'-P-C4' energy: -53.528 flat angles P-C4'-P energy: -36.053 tors. eta vs tors. theta energy: -60.096 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -784.039333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.039333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.639333 (E_RNA) where: Base-Base interactions energy: -435.830 where: short stacking energy: -195.677 Base-Backbone interact. energy: 3.023 local terms energy: -219.832148 where: bonds (distance) C4'-P energy: -41.328 bonds (distance) P-C4' energy: -43.207 flat angles C4'-P-C4' energy: -57.569 flat angles P-C4'-P energy: -33.009 tors. eta vs tors. theta energy: -44.719 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -705.748312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.748312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.748312 (E_RNA) where: Base-Base interactions energy: -369.764 where: short stacking energy: -154.090 Base-Backbone interact. energy: -0.970 local terms energy: -209.013995 where: bonds (distance) C4'-P energy: -54.472 bonds (distance) P-C4' energy: -36.697 flat angles C4'-P-C4' energy: -50.345 flat angles P-C4'-P energy: -30.224 tors. eta vs tors. theta energy: -37.275 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -667.686626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.686626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.686626 (E_RNA) where: Base-Base interactions energy: -360.125 where: short stacking energy: -158.957 Base-Backbone interact. energy: 1.849 local terms energy: -192.410537 where: bonds (distance) C4'-P energy: -39.803 bonds (distance) P-C4' energy: -45.489 flat angles C4'-P-C4' energy: -46.399 flat angles P-C4'-P energy: -27.400 tors. eta vs tors. theta energy: -33.319 Dist. restrs. and SS energy: -117.000 (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: 72 Temperature: 0.900000 Total energy: -1056.934786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.934786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.734786 (E_RNA) where: Base-Base interactions energy: -630.266 where: short stacking energy: -262.448 Base-Backbone interact. energy: 0.177 local terms energy: -293.645380 where: bonds (distance) C4'-P energy: -63.392 bonds (distance) P-C4' energy: -62.463 flat angles C4'-P-C4' energy: -59.411 flat angles P-C4'-P energy: -31.946 tors. eta vs tors. theta energy: -76.432 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -1049.475326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.475326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.675326 (E_RNA) where: Base-Base interactions energy: -622.130 where: short stacking energy: -242.743 Base-Backbone interact. energy: -1.614 local terms energy: -288.931868 where: bonds (distance) C4'-P energy: -58.923 bonds (distance) P-C4' energy: -60.345 flat angles C4'-P-C4' energy: -60.803 flat angles P-C4'-P energy: -40.090 tors. eta vs tors. theta energy: -68.770 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -1014.526346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.526346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.926346 (E_RNA) where: Base-Base interactions energy: -595.138 where: short stacking energy: -264.066 Base-Backbone interact. energy: -1.511 local terms energy: -288.277532 where: bonds (distance) C4'-P energy: -55.178 bonds (distance) P-C4' energy: -45.505 flat angles C4'-P-C4' energy: -62.250 flat angles P-C4'-P energy: -45.243 tors. eta vs tors. theta energy: -80.102 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -941.609984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.609984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.609984 (E_RNA) where: Base-Base interactions energy: -567.003 where: short stacking energy: -230.198 Base-Backbone interact. energy: -0.471 local terms energy: -239.136031 where: bonds (distance) C4'-P energy: -46.199 bonds (distance) P-C4' energy: -42.185 flat angles C4'-P-C4' energy: -54.845 flat angles P-C4'-P energy: -31.735 tors. eta vs tors. theta energy: -64.173 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -947.514578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.514578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.514578 (E_RNA) where: Base-Base interactions energy: -557.445 where: short stacking energy: -227.789 Base-Backbone interact. energy: -1.213 local terms energy: -253.857078 where: bonds (distance) C4'-P energy: -53.240 bonds (distance) P-C4' energy: -53.437 flat angles C4'-P-C4' energy: -48.343 flat angles P-C4'-P energy: -29.353 tors. eta vs tors. theta energy: -69.484 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -876.894403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.894403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.094403 (E_RNA) where: Base-Base interactions energy: -498.726 where: short stacking energy: -212.188 Base-Backbone interact. energy: 0.926 local terms energy: -242.294399 where: bonds (distance) C4'-P energy: -40.971 bonds (distance) P-C4' energy: -47.235 flat angles C4'-P-C4' energy: -55.190 flat angles P-C4'-P energy: -36.677 tors. eta vs tors. theta energy: -62.222 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -805.130777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.130777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.130777 (E_RNA) where: Base-Base interactions energy: -444.698 where: short stacking energy: -189.226 Base-Backbone interact. energy: -1.178 local terms energy: -224.255099 where: bonds (distance) C4'-P energy: -36.045 bonds (distance) P-C4' energy: -55.260 flat angles C4'-P-C4' energy: -50.595 flat angles P-C4'-P energy: -33.020 tors. eta vs tors. theta energy: -49.335 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -773.935224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.935224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.935224 (E_RNA) where: Base-Base interactions energy: -422.927 where: short stacking energy: -191.733 Base-Backbone interact. energy: 1.238 local terms energy: -217.246773 where: bonds (distance) C4'-P energy: -47.274 bonds (distance) P-C4' energy: -50.824 flat angles C4'-P-C4' energy: -45.902 flat angles P-C4'-P energy: -35.434 tors. eta vs tors. theta energy: -37.813 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -678.480628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.480628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.880628 (E_RNA) where: Base-Base interactions energy: -360.301 where: short stacking energy: -154.861 Base-Backbone interact. energy: -1.961 local terms energy: -195.618441 where: bonds (distance) C4'-P energy: -49.717 bonds (distance) P-C4' energy: -44.252 flat angles C4'-P-C4' energy: -39.146 flat angles P-C4'-P energy: -35.066 tors. eta vs tors. theta energy: -27.438 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -729.951104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.951104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.951104 (E_RNA) where: Base-Base interactions energy: -393.966 where: short stacking energy: -170.096 Base-Backbone interact. energy: 1.669 local terms energy: -202.654020 where: bonds (distance) C4'-P energy: -49.009 bonds (distance) P-C4' energy: -43.276 flat angles C4'-P-C4' energy: -33.323 flat angles P-C4'-P energy: -33.257 tors. eta vs tors. theta energy: -43.789 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -1079.658407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.658407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.858407 (E_RNA) where: Base-Base interactions energy: -652.056 where: short stacking energy: -255.134 Base-Backbone interact. energy: -0.245 local terms energy: -290.556940 where: bonds (distance) C4'-P energy: -57.312 bonds (distance) P-C4' energy: -61.683 flat angles C4'-P-C4' energy: -51.701 flat angles P-C4'-P energy: -44.703 tors. eta vs tors. theta energy: -75.158 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -1049.284489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.284489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.284489 (E_RNA) where: Base-Base interactions energy: -631.632 where: short stacking energy: -254.515 Base-Backbone interact. energy: -1.599 local terms energy: -281.053372 where: bonds (distance) C4'-P energy: -60.390 bonds (distance) P-C4' energy: -53.456 flat angles C4'-P-C4' energy: -55.340 flat angles P-C4'-P energy: -43.690 tors. eta vs tors. theta energy: -68.178 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -979.687785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.687785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.687785 (E_RNA) where: Base-Base interactions energy: -574.275 where: short stacking energy: -247.540 Base-Backbone interact. energy: -1.341 local terms energy: -269.072050 where: bonds (distance) C4'-P energy: -50.967 bonds (distance) P-C4' energy: -54.943 flat angles C4'-P-C4' energy: -56.582 flat angles P-C4'-P energy: -33.792 tors. eta vs tors. theta energy: -72.789 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -971.841589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.841589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.641589 (E_RNA) where: Base-Base interactions energy: -551.209 where: short stacking energy: -250.128 Base-Backbone interact. energy: -1.289 local terms energy: -286.143831 where: bonds (distance) C4'-P energy: -61.465 bonds (distance) P-C4' energy: -50.814 flat angles C4'-P-C4' energy: -64.782 flat angles P-C4'-P energy: -36.267 tors. eta vs tors. theta energy: -72.815 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -938.274830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.274830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.274830 (E_RNA) where: Base-Base interactions energy: -542.473 where: short stacking energy: -229.297 Base-Backbone interact. energy: -1.554 local terms energy: -259.247179 where: bonds (distance) C4'-P energy: -46.856 bonds (distance) P-C4' energy: -44.573 flat angles C4'-P-C4' energy: -55.828 flat angles P-C4'-P energy: -39.828 tors. eta vs tors. theta energy: -72.162 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -868.696796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.696796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.296796 (E_RNA) where: Base-Base interactions energy: -492.133 where: short stacking energy: -201.604 Base-Backbone interact. energy: 0.536 local terms energy: -245.699399 where: bonds (distance) C4'-P energy: -54.754 bonds (distance) P-C4' energy: -52.914 flat angles C4'-P-C4' energy: -55.526 flat angles P-C4'-P energy: -31.278 tors. eta vs tors. theta energy: -51.226 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -804.497655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.497655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.897655 (E_RNA) where: Base-Base interactions energy: -452.096 where: short stacking energy: -202.495 Base-Backbone interact. energy: -0.099 local terms energy: -222.703047 where: bonds (distance) C4'-P energy: -33.294 bonds (distance) P-C4' energy: -45.109 flat angles C4'-P-C4' energy: -54.695 flat angles P-C4'-P energy: -37.855 tors. eta vs tors. theta energy: -51.750 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -759.367024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.367024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.567024 (E_RNA) where: Base-Base interactions energy: -392.924 where: short stacking energy: -168.523 Base-Backbone interact. energy: 5.900 local terms energy: -235.542203 where: bonds (distance) C4'-P energy: -50.274 bonds (distance) P-C4' energy: -53.606 flat angles C4'-P-C4' energy: -47.194 flat angles P-C4'-P energy: -35.474 tors. eta vs tors. theta energy: -48.994 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -754.925863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.925863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.725863 (E_RNA) where: Base-Base interactions energy: -421.804 where: short stacking energy: -166.252 Base-Backbone interact. energy: 0.433 local terms energy: -209.354969 where: bonds (distance) C4'-P energy: -43.398 bonds (distance) P-C4' energy: -50.951 flat angles C4'-P-C4' energy: -53.027 flat angles P-C4'-P energy: -28.531 tors. eta vs tors. theta energy: -33.449 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -724.875169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.875169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.475169 (E_RNA) where: Base-Base interactions energy: -411.453 where: short stacking energy: -154.570 Base-Backbone interact. energy: -0.090 local terms energy: -181.931675 where: bonds (distance) C4'-P energy: -40.787 bonds (distance) P-C4' energy: -54.776 flat angles C4'-P-C4' energy: -37.768 flat angles P-C4'-P energy: -23.689 tors. eta vs tors. theta energy: -24.912 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -1042.074574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.074574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.074574 (E_RNA) where: Base-Base interactions energy: -632.179 where: short stacking energy: -233.632 Base-Backbone interact. energy: -0.530 local terms energy: -274.365618 where: bonds (distance) C4'-P energy: -59.901 bonds (distance) P-C4' energy: -55.130 flat angles C4'-P-C4' energy: -62.991 flat angles P-C4'-P energy: -40.753 tors. eta vs tors. theta energy: -55.591 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -1055.258073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.258073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.458073 (E_RNA) where: Base-Base interactions energy: -631.216 where: short stacking energy: -257.352 Base-Backbone interact. energy: -0.987 local terms energy: -286.255137 where: bonds (distance) C4'-P energy: -51.181 bonds (distance) P-C4' energy: -64.061 flat angles C4'-P-C4' energy: -58.368 flat angles P-C4'-P energy: -38.376 tors. eta vs tors. theta energy: -74.269 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -998.374197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.374197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.374197 (E_RNA) where: Base-Base interactions energy: -570.510 where: short stacking energy: -249.880 Base-Backbone interact. energy: -1.058 local terms energy: -291.805772 where: bonds (distance) C4'-P energy: -53.708 bonds (distance) P-C4' energy: -57.166 flat angles C4'-P-C4' energy: -60.787 flat angles P-C4'-P energy: -43.403 tors. eta vs tors. theta energy: -76.741 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -947.467614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.467614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.667614 (E_RNA) where: Base-Base interactions energy: -535.570 where: short stacking energy: -238.188 Base-Backbone interact. energy: 0.341 local terms energy: -275.438377 where: bonds (distance) C4'-P energy: -54.475 bonds (distance) P-C4' energy: -58.799 flat angles C4'-P-C4' energy: -61.020 flat angles P-C4'-P energy: -35.888 tors. eta vs tors. theta energy: -65.256 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -909.199374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.199374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.999374 (E_RNA) where: Base-Base interactions energy: -523.052 where: short stacking energy: -224.649 Base-Backbone interact. energy: -0.946 local terms energy: -252.001082 where: bonds (distance) C4'-P energy: -47.181 bonds (distance) P-C4' energy: -54.204 flat angles C4'-P-C4' energy: -59.255 flat angles P-C4'-P energy: -35.317 tors. eta vs tors. theta energy: -56.043 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -865.921414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.921414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.121414 (E_RNA) where: Base-Base interactions energy: -500.270 where: short stacking energy: -215.107 Base-Backbone interact. energy: -0.727 local terms energy: -228.124758 where: bonds (distance) C4'-P energy: -47.201 bonds (distance) P-C4' energy: -44.540 flat angles C4'-P-C4' energy: -55.728 flat angles P-C4'-P energy: -31.231 tors. eta vs tors. theta energy: -49.425 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -821.504698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.504698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.504698 (E_RNA) where: Base-Base interactions energy: -462.663 where: short stacking energy: -197.558 Base-Backbone interact. energy: -0.613 local terms energy: -223.228767 where: bonds (distance) C4'-P energy: -43.259 bonds (distance) P-C4' energy: -43.946 flat angles C4'-P-C4' energy: -53.265 flat angles P-C4'-P energy: -33.739 tors. eta vs tors. theta energy: -49.021 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -765.436361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.436361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.436361 (E_RNA) where: Base-Base interactions energy: -419.826 where: short stacking energy: -173.071 Base-Backbone interact. energy: -0.177 local terms energy: -210.434057 where: bonds (distance) C4'-P energy: -43.094 bonds (distance) P-C4' energy: -54.232 flat angles C4'-P-C4' energy: -46.972 flat angles P-C4'-P energy: -32.680 tors. eta vs tors. theta energy: -33.455 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -737.582288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.582288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.182288 (E_RNA) where: Base-Base interactions energy: -414.417 where: short stacking energy: -172.676 Base-Backbone interact. energy: -1.399 local terms energy: -199.366143 where: bonds (distance) C4'-P energy: -42.105 bonds (distance) P-C4' energy: -40.145 flat angles C4'-P-C4' energy: -51.679 flat angles P-C4'-P energy: -28.165 tors. eta vs tors. theta energy: -37.272 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: 10, replica: 3 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -699.270884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.270884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.270884 (E_RNA) where: Base-Base interactions energy: -371.224 where: short stacking energy: -150.500 Base-Backbone interact. energy: 1.424 local terms energy: -203.470515 where: bonds (distance) C4'-P energy: -51.367 bonds (distance) P-C4' energy: -48.186 flat angles C4'-P-C4' energy: -46.629 flat angles P-C4'-P energy: -35.935 tors. eta vs tors. theta energy: -21.354 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -1053.002289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.002289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.202289 (E_RNA) where: Base-Base interactions energy: -631.031 where: short stacking energy: -241.210 Base-Backbone interact. energy: 0.886 local terms energy: -286.057459 where: bonds (distance) C4'-P energy: -53.445 bonds (distance) P-C4' energy: -59.100 flat angles C4'-P-C4' energy: -67.688 flat angles P-C4'-P energy: -39.144 tors. eta vs tors. theta energy: -66.680 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -1049.697106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.697106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.697106 (E_RNA) where: Base-Base interactions energy: -615.087 where: short stacking energy: -247.897 Base-Backbone interact. energy: -0.864 local terms energy: -298.745728 where: bonds (distance) C4'-P energy: -60.228 bonds (distance) P-C4' energy: -58.136 flat angles C4'-P-C4' energy: -63.992 flat angles P-C4'-P energy: -46.815 tors. eta vs tors. theta energy: -69.574 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -995.204774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.204774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.004774 (E_RNA) where: Base-Base interactions energy: -575.537 where: short stacking energy: -269.349 Base-Backbone interact. energy: 3.561 local terms energy: -290.028852 where: bonds (distance) C4'-P energy: -52.047 bonds (distance) P-C4' energy: -58.638 flat angles C4'-P-C4' energy: -61.488 flat angles P-C4'-P energy: -38.663 tors. eta vs tors. theta energy: -79.194 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -943.751125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.751125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.551125 (E_RNA) where: Base-Base interactions energy: -548.304 where: short stacking energy: -251.222 Base-Backbone interact. energy: -1.886 local terms energy: -260.361173 where: bonds (distance) C4'-P energy: -56.859 bonds (distance) P-C4' energy: -48.881 flat angles C4'-P-C4' energy: -48.618 flat angles P-C4'-P energy: -33.475 tors. eta vs tors. theta energy: -72.528 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -955.326402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.326402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.326402 (E_RNA) where: Base-Base interactions energy: -541.757 where: short stacking energy: -245.543 Base-Backbone interact. energy: -0.376 local terms energy: -278.193095 where: bonds (distance) C4'-P energy: -53.250 bonds (distance) P-C4' energy: -59.491 flat angles C4'-P-C4' energy: -58.533 flat angles P-C4'-P energy: -39.393 tors. eta vs tors. theta energy: -67.528 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -840.497292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.497292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.697292 (E_RNA) where: Base-Base interactions energy: -470.198 where: short stacking energy: -192.894 Base-Backbone interact. energy: 1.496 local terms energy: -243.995333 where: bonds (distance) C4'-P energy: -49.836 bonds (distance) P-C4' energy: -54.674 flat angles C4'-P-C4' energy: -48.283 flat angles P-C4'-P energy: -38.323 tors. eta vs tors. theta energy: -52.879 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -828.513586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.513586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.313586 (E_RNA) where: Base-Base interactions energy: -468.084 where: short stacking energy: -193.098 Base-Backbone interact. energy: -0.920 local terms energy: -226.310115 where: bonds (distance) C4'-P energy: -36.717 bonds (distance) P-C4' energy: -58.475 flat angles C4'-P-C4' energy: -49.713 flat angles P-C4'-P energy: -26.009 tors. eta vs tors. theta energy: -55.397 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -759.121297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.121297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.921297 (E_RNA) where: Base-Base interactions energy: -415.005 where: short stacking energy: -157.781 Base-Backbone interact. energy: -0.859 local terms energy: -219.057238 where: bonds (distance) C4'-P energy: -53.181 bonds (distance) P-C4' energy: -48.066 flat angles C4'-P-C4' energy: -53.925 flat angles P-C4'-P energy: -30.861 tors. eta vs tors. theta energy: -33.024 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -735.782248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.782248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.382248 (E_RNA) where: Base-Base interactions energy: -405.854 where: short stacking energy: -162.724 Base-Backbone interact. energy: 2.492 local terms energy: -210.021117 where: bonds (distance) C4'-P energy: -41.085 bonds (distance) P-C4' energy: -52.447 flat angles C4'-P-C4' energy: -55.021 flat angles P-C4'-P energy: -29.472 tors. eta vs tors. theta energy: -31.995 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: 10, replica: 3 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -713.885250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.885250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.085250 (E_RNA) where: Base-Base interactions energy: -396.347 where: short stacking energy: -160.501 Base-Backbone interact. energy: 2.628 local terms energy: -192.366219 where: bonds (distance) C4'-P energy: -34.056 bonds (distance) P-C4' energy: -40.373 flat angles C4'-P-C4' energy: -54.526 flat angles P-C4'-P energy: -30.887 tors. eta vs tors. theta energy: -32.524 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -1050.041389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.041389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.241389 (E_RNA) where: Base-Base interactions energy: -626.616 where: short stacking energy: -251.021 Base-Backbone interact. energy: 0.803 local terms energy: -287.428331 where: bonds (distance) C4'-P energy: -54.948 bonds (distance) P-C4' energy: -54.293 flat angles C4'-P-C4' energy: -65.318 flat angles P-C4'-P energy: -38.275 tors. eta vs tors. theta energy: -74.595 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -1024.206138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.206138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.206138 (E_RNA) where: Base-Base interactions energy: -610.984 where: short stacking energy: -237.293 Base-Backbone interact. energy: 1.571 local terms energy: -279.793485 where: bonds (distance) C4'-P energy: -53.558 bonds (distance) P-C4' energy: -55.421 flat angles C4'-P-C4' energy: -64.733 flat angles P-C4'-P energy: -42.070 tors. eta vs tors. theta energy: -64.011 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -992.081596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.081596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.881596 (E_RNA) where: Base-Base interactions energy: -582.318 where: short stacking energy: -261.339 Base-Backbone interact. energy: -0.787 local terms energy: -275.776931 where: bonds (distance) C4'-P energy: -48.621 bonds (distance) P-C4' energy: -57.252 flat angles C4'-P-C4' energy: -53.352 flat angles P-C4'-P energy: -37.743 tors. eta vs tors. theta energy: -78.809 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -961.031012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.031012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.231012 (E_RNA) where: Base-Base interactions energy: -568.534 where: short stacking energy: -242.391 Base-Backbone interact. energy: -0.331 local terms energy: -255.365980 where: bonds (distance) C4'-P energy: -43.219 bonds (distance) P-C4' energy: -48.713 flat angles C4'-P-C4' energy: -63.394 flat angles P-C4'-P energy: -35.908 tors. eta vs tors. theta energy: -64.133 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -945.842640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.842640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.642640 (E_RNA) where: Base-Base interactions energy: -528.462 where: short stacking energy: -233.212 Base-Backbone interact. energy: 0.687 local terms energy: -284.867959 where: bonds (distance) C4'-P energy: -57.553 bonds (distance) P-C4' energy: -51.005 flat angles C4'-P-C4' energy: -61.459 flat angles P-C4'-P energy: -43.274 tors. eta vs tors. theta energy: -71.577 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -853.083563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.083563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.083563 (E_RNA) where: Base-Base interactions energy: -462.381 where: short stacking energy: -205.186 Base-Backbone interact. energy: -0.545 local terms energy: -255.157326 where: bonds (distance) C4'-P energy: -50.860 bonds (distance) P-C4' energy: -57.934 flat angles C4'-P-C4' energy: -47.976 flat angles P-C4'-P energy: -44.552 tors. eta vs tors. theta energy: -53.836 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -823.342967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.342967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.942967 (E_RNA) where: Base-Base interactions energy: -452.269 where: short stacking energy: -192.701 Base-Backbone interact. energy: -0.739 local terms energy: -238.935684 where: bonds (distance) C4'-P energy: -37.925 bonds (distance) P-C4' energy: -52.930 flat angles C4'-P-C4' energy: -58.198 flat angles P-C4'-P energy: -38.005 tors. eta vs tors. theta energy: -51.877 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -749.749196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.749196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.949196 (E_RNA) where: Base-Base interactions energy: -399.244 where: short stacking energy: -177.441 Base-Backbone interact. energy: -1.271 local terms energy: -221.434944 where: bonds (distance) C4'-P energy: -54.608 bonds (distance) P-C4' energy: -52.503 flat angles C4'-P-C4' energy: -55.851 flat angles P-C4'-P energy: -19.468 tors. eta vs tors. theta energy: -39.005 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -692.528998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.528998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.128998 (E_RNA) where: Base-Base interactions energy: -376.252 where: short stacking energy: -162.072 Base-Backbone interact. energy: 0.046 local terms energy: -202.922330 where: bonds (distance) C4'-P energy: -44.095 bonds (distance) P-C4' energy: -48.687 flat angles C4'-P-C4' energy: -44.354 flat angles P-C4'-P energy: -32.174 tors. eta vs tors. theta energy: -33.612 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: 76 Temperature: 1.350000 Total energy: -691.592293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.592293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.992293 (E_RNA) where: Base-Base interactions energy: -376.703 where: short stacking energy: -146.375 Base-Backbone interact. energy: -3.336 local terms energy: -181.953797 where: bonds (distance) C4'-P energy: -28.927 bonds (distance) P-C4' energy: -49.009 flat angles C4'-P-C4' energy: -53.989 flat angles P-C4'-P energy: -19.567 tors. eta vs tors. theta energy: -30.462 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -1067.957456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.957456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.157456 (E_RNA) where: Base-Base interactions energy: -632.593 where: short stacking energy: -268.212 Base-Backbone interact. energy: -1.007 local terms energy: -297.557381 where: bonds (distance) C4'-P energy: -54.587 bonds (distance) P-C4' energy: -55.015 flat angles C4'-P-C4' energy: -63.954 flat angles P-C4'-P energy: -48.767 tors. eta vs tors. theta energy: -75.235 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -1052.372392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.372392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.372392 (E_RNA) where: Base-Base interactions energy: -645.373 where: short stacking energy: -252.464 Base-Backbone interact. energy: -3.034 local terms energy: -268.965482 where: bonds (distance) C4'-P energy: -50.944 bonds (distance) P-C4' energy: -54.166 flat angles C4'-P-C4' energy: -60.959 flat angles P-C4'-P energy: -42.784 tors. eta vs tors. theta energy: -60.113 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -989.113699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.113699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.113699 (E_RNA) where: Base-Base interactions energy: -581.459 where: short stacking energy: -254.959 Base-Backbone interact. energy: -0.833 local terms energy: -271.822522 where: bonds (distance) C4'-P energy: -39.287 bonds (distance) P-C4' energy: -60.664 flat angles C4'-P-C4' energy: -62.169 flat angles P-C4'-P energy: -36.334 tors. eta vs tors. theta energy: -73.368 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -936.228693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.228693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.428693 (E_RNA) where: Base-Base interactions energy: -525.647 where: short stacking energy: -225.044 Base-Backbone interact. energy: 1.403 local terms energy: -275.184612 where: bonds (distance) C4'-P energy: -55.412 bonds (distance) P-C4' energy: -59.789 flat angles C4'-P-C4' energy: -52.612 flat angles P-C4'-P energy: -45.982 tors. eta vs tors. theta energy: -61.390 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -908.716318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.716318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.716318 (E_RNA) where: Base-Base interactions energy: -514.565 where: short stacking energy: -224.659 Base-Backbone interact. energy: -0.789 local terms energy: -258.361792 where: bonds (distance) C4'-P energy: -44.967 bonds (distance) P-C4' energy: -49.831 flat angles C4'-P-C4' energy: -55.870 flat angles P-C4'-P energy: -48.390 tors. eta vs tors. theta energy: -59.304 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -884.590291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.590291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.590291 (E_RNA) where: Base-Base interactions energy: -509.378 where: short stacking energy: -207.895 Base-Backbone interact. energy: 1.199 local terms energy: -241.412016 where: bonds (distance) C4'-P energy: -43.542 bonds (distance) P-C4' energy: -51.089 flat angles C4'-P-C4' energy: -49.969 flat angles P-C4'-P energy: -39.318 tors. eta vs tors. theta energy: -57.495 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -845.890211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.890211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.890211 (E_RNA) where: Base-Base interactions energy: -478.707 where: short stacking energy: -216.457 Base-Backbone interact. energy: 1.021 local terms energy: -233.204431 where: bonds (distance) C4'-P energy: -38.754 bonds (distance) P-C4' energy: -51.903 flat angles C4'-P-C4' energy: -43.312 flat angles P-C4'-P energy: -31.317 tors. eta vs tors. theta energy: -67.919 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -713.483703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.483703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.483703 (E_RNA) where: Base-Base interactions energy: -388.949 where: short stacking energy: -163.228 Base-Backbone interact. energy: 3.246 local terms energy: -201.781119 where: bonds (distance) C4'-P energy: -36.678 bonds (distance) P-C4' energy: -47.530 flat angles C4'-P-C4' energy: -52.213 flat angles P-C4'-P energy: -29.864 tors. eta vs tors. theta energy: -35.495 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -725.571675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.571675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.971675 (E_RNA) where: Base-Base interactions energy: -402.578 where: short stacking energy: -172.901 Base-Backbone interact. energy: -1.996 local terms energy: -191.398363 where: bonds (distance) C4'-P energy: -51.777 bonds (distance) P-C4' energy: -39.260 flat angles C4'-P-C4' energy: -42.533 flat angles P-C4'-P energy: -24.168 tors. eta vs tors. theta energy: -33.661 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -713.879244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.879244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.079244 (E_RNA) where: Base-Base interactions energy: -373.443 where: short stacking energy: -150.218 Base-Backbone interact. energy: -0.859 local terms energy: -202.777257 where: bonds (distance) C4'-P energy: -43.676 bonds (distance) P-C4' energy: -44.167 flat angles C4'-P-C4' energy: -41.486 flat angles P-C4'-P energy: -30.304 tors. eta vs tors. theta energy: -43.144 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -1067.160892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.160892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.360892 (E_RNA) where: Base-Base interactions energy: -639.871 where: short stacking energy: -266.310 Base-Backbone interact. energy: -0.584 local terms energy: -289.905402 where: bonds (distance) C4'-P energy: -50.270 bonds (distance) P-C4' energy: -58.967 flat angles C4'-P-C4' energy: -58.569 flat angles P-C4'-P energy: -43.429 tors. eta vs tors. theta energy: -78.671 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -1058.070462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.070462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.270462 (E_RNA) where: Base-Base interactions energy: -633.903 where: short stacking energy: -236.717 Base-Backbone interact. energy: -1.373 local terms energy: -285.994839 where: bonds (distance) C4'-P energy: -54.167 bonds (distance) P-C4' energy: -55.714 flat angles C4'-P-C4' energy: -67.075 flat angles P-C4'-P energy: -38.445 tors. eta vs tors. theta energy: -70.595 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -981.431944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.431944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.431944 (E_RNA) where: Base-Base interactions energy: -576.631 where: short stacking energy: -244.555 Base-Backbone interact. energy: -1.418 local terms energy: -268.383450 where: bonds (distance) C4'-P energy: -53.002 bonds (distance) P-C4' energy: -50.941 flat angles C4'-P-C4' energy: -59.154 flat angles P-C4'-P energy: -34.998 tors. eta vs tors. theta energy: -70.289 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -941.225861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.225861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.225861 (E_RNA) where: Base-Base interactions energy: -545.792 where: short stacking energy: -225.534 Base-Backbone interact. energy: -0.018 local terms energy: -260.415865 where: bonds (distance) C4'-P energy: -48.801 bonds (distance) P-C4' energy: -48.662 flat angles C4'-P-C4' energy: -59.132 flat angles P-C4'-P energy: -42.232 tors. eta vs tors. theta energy: -61.589 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -904.059020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.059020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.059020 (E_RNA) where: Base-Base interactions energy: -497.778 where: short stacking energy: -226.860 Base-Backbone interact. energy: -3.187 local terms energy: -268.094031 where: bonds (distance) C4'-P energy: -55.847 bonds (distance) P-C4' energy: -56.896 flat angles C4'-P-C4' energy: -57.275 flat angles P-C4'-P energy: -36.085 tors. eta vs tors. theta energy: -61.992 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -840.942798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.942798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.942798 (E_RNA) where: Base-Base interactions energy: -468.133 where: short stacking energy: -213.436 Base-Backbone interact. energy: -0.894 local terms energy: -236.916062 where: bonds (distance) C4'-P energy: -41.129 bonds (distance) P-C4' energy: -49.000 flat angles C4'-P-C4' energy: -57.069 flat angles P-C4'-P energy: -33.270 tors. eta vs tors. theta energy: -56.448 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -851.259191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.259191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.859191 (E_RNA) where: Base-Base interactions energy: -475.507 where: short stacking energy: -208.603 Base-Backbone interact. energy: -1.122 local terms energy: -243.230931 where: bonds (distance) C4'-P energy: -46.260 bonds (distance) P-C4' energy: -48.307 flat angles C4'-P-C4' energy: -50.099 flat angles P-C4'-P energy: -40.227 tors. eta vs tors. theta energy: -58.338 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -786.629782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.629782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.629782 (E_RNA) where: Base-Base interactions energy: -427.616 where: short stacking energy: -180.509 Base-Backbone interact. energy: 0.662 local terms energy: -224.676420 where: bonds (distance) C4'-P energy: -48.077 bonds (distance) P-C4' energy: -46.242 flat angles C4'-P-C4' energy: -51.350 flat angles P-C4'-P energy: -27.712 tors. eta vs tors. theta energy: -51.294 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -714.145341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.145341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.945341 (E_RNA) where: Base-Base interactions energy: -401.397 where: short stacking energy: -159.117 Base-Backbone interact. energy: -0.098 local terms energy: -188.449720 where: bonds (distance) C4'-P energy: -36.165 bonds (distance) P-C4' energy: -49.822 flat angles C4'-P-C4' energy: -38.747 flat angles P-C4'-P energy: -30.833 tors. eta vs tors. theta energy: -32.883 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -717.711473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.711473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.911473 (E_RNA) where: Base-Base interactions energy: -393.206 where: short stacking energy: -159.508 Base-Backbone interact. energy: 1.611 local terms energy: -198.316300 where: bonds (distance) C4'-P energy: -43.309 bonds (distance) P-C4' energy: -47.790 flat angles C4'-P-C4' energy: -50.451 flat angles P-C4'-P energy: -29.123 tors. eta vs tors. theta energy: -27.644 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -1067.818832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.818832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.618832 (E_RNA) where: Base-Base interactions energy: -651.881 where: short stacking energy: -273.661 Base-Backbone interact. energy: -1.452 local terms energy: -281.285649 where: bonds (distance) C4'-P energy: -53.199 bonds (distance) P-C4' energy: -56.260 flat angles C4'-P-C4' energy: -65.162 flat angles P-C4'-P energy: -33.854 tors. eta vs tors. theta energy: -72.811 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -1072.984283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.984283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.584283 (E_RNA) where: Base-Base interactions energy: -640.141 where: short stacking energy: -257.942 Base-Backbone interact. energy: -0.839 local terms energy: -300.603769 where: bonds (distance) C4'-P energy: -58.766 bonds (distance) P-C4' energy: -58.456 flat angles C4'-P-C4' energy: -66.273 flat angles P-C4'-P energy: -44.239 tors. eta vs tors. theta energy: -72.870 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -977.836104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.836104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.036104 (E_RNA) where: Base-Base interactions energy: -544.987 where: short stacking energy: -233.284 Base-Backbone interact. energy: 1.106 local terms energy: -297.155391 where: bonds (distance) C4'-P energy: -56.289 bonds (distance) P-C4' energy: -63.407 flat angles C4'-P-C4' energy: -60.480 flat angles P-C4'-P energy: -42.833 tors. eta vs tors. theta energy: -74.146 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -929.954117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.954117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.154117 (E_RNA) where: Base-Base interactions energy: -532.669 where: short stacking energy: -234.065 Base-Backbone interact. energy: -0.841 local terms energy: -259.644102 where: bonds (distance) C4'-P energy: -50.697 bonds (distance) P-C4' energy: -51.539 flat angles C4'-P-C4' energy: -59.035 flat angles P-C4'-P energy: -23.795 tors. eta vs tors. theta energy: -74.578 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -927.287347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.287347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.287347 (E_RNA) where: Base-Base interactions energy: -539.517 where: short stacking energy: -213.375 Base-Backbone interact. energy: -2.353 local terms energy: -250.417190 where: bonds (distance) C4'-P energy: -48.773 bonds (distance) P-C4' energy: -46.338 flat angles C4'-P-C4' energy: -57.992 flat angles P-C4'-P energy: -42.443 tors. eta vs tors. theta energy: -54.872 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -849.929568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.929568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.729568 (E_RNA) where: Base-Base interactions energy: -476.915 where: short stacking energy: -196.136 Base-Backbone interact. energy: -1.339 local terms energy: -238.476274 where: bonds (distance) C4'-P energy: -42.212 bonds (distance) P-C4' energy: -57.239 flat angles C4'-P-C4' energy: -56.706 flat angles P-C4'-P energy: -26.882 tors. eta vs tors. theta energy: -55.437 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -787.434539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.434539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.434539 (E_RNA) where: Base-Base interactions energy: -427.429 where: short stacking energy: -181.103 Base-Backbone interact. energy: -1.913 local terms energy: -223.092325 where: bonds (distance) C4'-P energy: -42.422 bonds (distance) P-C4' energy: -55.679 flat angles C4'-P-C4' energy: -49.043 flat angles P-C4'-P energy: -37.878 tors. eta vs tors. theta energy: -38.070 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -784.742243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.742243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.542243 (E_RNA) where: Base-Base interactions energy: -424.277 where: short stacking energy: -184.057 Base-Backbone interact. energy: -2.161 local terms energy: -225.105125 where: bonds (distance) C4'-P energy: -36.643 bonds (distance) P-C4' energy: -52.310 flat angles C4'-P-C4' energy: -55.492 flat angles P-C4'-P energy: -37.713 tors. eta vs tors. theta energy: -42.946 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -704.556357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.556357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.956357 (E_RNA) where: Base-Base interactions energy: -386.122 where: short stacking energy: -162.335 Base-Backbone interact. energy: 1.736 local terms energy: -190.570406 where: bonds (distance) C4'-P energy: -39.196 bonds (distance) P-C4' energy: -38.956 flat angles C4'-P-C4' energy: -54.423 flat angles P-C4'-P energy: -20.646 tors. eta vs tors. theta energy: -37.349 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -715.718255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.718255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.118255 (E_RNA) where: Base-Base interactions energy: -377.847 where: short stacking energy: -159.098 Base-Backbone interact. energy: -0.544 local terms energy: -207.727478 where: bonds (distance) C4'-P energy: -48.138 bonds (distance) P-C4' energy: -34.585 flat angles C4'-P-C4' energy: -50.952 flat angles P-C4'-P energy: -31.440 tors. eta vs tors. theta energy: -42.613 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -1083.043622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.043622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.243622 (E_RNA) where: Base-Base interactions energy: -659.816 where: short stacking energy: -262.817 Base-Backbone interact. energy: -0.360 local terms energy: -286.067509 where: bonds (distance) C4'-P energy: -46.420 bonds (distance) P-C4' energy: -52.085 flat angles C4'-P-C4' energy: -62.611 flat angles P-C4'-P energy: -49.947 tors. eta vs tors. theta energy: -75.005 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -1041.432370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.432370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.432370 (E_RNA) where: Base-Base interactions energy: -621.118 where: short stacking energy: -244.522 Base-Backbone interact. energy: 1.074 local terms energy: -286.388213 where: bonds (distance) C4'-P energy: -53.002 bonds (distance) P-C4' energy: -52.684 flat angles C4'-P-C4' energy: -64.366 flat angles P-C4'-P energy: -47.840 tors. eta vs tors. theta energy: -68.496 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -964.099677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.099677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.699677 (E_RNA) where: Base-Base interactions energy: -555.376 where: short stacking energy: -256.535 Base-Backbone interact. energy: -0.630 local terms energy: -276.693001 where: bonds (distance) C4'-P energy: -53.995 bonds (distance) P-C4' energy: -54.297 flat angles C4'-P-C4' energy: -57.166 flat angles P-C4'-P energy: -37.657 tors. eta vs tors. theta energy: -73.577 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -902.045835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.045835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.045835 (E_RNA) where: Base-Base interactions energy: -502.513 where: short stacking energy: -220.539 Base-Backbone interact. energy: -1.458 local terms energy: -263.075518 where: bonds (distance) C4'-P energy: -54.908 bonds (distance) P-C4' energy: -51.775 flat angles C4'-P-C4' energy: -53.196 flat angles P-C4'-P energy: -42.102 tors. eta vs tors. theta energy: -61.095 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -929.653201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.653201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.853201 (E_RNA) where: Base-Base interactions energy: -531.788 where: short stacking energy: -222.112 Base-Backbone interact. energy: 0.938 local terms energy: -262.003609 where: bonds (distance) C4'-P energy: -50.678 bonds (distance) P-C4' energy: -52.353 flat angles C4'-P-C4' energy: -61.933 flat angles P-C4'-P energy: -38.929 tors. eta vs tors. theta energy: -58.110 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -850.595569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.595569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.795569 (E_RNA) where: Base-Base interactions energy: -481.426 where: short stacking energy: -204.138 Base-Backbone interact. energy: -0.283 local terms energy: -232.086420 where: bonds (distance) C4'-P energy: -54.407 bonds (distance) P-C4' energy: -54.958 flat angles C4'-P-C4' energy: -45.514 flat angles P-C4'-P energy: -29.886 tors. eta vs tors. theta energy: -47.321 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -796.304939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.304939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.104939 (E_RNA) where: Base-Base interactions energy: -436.772 where: short stacking energy: -185.048 Base-Backbone interact. energy: -2.666 local terms energy: -223.667586 where: bonds (distance) C4'-P energy: -42.554 bonds (distance) P-C4' energy: -50.256 flat angles C4'-P-C4' energy: -49.388 flat angles P-C4'-P energy: -33.690 tors. eta vs tors. theta energy: -47.780 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -767.420566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.420566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.820566 (E_RNA) where: Base-Base interactions energy: -424.792 where: short stacking energy: -179.975 Base-Backbone interact. energy: 5.381 local terms energy: -218.409976 where: bonds (distance) C4'-P energy: -36.578 bonds (distance) P-C4' energy: -48.746 flat angles C4'-P-C4' energy: -49.828 flat angles P-C4'-P energy: -37.188 tors. eta vs tors. theta energy: -46.071 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -760.589360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.589360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.789360 (E_RNA) where: Base-Base interactions energy: -414.808 where: short stacking energy: -185.475 Base-Backbone interact. energy: 0.864 local terms energy: -209.845520 where: bonds (distance) C4'-P energy: -42.242 bonds (distance) P-C4' energy: -38.845 flat angles C4'-P-C4' energy: -59.059 flat angles P-C4'-P energy: -31.959 tors. eta vs tors. theta energy: -37.740 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -670.610646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.610646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.610646 (E_RNA) where: Base-Base interactions energy: -362.923 where: short stacking energy: -140.242 Base-Backbone interact. energy: -2.768 local terms energy: -178.919450 where: bonds (distance) C4'-P energy: -51.637 bonds (distance) P-C4' energy: -37.888 flat angles C4'-P-C4' energy: -48.961 flat angles P-C4'-P energy: -34.188 tors. eta vs tors. theta energy: -6.246 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -1067.980531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.980531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.180531 (E_RNA) where: Base-Base interactions energy: -629.363 where: short stacking energy: -253.767 Base-Backbone interact. energy: -2.648 local terms energy: -299.169843 where: bonds (distance) C4'-P energy: -54.185 bonds (distance) P-C4' energy: -58.017 flat angles C4'-P-C4' energy: -60.763 flat angles P-C4'-P energy: -44.330 tors. eta vs tors. theta energy: -81.875 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -1029.619076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.619076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.619076 (E_RNA) where: Base-Base interactions energy: -632.572 where: short stacking energy: -245.885 Base-Backbone interact. energy: -0.551 local terms energy: -261.496045 where: bonds (distance) C4'-P energy: -52.197 bonds (distance) P-C4' energy: -51.762 flat angles C4'-P-C4' energy: -54.569 flat angles P-C4'-P energy: -41.146 tors. eta vs tors. theta energy: -61.823 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -968.106219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.106219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.306219 (E_RNA) where: Base-Base interactions energy: -559.905 where: short stacking energy: -247.137 Base-Backbone interact. energy: -1.469 local terms energy: -269.931587 where: bonds (distance) C4'-P energy: -57.234 bonds (distance) P-C4' energy: -52.126 flat angles C4'-P-C4' energy: -53.088 flat angles P-C4'-P energy: -34.801 tors. eta vs tors. theta energy: -72.683 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -944.443468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.443468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.843468 (E_RNA) where: Base-Base interactions energy: -547.772 where: short stacking energy: -241.009 Base-Backbone interact. energy: -1.509 local terms energy: -265.562724 where: bonds (distance) C4'-P energy: -50.299 bonds (distance) P-C4' energy: -52.721 flat angles C4'-P-C4' energy: -57.639 flat angles P-C4'-P energy: -37.595 tors. eta vs tors. theta energy: -67.309 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -890.687131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.687131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.687131 (E_RNA) where: Base-Base interactions energy: -501.605 where: short stacking energy: -208.582 Base-Backbone interact. energy: -0.882 local terms energy: -253.199933 where: bonds (distance) C4'-P energy: -51.192 bonds (distance) P-C4' energy: -48.996 flat angles C4'-P-C4' energy: -58.343 flat angles P-C4'-P energy: -41.696 tors. eta vs tors. theta energy: -52.972 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -882.945096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.945096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.945096 (E_RNA) where: Base-Base interactions energy: -480.034 where: short stacking energy: -207.409 Base-Backbone interact. energy: -0.405 local terms energy: -267.506069 where: bonds (distance) C4'-P energy: -44.914 bonds (distance) P-C4' energy: -56.704 flat angles C4'-P-C4' energy: -58.920 flat angles P-C4'-P energy: -45.541 tors. eta vs tors. theta energy: -61.428 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -810.949858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.949858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.949858 (E_RNA) where: Base-Base interactions energy: -445.715 where: short stacking energy: -187.156 Base-Backbone interact. energy: -1.103 local terms energy: -229.131561 where: bonds (distance) C4'-P energy: -42.638 bonds (distance) P-C4' energy: -57.587 flat angles C4'-P-C4' energy: -46.401 flat angles P-C4'-P energy: -29.548 tors. eta vs tors. theta energy: -52.958 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -782.552550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.552550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.152550 (E_RNA) where: Base-Base interactions energy: -425.237 where: short stacking energy: -192.696 Base-Backbone interact. energy: -0.479 local terms energy: -225.436585 where: bonds (distance) C4'-P energy: -46.323 bonds (distance) P-C4' energy: -52.173 flat angles C4'-P-C4' energy: -53.375 flat angles P-C4'-P energy: -29.157 tors. eta vs tors. theta energy: -44.408 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -747.922646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.922646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.922646 (E_RNA) where: Base-Base interactions energy: -392.388 where: short stacking energy: -151.888 Base-Backbone interact. energy: 0.985 local terms energy: -221.519730 where: bonds (distance) C4'-P energy: -43.720 bonds (distance) P-C4' energy: -47.392 flat angles C4'-P-C4' energy: -46.349 flat angles P-C4'-P energy: -42.389 tors. eta vs tors. theta energy: -41.670 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -661.031085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.031085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.031085 (E_RNA) where: Base-Base interactions energy: -362.926 where: short stacking energy: -144.699 Base-Backbone interact. energy: 0.989 local terms energy: -173.093705 where: bonds (distance) C4'-P energy: -21.678 bonds (distance) P-C4' energy: -55.769 flat angles C4'-P-C4' energy: -49.542 flat angles P-C4'-P energy: -32.153 tors. eta vs tors. theta energy: -13.952 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -1068.911317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.911317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.111317 (E_RNA) where: Base-Base interactions energy: -640.627 where: short stacking energy: -258.177 Base-Backbone interact. energy: -2.563 local terms energy: -288.922042 where: bonds (distance) C4'-P energy: -53.708 bonds (distance) P-C4' energy: -57.684 flat angles C4'-P-C4' energy: -63.773 flat angles P-C4'-P energy: -40.454 tors. eta vs tors. theta energy: -73.303 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -1038.816947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.816947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.616947 (E_RNA) where: Base-Base interactions energy: -611.942 where: short stacking energy: -258.182 Base-Backbone interact. energy: -2.951 local terms energy: -290.723772 where: bonds (distance) C4'-P energy: -54.641 bonds (distance) P-C4' energy: -55.738 flat angles C4'-P-C4' energy: -61.523 flat angles P-C4'-P energy: -44.601 tors. eta vs tors. theta energy: -74.221 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -1005.328214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.328214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.528214 (E_RNA) where: Base-Base interactions energy: -578.646 where: short stacking energy: -267.097 Base-Backbone interact. energy: -0.005 local terms energy: -289.877132 where: bonds (distance) C4'-P energy: -52.113 bonds (distance) P-C4' energy: -53.136 flat angles C4'-P-C4' energy: -59.301 flat angles P-C4'-P energy: -42.243 tors. eta vs tors. theta energy: -83.084 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -934.969292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.969292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.969292 (E_RNA) where: Base-Base interactions energy: -533.590 where: short stacking energy: -238.009 Base-Backbone interact. energy: -1.571 local terms energy: -264.808663 where: bonds (distance) C4'-P energy: -49.594 bonds (distance) P-C4' energy: -49.628 flat angles C4'-P-C4' energy: -62.038 flat angles P-C4'-P energy: -38.140 tors. eta vs tors. theta energy: -65.409 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -906.149219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.149219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.149219 (E_RNA) where: Base-Base interactions energy: -501.757 where: short stacking energy: -213.683 Base-Backbone interact. energy: -0.347 local terms energy: -269.045095 where: bonds (distance) C4'-P energy: -52.631 bonds (distance) P-C4' energy: -56.777 flat angles C4'-P-C4' energy: -61.165 flat angles P-C4'-P energy: -32.836 tors. eta vs tors. theta energy: -65.636 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -852.120359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.120359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.520359 (E_RNA) where: Base-Base interactions energy: -460.637 where: short stacking energy: -188.465 Base-Backbone interact. energy: -1.463 local terms energy: -260.419927 where: bonds (distance) C4'-P energy: -59.643 bonds (distance) P-C4' energy: -54.479 flat angles C4'-P-C4' energy: -59.422 flat angles P-C4'-P energy: -33.634 tors. eta vs tors. theta energy: -53.241 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -800.537455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.537455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.537455 (E_RNA) where: Base-Base interactions energy: -445.933 where: short stacking energy: -192.312 Base-Backbone interact. energy: -2.529 local terms energy: -217.075561 where: bonds (distance) C4'-P energy: -46.604 bonds (distance) P-C4' energy: -35.969 flat angles C4'-P-C4' energy: -53.207 flat angles P-C4'-P energy: -35.703 tors. eta vs tors. theta energy: -45.593 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -775.360545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.360545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.360545 (E_RNA) where: Base-Base interactions energy: -427.771 where: short stacking energy: -184.109 Base-Backbone interact. energy: 0.366 local terms energy: -212.955551 where: bonds (distance) C4'-P energy: -42.465 bonds (distance) P-C4' energy: -39.822 flat angles C4'-P-C4' energy: -42.820 flat angles P-C4'-P energy: -37.286 tors. eta vs tors. theta energy: -50.561 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -765.691361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.691361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.891361 (E_RNA) where: Base-Base interactions energy: -455.153 where: short stacking energy: -198.798 Base-Backbone interact. energy: 2.977 local terms energy: -185.715568 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -37.969 flat angles C4'-P-C4' energy: -49.062 flat angles P-C4'-P energy: -32.784 tors. eta vs tors. theta energy: -39.488 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -681.208233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.208233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.208233 (E_RNA) where: Base-Base interactions energy: -380.072 where: short stacking energy: -144.549 Base-Backbone interact. energy: -1.801 local terms energy: -173.335537 where: bonds (distance) C4'-P energy: -40.602 bonds (distance) P-C4' energy: -34.459 flat angles C4'-P-C4' energy: -42.613 flat angles P-C4'-P energy: -33.101 tors. eta vs tors. theta energy: -22.560 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -1063.338162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.338162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.538162 (E_RNA) where: Base-Base interactions energy: -648.917 where: short stacking energy: -252.852 Base-Backbone interact. energy: 0.014 local terms energy: -277.634536 where: bonds (distance) C4'-P energy: -54.662 bonds (distance) P-C4' energy: -55.437 flat angles C4'-P-C4' energy: -60.561 flat angles P-C4'-P energy: -42.544 tors. eta vs tors. theta energy: -64.430 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -1031.152159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.152159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.152159 (E_RNA) where: Base-Base interactions energy: -604.889 where: short stacking energy: -244.557 Base-Backbone interact. energy: -1.403 local terms energy: -289.860588 where: bonds (distance) C4'-P energy: -56.176 bonds (distance) P-C4' energy: -68.474 flat angles C4'-P-C4' energy: -61.125 flat angles P-C4'-P energy: -36.184 tors. eta vs tors. theta energy: -67.902 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -976.503106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.503106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.703106 (E_RNA) where: Base-Base interactions energy: -563.419 where: short stacking energy: -242.174 Base-Backbone interact. energy: -0.963 local terms energy: -275.321967 where: bonds (distance) C4'-P energy: -51.142 bonds (distance) P-C4' energy: -58.822 flat angles C4'-P-C4' energy: -53.036 flat angles P-C4'-P energy: -34.760 tors. eta vs tors. theta energy: -77.563 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -910.569106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.569106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.769106 (E_RNA) where: Base-Base interactions energy: -521.376 where: short stacking energy: -232.722 Base-Backbone interact. energy: -2.261 local terms energy: -250.131825 where: bonds (distance) C4'-P energy: -45.364 bonds (distance) P-C4' energy: -48.108 flat angles C4'-P-C4' energy: -61.405 flat angles P-C4'-P energy: -37.920 tors. eta vs tors. theta energy: -57.334 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -902.068923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.068923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.268923 (E_RNA) where: Base-Base interactions energy: -492.377 where: short stacking energy: -204.059 Base-Backbone interact. energy: -0.797 local terms energy: -272.094688 where: bonds (distance) C4'-P energy: -48.048 bonds (distance) P-C4' energy: -56.098 flat angles C4'-P-C4' energy: -61.358 flat angles P-C4'-P energy: -43.257 tors. eta vs tors. theta energy: -63.333 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -815.899408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.899408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.299408 (E_RNA) where: Base-Base interactions energy: -447.900 where: short stacking energy: -184.805 Base-Backbone interact. energy: 0.852 local terms energy: -239.251252 where: bonds (distance) C4'-P energy: -62.060 bonds (distance) P-C4' energy: -51.143 flat angles C4'-P-C4' energy: -56.294 flat angles P-C4'-P energy: -22.541 tors. eta vs tors. theta energy: -47.214 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -814.507642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.507642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.307642 (E_RNA) where: Base-Base interactions energy: -458.807 where: short stacking energy: -177.921 Base-Backbone interact. energy: 4.760 local terms energy: -227.260791 where: bonds (distance) C4'-P energy: -48.113 bonds (distance) P-C4' energy: -47.528 flat angles C4'-P-C4' energy: -50.907 flat angles P-C4'-P energy: -41.170 tors. eta vs tors. theta energy: -39.544 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -777.404294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.404294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.404294 (E_RNA) where: Base-Base interactions energy: -432.698 where: short stacking energy: -192.784 Base-Backbone interact. energy: -0.510 local terms energy: -209.196356 where: bonds (distance) C4'-P energy: -35.002 bonds (distance) P-C4' energy: -47.396 flat angles C4'-P-C4' energy: -46.930 flat angles P-C4'-P energy: -39.562 tors. eta vs tors. theta energy: -40.308 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -727.319703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.319703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.519703 (E_RNA) where: Base-Base interactions energy: -388.170 where: short stacking energy: -160.500 Base-Backbone interact. energy: 0.179 local terms energy: -202.528702 where: bonds (distance) C4'-P energy: -35.166 bonds (distance) P-C4' energy: -49.724 flat angles C4'-P-C4' energy: -46.865 flat angles P-C4'-P energy: -30.678 tors. eta vs tors. theta energy: -40.096 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -676.601898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.601898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.601898 (E_RNA) where: Base-Base interactions energy: -353.673 where: short stacking energy: -150.709 Base-Backbone interact. energy: 0.836 local terms energy: -206.764665 where: bonds (distance) C4'-P energy: -43.157 bonds (distance) P-C4' energy: -52.257 flat angles C4'-P-C4' energy: -49.915 flat angles P-C4'-P energy: -32.645 tors. eta vs tors. theta energy: -28.792 Dist. restrs. and SS energy: -117.000 (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: 84 Temperature: 0.900000 Total energy: -1063.023570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.023570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.823570 (E_RNA) where: Base-Base interactions energy: -645.559 where: short stacking energy: -249.565 Base-Backbone interact. energy: -0.427 local terms energy: -283.837671 where: bonds (distance) C4'-P energy: -54.899 bonds (distance) P-C4' energy: -55.227 flat angles C4'-P-C4' energy: -58.228 flat angles P-C4'-P energy: -48.173 tors. eta vs tors. theta energy: -67.311 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -1039.902481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.902481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.102481 (E_RNA) where: Base-Base interactions energy: -614.158 where: short stacking energy: -247.814 Base-Backbone interact. energy: -0.706 local terms energy: -288.238809 where: bonds (distance) C4'-P energy: -46.580 bonds (distance) P-C4' energy: -56.307 flat angles C4'-P-C4' energy: -65.121 flat angles P-C4'-P energy: -40.435 tors. eta vs tors. theta energy: -79.796 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -993.457170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.457170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.257170 (E_RNA) where: Base-Base interactions energy: -573.752 where: short stacking energy: -248.435 Base-Backbone interact. energy: -0.264 local terms energy: -286.241151 where: bonds (distance) C4'-P energy: -59.611 bonds (distance) P-C4' energy: -57.477 flat angles C4'-P-C4' energy: -54.032 flat angles P-C4'-P energy: -39.130 tors. eta vs tors. theta energy: -75.991 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -904.030855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.030855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.230855 (E_RNA) where: Base-Base interactions energy: -533.155 where: short stacking energy: -220.679 Base-Backbone interact. energy: -0.351 local terms energy: -233.724324 where: bonds (distance) C4'-P energy: -47.232 bonds (distance) P-C4' energy: -40.866 flat angles C4'-P-C4' energy: -50.118 flat angles P-C4'-P energy: -40.293 tors. eta vs tors. theta energy: -55.215 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -845.017032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.017032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.217032 (E_RNA) where: Base-Base interactions energy: -464.362 where: short stacking energy: -199.343 Base-Backbone interact. energy: 0.587 local terms energy: -244.441899 where: bonds (distance) C4'-P energy: -39.959 bonds (distance) P-C4' energy: -55.542 flat angles C4'-P-C4' energy: -59.116 flat angles P-C4'-P energy: -39.063 tors. eta vs tors. theta energy: -50.761 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -889.405322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.405322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.005322 (E_RNA) where: Base-Base interactions energy: -506.944 where: short stacking energy: -232.850 Base-Backbone interact. energy: 0.396 local terms energy: -251.458037 where: bonds (distance) C4'-P energy: -43.700 bonds (distance) P-C4' energy: -57.034 flat angles C4'-P-C4' energy: -54.135 flat angles P-C4'-P energy: -33.122 tors. eta vs tors. theta energy: -63.467 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -784.227362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.227362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.427362 (E_RNA) where: Base-Base interactions energy: -419.463 where: short stacking energy: -174.567 Base-Backbone interact. energy: -1.220 local terms energy: -226.743678 where: bonds (distance) C4'-P energy: -52.556 bonds (distance) P-C4' energy: -30.376 flat angles C4'-P-C4' energy: -58.525 flat angles P-C4'-P energy: -44.285 tors. eta vs tors. theta energy: -41.001 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -763.493969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.493969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.693969 (E_RNA) where: Base-Base interactions energy: -437.083 where: short stacking energy: -175.844 Base-Backbone interact. energy: 2.492 local terms energy: -192.103499 where: bonds (distance) C4'-P energy: -32.765 bonds (distance) P-C4' energy: -49.931 flat angles C4'-P-C4' energy: -46.240 flat angles P-C4'-P energy: -29.379 tors. eta vs tors. theta energy: -33.788 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -768.384293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.384293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.384293 (E_RNA) where: Base-Base interactions energy: -399.782 where: short stacking energy: -172.982 Base-Backbone interact. energy: -1.004 local terms energy: -232.598204 where: bonds (distance) C4'-P energy: -41.294 bonds (distance) P-C4' energy: -49.938 flat angles C4'-P-C4' energy: -58.225 flat angles P-C4'-P energy: -37.126 tors. eta vs tors. theta energy: -46.015 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -648.052781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.052781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.252781 (E_RNA) where: Base-Base interactions energy: -344.335 where: short stacking energy: -145.324 Base-Backbone interact. energy: -0.493 local terms energy: -193.424983 where: bonds (distance) C4'-P energy: -44.572 bonds (distance) P-C4' energy: -46.152 flat angles C4'-P-C4' energy: -50.772 flat angles P-C4'-P energy: -28.142 tors. eta vs tors. theta energy: -23.787 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: 5 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -1074.993930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.993930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.193930 (E_RNA) where: Base-Base interactions energy: -657.324 where: short stacking energy: -241.943 Base-Backbone interact. energy: -0.357 local terms energy: -280.512424 where: bonds (distance) C4'-P energy: -48.222 bonds (distance) P-C4' energy: -61.987 flat angles C4'-P-C4' energy: -55.666 flat angles P-C4'-P energy: -47.882 tors. eta vs tors. theta energy: -66.756 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -1047.767996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.767996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.967996 (E_RNA) where: Base-Base interactions energy: -633.851 where: short stacking energy: -238.935 Base-Backbone interact. energy: -1.874 local terms energy: -275.243170 where: bonds (distance) C4'-P energy: -57.534 bonds (distance) P-C4' energy: -55.723 flat angles C4'-P-C4' energy: -57.646 flat angles P-C4'-P energy: -37.042 tors. eta vs tors. theta energy: -67.299 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -973.608069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.608069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.808069 (E_RNA) where: Base-Base interactions energy: -572.006 where: short stacking energy: -264.222 Base-Backbone interact. energy: -0.007 local terms energy: -264.794705 where: bonds (distance) C4'-P energy: -40.508 bonds (distance) P-C4' energy: -57.362 flat angles C4'-P-C4' energy: -59.016 flat angles P-C4'-P energy: -34.670 tors. eta vs tors. theta energy: -73.238 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -925.462984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.462984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.662984 (E_RNA) where: Base-Base interactions energy: -543.364 where: short stacking energy: -236.445 Base-Backbone interact. energy: 0.660 local terms energy: -245.958770 where: bonds (distance) C4'-P energy: -43.087 bonds (distance) P-C4' energy: -45.881 flat angles C4'-P-C4' energy: -59.897 flat angles P-C4'-P energy: -40.036 tors. eta vs tors. theta energy: -57.057 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -891.355588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.355588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.155588 (E_RNA) where: Base-Base interactions energy: -521.028 where: short stacking energy: -209.996 Base-Backbone interact. energy: -0.499 local terms energy: -236.628766 where: bonds (distance) C4'-P energy: -52.623 bonds (distance) P-C4' energy: -48.530 flat angles C4'-P-C4' energy: -49.077 flat angles P-C4'-P energy: -31.635 tors. eta vs tors. theta energy: -54.764 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -813.242304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.242304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.642304 (E_RNA) where: Base-Base interactions energy: -450.227 where: short stacking energy: -194.993 Base-Backbone interact. energy: -1.892 local terms energy: -231.523010 where: bonds (distance) C4'-P energy: -44.704 bonds (distance) P-C4' energy: -51.950 flat angles C4'-P-C4' energy: -53.288 flat angles P-C4'-P energy: -31.039 tors. eta vs tors. theta energy: -50.542 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -818.789574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.789574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.789574 (E_RNA) where: Base-Base interactions energy: -461.287 where: short stacking energy: -192.713 Base-Backbone interact. energy: 2.911 local terms energy: -225.412876 where: bonds (distance) C4'-P energy: -46.197 bonds (distance) P-C4' energy: -55.258 flat angles C4'-P-C4' energy: -57.340 flat angles P-C4'-P energy: -29.016 tors. eta vs tors. theta energy: -37.602 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -772.070121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.070121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.070121 (E_RNA) where: Base-Base interactions energy: -419.365 where: short stacking energy: -183.431 Base-Backbone interact. energy: 1.667 local terms energy: -219.371704 where: bonds (distance) C4'-P energy: -47.492 bonds (distance) P-C4' energy: -43.164 flat angles C4'-P-C4' energy: -51.963 flat angles P-C4'-P energy: -32.141 tors. eta vs tors. theta energy: -44.612 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -743.879165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.879165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.679165 (E_RNA) where: Base-Base interactions energy: -393.121 where: short stacking energy: -163.101 Base-Backbone interact. energy: 1.869 local terms energy: -219.428010 where: bonds (distance) C4'-P energy: -54.449 bonds (distance) P-C4' energy: -43.927 flat angles C4'-P-C4' energy: -54.674 flat angles P-C4'-P energy: -26.603 tors. eta vs tors. theta energy: -39.775 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -656.813081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.813081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.213081 (E_RNA) where: Base-Base interactions energy: -371.962 where: short stacking energy: -148.739 Base-Backbone interact. energy: -0.508 local terms energy: -181.743921 where: bonds (distance) C4'-P energy: -49.479 bonds (distance) P-C4' energy: -42.649 flat angles C4'-P-C4' energy: -44.699 flat angles P-C4'-P energy: -19.341 tors. eta vs tors. theta energy: -25.576 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: 5 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -1080.570756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.570756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.570756 (E_RNA) where: Base-Base interactions energy: -661.519 where: short stacking energy: -245.709 Base-Backbone interact. energy: -1.728 local terms energy: -282.324165 where: bonds (distance) C4'-P energy: -53.522 bonds (distance) P-C4' energy: -56.403 flat angles C4'-P-C4' energy: -61.334 flat angles P-C4'-P energy: -44.235 tors. eta vs tors. theta energy: -66.830 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -1043.934073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.934073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.734073 (E_RNA) where: Base-Base interactions energy: -637.767 where: short stacking energy: -243.753 Base-Backbone interact. energy: -1.364 local terms energy: -271.603144 where: bonds (distance) C4'-P energy: -51.838 bonds (distance) P-C4' energy: -53.524 flat angles C4'-P-C4' energy: -55.654 flat angles P-C4'-P energy: -38.624 tors. eta vs tors. theta energy: -71.963 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -966.763870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.763870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.963870 (E_RNA) where: Base-Base interactions energy: -551.635 where: short stacking energy: -248.765 Base-Backbone interact. energy: -0.644 local terms energy: -277.684616 where: bonds (distance) C4'-P energy: -55.689 bonds (distance) P-C4' energy: -49.017 flat angles C4'-P-C4' energy: -62.034 flat angles P-C4'-P energy: -41.462 tors. eta vs tors. theta energy: -69.482 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -951.124161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.124161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.124161 (E_RNA) where: Base-Base interactions energy: -539.834 where: short stacking energy: -235.440 Base-Backbone interact. energy: -0.241 local terms energy: -276.049670 where: bonds (distance) C4'-P energy: -51.931 bonds (distance) P-C4' energy: -59.594 flat angles C4'-P-C4' energy: -54.942 flat angles P-C4'-P energy: -43.416 tors. eta vs tors. theta energy: -66.167 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -863.723698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.723698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.323698 (E_RNA) where: Base-Base interactions energy: -480.263 where: short stacking energy: -194.698 Base-Backbone interact. energy: -1.762 local terms energy: -250.298485 where: bonds (distance) C4'-P energy: -42.354 bonds (distance) P-C4' energy: -53.661 flat angles C4'-P-C4' energy: -51.793 flat angles P-C4'-P energy: -43.874 tors. eta vs tors. theta energy: -58.616 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -851.509729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.509729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.509729 (E_RNA) where: Base-Base interactions energy: -484.349 where: short stacking energy: -205.079 Base-Backbone interact. energy: 1.998 local terms energy: -234.159093 where: bonds (distance) C4'-P energy: -38.955 bonds (distance) P-C4' energy: -51.973 flat angles C4'-P-C4' energy: -57.721 flat angles P-C4'-P energy: -24.432 tors. eta vs tors. theta energy: -61.079 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -841.308043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.308043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.908043 (E_RNA) where: Base-Base interactions energy: -467.173 where: short stacking energy: -197.527 Base-Backbone interact. energy: -0.480 local terms energy: -242.255707 where: bonds (distance) C4'-P energy: -47.075 bonds (distance) P-C4' energy: -58.673 flat angles C4'-P-C4' energy: -47.606 flat angles P-C4'-P energy: -31.492 tors. eta vs tors. theta energy: -57.409 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -763.693340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.693340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.693340 (E_RNA) where: Base-Base interactions energy: -405.253 where: short stacking energy: -182.603 Base-Backbone interact. energy: 0.176 local terms energy: -223.616705 where: bonds (distance) C4'-P energy: -45.148 bonds (distance) P-C4' energy: -48.373 flat angles C4'-P-C4' energy: -54.794 flat angles P-C4'-P energy: -33.932 tors. eta vs tors. theta energy: -41.369 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -768.966861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.966861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.166861 (E_RNA) where: Base-Base interactions energy: -430.766 where: short stacking energy: -199.331 Base-Backbone interact. energy: -0.422 local terms energy: -200.979023 where: bonds (distance) C4'-P energy: -42.247 bonds (distance) P-C4' energy: -32.789 flat angles C4'-P-C4' energy: -48.590 flat angles P-C4'-P energy: -30.740 tors. eta vs tors. theta energy: -46.613 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -634.083431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.083431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.483431 (E_RNA) where: Base-Base interactions energy: -325.706 where: short stacking energy: -136.094 Base-Backbone interact. energy: -0.246 local terms energy: -205.531043 where: bonds (distance) C4'-P energy: -47.326 bonds (distance) P-C4' energy: -54.028 flat angles C4'-P-C4' energy: -58.614 flat angles P-C4'-P energy: -24.470 tors. eta vs tors. theta energy: -21.093 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: 5 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -1085.751154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.751154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.951154 (E_RNA) where: Base-Base interactions energy: -665.580 where: short stacking energy: -261.950 Base-Backbone interact. energy: -1.458 local terms energy: -281.913424 where: bonds (distance) C4'-P energy: -55.193 bonds (distance) P-C4' energy: -56.285 flat angles C4'-P-C4' energy: -70.212 flat angles P-C4'-P energy: -39.788 tors. eta vs tors. theta energy: -60.435 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -1066.250265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.250265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.250265 (E_RNA) where: Base-Base interactions energy: -645.549 where: short stacking energy: -245.756 Base-Backbone interact. energy: 3.273 local terms energy: -288.974405 where: bonds (distance) C4'-P energy: -60.519 bonds (distance) P-C4' energy: -53.017 flat angles C4'-P-C4' energy: -59.448 flat angles P-C4'-P energy: -40.250 tors. eta vs tors. theta energy: -75.740 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -968.052057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.052057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.252057 (E_RNA) where: Base-Base interactions energy: -561.874 where: short stacking energy: -236.046 Base-Backbone interact. energy: -0.936 local terms energy: -268.442719 where: bonds (distance) C4'-P energy: -53.221 bonds (distance) P-C4' energy: -49.235 flat angles C4'-P-C4' energy: -51.199 flat angles P-C4'-P energy: -40.461 tors. eta vs tors. theta energy: -74.327 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -972.397238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.397238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.197238 (E_RNA) where: Base-Base interactions energy: -570.165 where: short stacking energy: -248.868 Base-Backbone interact. energy: -0.554 local terms energy: -268.478783 where: bonds (distance) C4'-P energy: -53.971 bonds (distance) P-C4' energy: -56.944 flat angles C4'-P-C4' energy: -51.414 flat angles P-C4'-P energy: -37.923 tors. eta vs tors. theta energy: -68.226 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -910.113414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.113414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.113414 (E_RNA) where: Base-Base interactions energy: -516.185 where: short stacking energy: -221.353 Base-Backbone interact. energy: -2.523 local terms energy: -256.405297 where: bonds (distance) C4'-P energy: -45.310 bonds (distance) P-C4' energy: -63.066 flat angles C4'-P-C4' energy: -49.218 flat angles P-C4'-P energy: -41.555 tors. eta vs tors. theta energy: -57.256 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -861.802582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.802582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.002582 (E_RNA) where: Base-Base interactions energy: -479.482 where: short stacking energy: -198.758 Base-Backbone interact. energy: -1.004 local terms energy: -244.516636 where: bonds (distance) C4'-P energy: -44.471 bonds (distance) P-C4' energy: -54.142 flat angles C4'-P-C4' energy: -53.567 flat angles P-C4'-P energy: -33.835 tors. eta vs tors. theta energy: -58.502 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -847.580126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.580126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.180126 (E_RNA) where: Base-Base interactions energy: -475.812 where: short stacking energy: -204.549 Base-Backbone interact. energy: 0.079 local terms energy: -240.446781 where: bonds (distance) C4'-P energy: -43.950 bonds (distance) P-C4' energy: -51.616 flat angles C4'-P-C4' energy: -58.933 flat angles P-C4'-P energy: -32.217 tors. eta vs tors. theta energy: -53.732 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -801.120119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.120119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.920119 (E_RNA) where: Base-Base interactions energy: -456.198 where: short stacking energy: -190.002 Base-Backbone interact. energy: -2.132 local terms energy: -209.589526 where: bonds (distance) C4'-P energy: -34.761 bonds (distance) P-C4' energy: -47.838 flat angles C4'-P-C4' energy: -47.933 flat angles P-C4'-P energy: -31.899 tors. eta vs tors. theta energy: -47.159 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -739.515671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.515671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.115671 (E_RNA) where: Base-Base interactions energy: -397.403 where: short stacking energy: -166.212 Base-Backbone interact. energy: -0.915 local terms energy: -209.797283 where: bonds (distance) C4'-P energy: -43.105 bonds (distance) P-C4' energy: -46.568 flat angles C4'-P-C4' energy: -49.014 flat angles P-C4'-P energy: -32.560 tors. eta vs tors. theta energy: -38.550 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -640.364570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.364570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.164570 (E_RNA) where: Base-Base interactions energy: -338.925 where: short stacking energy: -153.703 Base-Backbone interact. energy: 0.307 local terms energy: -195.546596 where: bonds (distance) C4'-P energy: -37.446 bonds (distance) P-C4' energy: -45.620 flat angles C4'-P-C4' energy: -52.879 flat angles P-C4'-P energy: -38.420 tors. eta vs tors. theta energy: -21.181 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: 88 Temperature: 0.900000 Total energy: -1064.038469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.038469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.238469 (E_RNA) where: Base-Base interactions energy: -633.370 where: short stacking energy: -246.683 Base-Backbone interact. energy: -0.714 local terms energy: -293.153536 where: bonds (distance) C4'-P energy: -52.996 bonds (distance) P-C4' energy: -59.440 flat angles C4'-P-C4' energy: -61.937 flat angles P-C4'-P energy: -42.196 tors. eta vs tors. theta energy: -76.584 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -1057.444224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.444224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.244224 (E_RNA) where: Base-Base interactions energy: -630.958 where: short stacking energy: -252.598 Base-Backbone interact. energy: -0.571 local terms energy: -292.715343 where: bonds (distance) C4'-P energy: -54.771 bonds (distance) P-C4' energy: -61.868 flat angles C4'-P-C4' energy: -59.416 flat angles P-C4'-P energy: -49.231 tors. eta vs tors. theta energy: -67.429 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -979.045312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.045312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.845312 (E_RNA) where: Base-Base interactions energy: -566.687 where: short stacking energy: -245.697 Base-Backbone interact. energy: -0.708 local terms energy: -278.449890 where: bonds (distance) C4'-P energy: -50.771 bonds (distance) P-C4' energy: -62.383 flat angles C4'-P-C4' energy: -58.054 flat angles P-C4'-P energy: -44.548 tors. eta vs tors. theta energy: -62.695 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -946.063685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.063685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.863685 (E_RNA) where: Base-Base interactions energy: -552.343 where: short stacking energy: -236.014 Base-Backbone interact. energy: -1.301 local terms energy: -259.219070 where: bonds (distance) C4'-P energy: -52.327 bonds (distance) P-C4' energy: -52.597 flat angles C4'-P-C4' energy: -50.957 flat angles P-C4'-P energy: -38.543 tors. eta vs tors. theta energy: -64.795 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -862.105107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.105107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.105107 (E_RNA) where: Base-Base interactions energy: -490.894 where: short stacking energy: -220.725 Base-Backbone interact. energy: 0.696 local terms energy: -236.907096 where: bonds (distance) C4'-P energy: -50.912 bonds (distance) P-C4' energy: -55.440 flat angles C4'-P-C4' energy: -46.572 flat angles P-C4'-P energy: -25.586 tors. eta vs tors. theta energy: -58.396 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -861.999928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.999928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.999928 (E_RNA) where: Base-Base interactions energy: -478.830 where: short stacking energy: -199.060 Base-Backbone interact. energy: -0.786 local terms energy: -247.384103 where: bonds (distance) C4'-P energy: -46.632 bonds (distance) P-C4' energy: -55.706 flat angles C4'-P-C4' energy: -56.454 flat angles P-C4'-P energy: -40.645 tors. eta vs tors. theta energy: -47.946 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -850.462729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.462729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.262729 (E_RNA) where: Base-Base interactions energy: -474.310 where: short stacking energy: -224.864 Base-Backbone interact. energy: -0.857 local terms energy: -242.095177 where: bonds (distance) C4'-P energy: -49.490 bonds (distance) P-C4' energy: -48.352 flat angles C4'-P-C4' energy: -62.097 flat angles P-C4'-P energy: -28.898 tors. eta vs tors. theta energy: -53.258 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -809.505728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.505728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.705728 (E_RNA) where: Base-Base interactions energy: -447.610 where: short stacking energy: -200.760 Base-Backbone interact. energy: -1.978 local terms energy: -223.117883 where: bonds (distance) C4'-P energy: -50.937 bonds (distance) P-C4' energy: -40.483 flat angles C4'-P-C4' energy: -44.515 flat angles P-C4'-P energy: -37.058 tors. eta vs tors. theta energy: -50.125 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -752.393483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.393483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.993483 (E_RNA) where: Base-Base interactions energy: -412.831 where: short stacking energy: -170.857 Base-Backbone interact. energy: -0.359 local terms energy: -207.803697 where: bonds (distance) C4'-P energy: -52.829 bonds (distance) P-C4' energy: -44.535 flat angles C4'-P-C4' energy: -50.703 flat angles P-C4'-P energy: -23.059 tors. eta vs tors. theta energy: -36.678 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -635.675414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.675414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.275414 (E_RNA) where: Base-Base interactions energy: -335.505 where: short stacking energy: -152.680 Base-Backbone interact. energy: 1.493 local terms energy: -188.264001 where: bonds (distance) C4'-P energy: -48.175 bonds (distance) P-C4' energy: -37.153 flat angles C4'-P-C4' energy: -46.838 flat angles P-C4'-P energy: -29.643 tors. eta vs tors. theta energy: -26.455 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: 89 Temperature: 0.900000 Total energy: -1083.398105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.398105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.598105 (E_RNA) where: Base-Base interactions energy: -648.647 where: short stacking energy: -258.757 Base-Backbone interact. energy: -1.446 local terms energy: -296.505461 where: bonds (distance) C4'-P energy: -57.122 bonds (distance) P-C4' energy: -58.096 flat angles C4'-P-C4' energy: -57.988 flat angles P-C4'-P energy: -49.196 tors. eta vs tors. theta energy: -74.103 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -1075.098093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.098093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.098093 (E_RNA) where: Base-Base interactions energy: -664.289 where: short stacking energy: -249.565 Base-Backbone interact. energy: 0.934 local terms energy: -276.743035 where: bonds (distance) C4'-P energy: -51.743 bonds (distance) P-C4' energy: -48.257 flat angles C4'-P-C4' energy: -59.846 flat angles P-C4'-P energy: -49.433 tors. eta vs tors. theta energy: -67.464 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -966.648079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.648079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.648079 (E_RNA) where: Base-Base interactions energy: -553.605 where: short stacking energy: -248.871 Base-Backbone interact. energy: -0.491 local terms energy: -277.552427 where: bonds (distance) C4'-P energy: -50.884 bonds (distance) P-C4' energy: -65.672 flat angles C4'-P-C4' energy: -62.029 flat angles P-C4'-P energy: -29.926 tors. eta vs tors. theta energy: -69.042 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -954.009466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.009466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.009466 (E_RNA) where: Base-Base interactions energy: -564.339 where: short stacking energy: -224.726 Base-Backbone interact. energy: -0.102 local terms energy: -254.568020 where: bonds (distance) C4'-P energy: -49.541 bonds (distance) P-C4' energy: -53.741 flat angles C4'-P-C4' energy: -62.042 flat angles P-C4'-P energy: -30.042 tors. eta vs tors. theta energy: -59.202 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -902.943101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.943101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.143101 (E_RNA) where: Base-Base interactions energy: -502.992 where: short stacking energy: -210.531 Base-Backbone interact. energy: -0.645 local terms energy: -262.506528 where: bonds (distance) C4'-P energy: -56.398 bonds (distance) P-C4' energy: -52.165 flat angles C4'-P-C4' energy: -56.463 flat angles P-C4'-P energy: -32.024 tors. eta vs tors. theta energy: -65.456 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -868.669015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.669015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.669015 (E_RNA) where: Base-Base interactions energy: -502.818 where: short stacking energy: -221.897 Base-Backbone interact. energy: -1.366 local terms energy: -229.485255 where: bonds (distance) C4'-P energy: -41.240 bonds (distance) P-C4' energy: -42.746 flat angles C4'-P-C4' energy: -56.116 flat angles P-C4'-P energy: -32.539 tors. eta vs tors. theta energy: -56.844 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -846.374278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.374278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.174278 (E_RNA) where: Base-Base interactions energy: -480.393 where: short stacking energy: -198.773 Base-Backbone interact. energy: 0.071 local terms energy: -232.853000 where: bonds (distance) C4'-P energy: -47.644 bonds (distance) P-C4' energy: -48.381 flat angles C4'-P-C4' energy: -44.044 flat angles P-C4'-P energy: -39.645 tors. eta vs tors. theta energy: -53.140 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -808.646015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.646015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.846015 (E_RNA) where: Base-Base interactions energy: -438.394 where: short stacking energy: -197.888 Base-Backbone interact. energy: -1.652 local terms energy: -231.799829 where: bonds (distance) C4'-P energy: -56.086 bonds (distance) P-C4' energy: -42.407 flat angles C4'-P-C4' energy: -58.014 flat angles P-C4'-P energy: -27.462 tors. eta vs tors. theta energy: -47.832 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -756.518214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.518214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.518214 (E_RNA) where: Base-Base interactions energy: -408.676 where: short stacking energy: -168.976 Base-Backbone interact. energy: 3.950 local terms energy: -216.791914 where: bonds (distance) C4'-P energy: -48.180 bonds (distance) P-C4' energy: -46.807 flat angles C4'-P-C4' energy: -48.016 flat angles P-C4'-P energy: -34.297 tors. eta vs tors. theta energy: -39.492 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -645.836836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.836836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.436836 (E_RNA) where: Base-Base interactions energy: -319.627 where: short stacking energy: -136.108 Base-Backbone interact. energy: -0.385 local terms energy: -212.424814 where: bonds (distance) C4'-P energy: -54.883 bonds (distance) P-C4' energy: -55.783 flat angles C4'-P-C4' energy: -46.936 flat angles P-C4'-P energy: -33.372 tors. eta vs tors. theta energy: -21.451 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: 90 Temperature: 0.900000 Total energy: -1068.880693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.880693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.880693 (E_RNA) where: Base-Base interactions energy: -645.747 where: short stacking energy: -258.546 Base-Backbone interact. energy: -1.441 local terms energy: -286.692695 where: bonds (distance) C4'-P energy: -49.184 bonds (distance) P-C4' energy: -55.657 flat angles C4'-P-C4' energy: -63.792 flat angles P-C4'-P energy: -42.027 tors. eta vs tors. theta energy: -76.033 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -1068.089894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.089894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.089894 (E_RNA) where: Base-Base interactions energy: -645.860 where: short stacking energy: -255.390 Base-Backbone interact. energy: -0.144 local terms energy: -287.085962 where: bonds (distance) C4'-P energy: -49.769 bonds (distance) P-C4' energy: -59.698 flat angles C4'-P-C4' energy: -63.660 flat angles P-C4'-P energy: -43.796 tors. eta vs tors. theta energy: -70.162 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -957.797682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.797682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.997682 (E_RNA) where: Base-Base interactions energy: -559.263 where: short stacking energy: -239.342 Base-Backbone interact. energy: -0.930 local terms energy: -260.804611 where: bonds (distance) C4'-P energy: -52.535 bonds (distance) P-C4' energy: -53.639 flat angles C4'-P-C4' energy: -50.984 flat angles P-C4'-P energy: -38.055 tors. eta vs tors. theta energy: -65.591 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -954.941074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.941074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.941074 (E_RNA) where: Base-Base interactions energy: -552.165 where: short stacking energy: -233.486 Base-Backbone interact. energy: -1.455 local terms energy: -266.321370 where: bonds (distance) C4'-P energy: -46.747 bonds (distance) P-C4' energy: -53.372 flat angles C4'-P-C4' energy: -61.743 flat angles P-C4'-P energy: -37.640 tors. eta vs tors. theta energy: -66.819 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -914.621914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.621914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.421914 (E_RNA) where: Base-Base interactions energy: -524.834 where: short stacking energy: -228.169 Base-Backbone interact. energy: -0.248 local terms energy: -256.339843 where: bonds (distance) C4'-P energy: -52.586 bonds (distance) P-C4' energy: -51.890 flat angles C4'-P-C4' energy: -54.108 flat angles P-C4'-P energy: -37.417 tors. eta vs tors. theta energy: -60.339 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -893.838996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.838996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.638996 (E_RNA) where: Base-Base interactions energy: -509.114 where: short stacking energy: -243.406 Base-Backbone interact. energy: -0.929 local terms energy: -250.595983 where: bonds (distance) C4'-P energy: -44.251 bonds (distance) P-C4' energy: -44.703 flat angles C4'-P-C4' energy: -58.829 flat angles P-C4'-P energy: -36.013 tors. eta vs tors. theta energy: -66.800 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -875.854904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.854904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.854904 (E_RNA) where: Base-Base interactions energy: -500.396 where: short stacking energy: -208.519 Base-Backbone interact. energy: -0.266 local terms energy: -240.192853 where: bonds (distance) C4'-P energy: -46.755 bonds (distance) P-C4' energy: -37.070 flat angles C4'-P-C4' energy: -55.883 flat angles P-C4'-P energy: -44.959 tors. eta vs tors. theta energy: -55.525 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -824.724377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.724377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.324377 (E_RNA) where: Base-Base interactions energy: -459.870 where: short stacking energy: -193.909 Base-Backbone interact. energy: -0.452 local terms energy: -233.002280 where: bonds (distance) C4'-P energy: -51.217 bonds (distance) P-C4' energy: -54.364 flat angles C4'-P-C4' energy: -45.007 flat angles P-C4'-P energy: -38.580 tors. eta vs tors. theta energy: -43.834 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -753.022987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.022987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.422987 (E_RNA) where: Base-Base interactions energy: -427.938 where: short stacking energy: -178.261 Base-Backbone interact. energy: 1.883 local terms energy: -197.368080 where: bonds (distance) C4'-P energy: -35.934 bonds (distance) P-C4' energy: -47.376 flat angles C4'-P-C4' energy: -54.225 flat angles P-C4'-P energy: -29.504 tors. eta vs tors. theta energy: -30.330 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -622.463747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.463747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.863747 (E_RNA) where: Base-Base interactions energy: -340.840 where: short stacking energy: -138.758 Base-Backbone interact. energy: -0.416 local terms energy: -169.608081 where: bonds (distance) C4'-P energy: -39.892 bonds (distance) P-C4' energy: -45.670 flat angles C4'-P-C4' energy: -41.882 flat angles P-C4'-P energy: -17.325 tors. eta vs tors. theta energy: -24.839 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: 91 Temperature: 0.900000 Total energy: -1075.161208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.161208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.961208 (E_RNA) where: Base-Base interactions energy: -644.248 where: short stacking energy: -257.310 Base-Backbone interact. energy: -0.563 local terms energy: -297.150519 where: bonds (distance) C4'-P energy: -51.676 bonds (distance) P-C4' energy: -61.624 flat angles C4'-P-C4' energy: -63.372 flat angles P-C4'-P energy: -45.030 tors. eta vs tors. theta energy: -75.448 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -1060.728501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.728501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.128501 (E_RNA) where: Base-Base interactions energy: -650.976 where: short stacking energy: -254.111 Base-Backbone interact. energy: 2.731 local terms energy: -282.883040 where: bonds (distance) C4'-P energy: -53.425 bonds (distance) P-C4' energy: -55.695 flat angles C4'-P-C4' energy: -64.214 flat angles P-C4'-P energy: -39.603 tors. eta vs tors. theta energy: -69.946 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -967.213139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.213139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.013139 (E_RNA) where: Base-Base interactions energy: -563.125 where: short stacking energy: -249.880 Base-Backbone interact. energy: -0.345 local terms energy: -270.542952 where: bonds (distance) C4'-P energy: -46.714 bonds (distance) P-C4' energy: -52.006 flat angles C4'-P-C4' energy: -61.356 flat angles P-C4'-P energy: -38.132 tors. eta vs tors. theta energy: -72.335 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -961.663341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.663341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.463341 (E_RNA) where: Base-Base interactions energy: -562.961 where: short stacking energy: -262.036 Base-Backbone interact. energy: -0.273 local terms energy: -265.229144 where: bonds (distance) C4'-P energy: -46.224 bonds (distance) P-C4' energy: -53.563 flat angles C4'-P-C4' energy: -63.542 flat angles P-C4'-P energy: -33.382 tors. eta vs tors. theta energy: -68.518 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -935.501220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.501220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.501220 (E_RNA) where: Base-Base interactions energy: -546.651 where: short stacking energy: -232.447 Base-Backbone interact. energy: -1.189 local terms energy: -252.661351 where: bonds (distance) C4'-P energy: -47.272 bonds (distance) P-C4' energy: -54.041 flat angles C4'-P-C4' energy: -58.384 flat angles P-C4'-P energy: -30.333 tors. eta vs tors. theta energy: -62.631 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -916.045796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.045796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.045796 (E_RNA) where: Base-Base interactions energy: -534.920 where: short stacking energy: -237.482 Base-Backbone interact. energy: -1.101 local terms energy: -245.024087 where: bonds (distance) C4'-P energy: -47.201 bonds (distance) P-C4' energy: -46.188 flat angles C4'-P-C4' energy: -53.797 flat angles P-C4'-P energy: -40.443 tors. eta vs tors. theta energy: -57.395 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -820.035248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.035248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.435248 (E_RNA) where: Base-Base interactions energy: -469.253 where: short stacking energy: -201.312 Base-Backbone interact. energy: 0.957 local terms energy: -222.139248 where: bonds (distance) C4'-P energy: -44.511 bonds (distance) P-C4' energy: -46.067 flat angles C4'-P-C4' energy: -47.203 flat angles P-C4'-P energy: -35.362 tors. eta vs tors. theta energy: -48.997 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -811.322002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.322002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.322002 (E_RNA) where: Base-Base interactions energy: -452.367 where: short stacking energy: -185.356 Base-Backbone interact. energy: -0.810 local terms energy: -223.144941 where: bonds (distance) C4'-P energy: -52.981 bonds (distance) P-C4' energy: -49.467 flat angles C4'-P-C4' energy: -45.068 flat angles P-C4'-P energy: -33.710 tors. eta vs tors. theta energy: -41.918 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -798.381735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.381735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.381735 (E_RNA) where: Base-Base interactions energy: -437.905 where: short stacking energy: -198.756 Base-Backbone interact. energy: -0.721 local terms energy: -224.755905 where: bonds (distance) C4'-P energy: -48.409 bonds (distance) P-C4' energy: -51.235 flat angles C4'-P-C4' energy: -50.259 flat angles P-C4'-P energy: -20.928 tors. eta vs tors. theta energy: -53.924 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -653.081531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.081531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.281531 (E_RNA) where: Base-Base interactions energy: -344.394 where: short stacking energy: -137.960 Base-Backbone interact. energy: -0.577 local terms energy: -189.309743 where: bonds (distance) C4'-P energy: -56.330 bonds (distance) P-C4' energy: -52.006 flat angles C4'-P-C4' energy: -28.183 flat angles P-C4'-P energy: -31.005 tors. eta vs tors. theta energy: -21.786 Dist. restrs. and SS energy: -118.800 (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: 92 Temperature: 0.900000 Total energy: -1079.158508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.158508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.358508 (E_RNA) where: Base-Base interactions energy: -653.109 where: short stacking energy: -248.414 Base-Backbone interact. energy: -0.707 local terms energy: -288.542183 where: bonds (distance) C4'-P energy: -59.830 bonds (distance) P-C4' energy: -53.524 flat angles C4'-P-C4' energy: -66.474 flat angles P-C4'-P energy: -39.086 tors. eta vs tors. theta energy: -69.629 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -1049.298047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.298047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.698047 (E_RNA) where: Base-Base interactions energy: -650.928 where: short stacking energy: -258.327 Base-Backbone interact. energy: -0.848 local terms energy: -267.921494 where: bonds (distance) C4'-P energy: -47.944 bonds (distance) P-C4' energy: -51.695 flat angles C4'-P-C4' energy: -53.635 flat angles P-C4'-P energy: -43.282 tors. eta vs tors. theta energy: -71.366 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -968.928129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.928129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.328129 (E_RNA) where: Base-Base interactions energy: -542.941 where: short stacking energy: -223.208 Base-Backbone interact. energy: -1.467 local terms energy: -294.919375 where: bonds (distance) C4'-P energy: -58.849 bonds (distance) P-C4' energy: -60.020 flat angles C4'-P-C4' energy: -62.345 flat angles P-C4'-P energy: -45.087 tors. eta vs tors. theta energy: -68.618 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -948.712309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.712309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.712309 (E_RNA) where: Base-Base interactions energy: -534.451 where: short stacking energy: -233.011 Base-Backbone interact. energy: 0.948 local terms energy: -280.208716 where: bonds (distance) C4'-P energy: -49.094 bonds (distance) P-C4' energy: -54.268 flat angles C4'-P-C4' energy: -62.226 flat angles P-C4'-P energy: -36.583 tors. eta vs tors. theta energy: -78.039 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -935.165245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.165245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.165245 (E_RNA) where: Base-Base interactions energy: -552.801 where: short stacking energy: -232.664 Base-Backbone interact. energy: -2.419 local terms energy: -244.944852 where: bonds (distance) C4'-P energy: -49.691 bonds (distance) P-C4' energy: -46.532 flat angles C4'-P-C4' energy: -48.647 flat angles P-C4'-P energy: -37.421 tors. eta vs tors. theta energy: -62.654 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -900.658151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.658151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.658151 (E_RNA) where: Base-Base interactions energy: -519.341 where: short stacking energy: -203.171 Base-Backbone interact. energy: 0.933 local terms energy: -247.249869 where: bonds (distance) C4'-P energy: -41.519 bonds (distance) P-C4' energy: -51.788 flat angles C4'-P-C4' energy: -57.393 flat angles P-C4'-P energy: -41.939 tors. eta vs tors. theta energy: -54.611 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -800.146206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.146206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.146206 (E_RNA) where: Base-Base interactions energy: -441.869 where: short stacking energy: -174.009 Base-Backbone interact. energy: -1.121 local terms energy: -222.156408 where: bonds (distance) C4'-P energy: -52.483 bonds (distance) P-C4' energy: -53.173 flat angles C4'-P-C4' energy: -46.050 flat angles P-C4'-P energy: -30.416 tors. eta vs tors. theta energy: -40.035 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -796.984692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.984692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.384692 (E_RNA) where: Base-Base interactions energy: -438.930 where: short stacking energy: -195.519 Base-Backbone interact. energy: -1.424 local terms energy: -227.030732 where: bonds (distance) C4'-P energy: -45.793 bonds (distance) P-C4' energy: -52.601 flat angles C4'-P-C4' energy: -39.608 flat angles P-C4'-P energy: -39.419 tors. eta vs tors. theta energy: -49.609 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -795.105191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.105191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.305191 (E_RNA) where: Base-Base interactions energy: -449.606 where: short stacking energy: -186.353 Base-Backbone interact. energy: 0.933 local terms energy: -209.632619 where: bonds (distance) C4'-P energy: -35.438 bonds (distance) P-C4' energy: -45.937 flat angles C4'-P-C4' energy: -53.482 flat angles P-C4'-P energy: -32.114 tors. eta vs tors. theta energy: -42.661 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -730.977788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.977788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.177788 (E_RNA) where: Base-Base interactions energy: -389.000 where: short stacking energy: -149.075 Base-Backbone interact. energy: 0.078 local terms energy: -205.256433 where: bonds (distance) C4'-P energy: -50.326 bonds (distance) P-C4' energy: -43.036 flat angles C4'-P-C4' energy: -49.634 flat angles P-C4'-P energy: -39.286 tors. eta vs tors. theta energy: -22.974 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -1078.434297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.434297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.634297 (E_RNA) where: Base-Base interactions energy: -655.177 where: short stacking energy: -258.777 Base-Backbone interact. energy: -0.584 local terms energy: -285.872604 where: bonds (distance) C4'-P energy: -51.478 bonds (distance) P-C4' energy: -61.555 flat angles C4'-P-C4' energy: -60.468 flat angles P-C4'-P energy: -40.146 tors. eta vs tors. theta energy: -72.226 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -1030.452373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.452373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.652373 (E_RNA) where: Base-Base interactions energy: -619.173 where: short stacking energy: -261.386 Base-Backbone interact. energy: -1.090 local terms energy: -273.389339 where: bonds (distance) C4'-P energy: -53.851 bonds (distance) P-C4' energy: -54.327 flat angles C4'-P-C4' energy: -59.567 flat angles P-C4'-P energy: -34.164 tors. eta vs tors. theta energy: -71.481 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -941.473176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.473176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.073176 (E_RNA) where: Base-Base interactions energy: -531.625 where: short stacking energy: -247.169 Base-Backbone interact. energy: -0.755 local terms energy: -277.693978 where: bonds (distance) C4'-P energy: -58.113 bonds (distance) P-C4' energy: -57.639 flat angles C4'-P-C4' energy: -56.045 flat angles P-C4'-P energy: -40.079 tors. eta vs tors. theta energy: -65.818 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -963.838193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.838193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.038193 (E_RNA) where: Base-Base interactions energy: -557.166 where: short stacking energy: -230.424 Base-Backbone interact. energy: 1.158 local terms energy: -271.030297 where: bonds (distance) C4'-P energy: -48.128 bonds (distance) P-C4' energy: -56.913 flat angles C4'-P-C4' energy: -61.543 flat angles P-C4'-P energy: -37.059 tors. eta vs tors. theta energy: -67.387 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -906.190603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.190603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.990603 (E_RNA) where: Base-Base interactions energy: -511.783 where: short stacking energy: -210.381 Base-Backbone interact. energy: -0.603 local terms energy: -260.604332 where: bonds (distance) C4'-P energy: -47.834 bonds (distance) P-C4' energy: -51.503 flat angles C4'-P-C4' energy: -63.098 flat angles P-C4'-P energy: -33.715 tors. eta vs tors. theta energy: -64.454 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -890.783049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.783049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.383049 (E_RNA) where: Base-Base interactions energy: -517.077 where: short stacking energy: -193.640 Base-Backbone interact. energy: 3.639 local terms energy: -245.944112 where: bonds (distance) C4'-P energy: -50.830 bonds (distance) P-C4' energy: -51.378 flat angles C4'-P-C4' energy: -52.095 flat angles P-C4'-P energy: -38.692 tors. eta vs tors. theta energy: -52.949 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -819.609094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.609094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.809094 (E_RNA) where: Base-Base interactions energy: -434.468 where: short stacking energy: -184.647 Base-Backbone interact. energy: 1.688 local terms energy: -250.028683 where: bonds (distance) C4'-P energy: -54.253 bonds (distance) P-C4' energy: -47.699 flat angles C4'-P-C4' energy: -53.633 flat angles P-C4'-P energy: -42.131 tors. eta vs tors. theta energy: -52.313 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -770.992153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.992153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.592153 (E_RNA) where: Base-Base interactions energy: -430.012 where: short stacking energy: -174.208 Base-Backbone interact. energy: -1.067 local terms energy: -208.512829 where: bonds (distance) C4'-P energy: -41.597 bonds (distance) P-C4' energy: -43.868 flat angles C4'-P-C4' energy: -53.488 flat angles P-C4'-P energy: -32.490 tors. eta vs tors. theta energy: -37.070 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -747.312372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.312372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.712372 (E_RNA) where: Base-Base interactions energy: -417.420 where: short stacking energy: -169.657 Base-Backbone interact. energy: -0.622 local terms energy: -199.670303 where: bonds (distance) C4'-P energy: -41.022 bonds (distance) P-C4' energy: -39.733 flat angles C4'-P-C4' energy: -48.918 flat angles P-C4'-P energy: -27.653 tors. eta vs tors. theta energy: -42.345 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -728.495511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.495511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.495511 (E_RNA) where: Base-Base interactions energy: -392.718 where: short stacking energy: -167.904 Base-Backbone interact. energy: -0.349 local terms energy: -200.429147 where: bonds (distance) C4'-P energy: -43.834 bonds (distance) P-C4' energy: -49.526 flat angles C4'-P-C4' energy: -47.517 flat angles P-C4'-P energy: -26.203 tors. eta vs tors. theta energy: -33.348 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -1065.478071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.478071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.078071 (E_RNA) where: Base-Base interactions energy: -628.995 where: short stacking energy: -241.386 Base-Backbone interact. energy: -0.850 local terms energy: -304.233080 where: bonds (distance) C4'-P energy: -56.802 bonds (distance) P-C4' energy: -60.721 flat angles C4'-P-C4' energy: -66.494 flat angles P-C4'-P energy: -45.791 tors. eta vs tors. theta energy: -74.425 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -1060.165536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.165536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.965536 (E_RNA) where: Base-Base interactions energy: -634.799 where: short stacking energy: -255.609 Base-Backbone interact. energy: -0.670 local terms energy: -291.496255 where: bonds (distance) C4'-P energy: -58.410 bonds (distance) P-C4' energy: -56.073 flat angles C4'-P-C4' energy: -61.344 flat angles P-C4'-P energy: -45.017 tors. eta vs tors. theta energy: -70.653 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -995.275729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.275729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.275729 (E_RNA) where: Base-Base interactions energy: -578.777 where: short stacking energy: -256.618 Base-Backbone interact. energy: -1.132 local terms energy: -280.366188 where: bonds (distance) C4'-P energy: -56.365 bonds (distance) P-C4' energy: -54.098 flat angles C4'-P-C4' energy: -64.972 flat angles P-C4'-P energy: -35.004 tors. eta vs tors. theta energy: -69.927 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -904.580007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.580007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.580007 (E_RNA) where: Base-Base interactions energy: -512.843 where: short stacking energy: -231.666 Base-Backbone interact. energy: -0.576 local terms energy: -256.160243 where: bonds (distance) C4'-P energy: -47.989 bonds (distance) P-C4' energy: -51.723 flat angles C4'-P-C4' energy: -53.973 flat angles P-C4'-P energy: -43.364 tors. eta vs tors. theta energy: -59.110 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -919.990276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.990276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.590276 (E_RNA) where: Base-Base interactions energy: -542.404 where: short stacking energy: -225.716 Base-Backbone interact. energy: 1.480 local terms energy: -247.666754 where: bonds (distance) C4'-P energy: -48.224 bonds (distance) P-C4' energy: -47.478 flat angles C4'-P-C4' energy: -52.481 flat angles P-C4'-P energy: -34.204 tors. eta vs tors. theta energy: -65.280 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -900.349095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.349095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.749095 (E_RNA) where: Base-Base interactions energy: -507.578 where: short stacking energy: -225.078 Base-Backbone interact. energy: -2.004 local terms energy: -261.166946 where: bonds (distance) C4'-P energy: -54.812 bonds (distance) P-C4' energy: -46.533 flat angles C4'-P-C4' energy: -61.651 flat angles P-C4'-P energy: -41.850 tors. eta vs tors. theta energy: -56.321 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -806.509200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.509200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.509200 (E_RNA) where: Base-Base interactions energy: -441.851 where: short stacking energy: -192.079 Base-Backbone interact. energy: -0.057 local terms energy: -229.601551 where: bonds (distance) C4'-P energy: -43.948 bonds (distance) P-C4' energy: -46.003 flat angles C4'-P-C4' energy: -53.483 flat angles P-C4'-P energy: -34.555 tors. eta vs tors. theta energy: -51.612 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -764.758004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.758004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.558004 (E_RNA) where: Base-Base interactions energy: -421.145 where: short stacking energy: -177.277 Base-Backbone interact. energy: -0.017 local terms energy: -210.395961 where: bonds (distance) C4'-P energy: -47.590 bonds (distance) P-C4' energy: -34.661 flat angles C4'-P-C4' energy: -51.996 flat angles P-C4'-P energy: -27.503 tors. eta vs tors. theta energy: -48.646 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -767.228453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.228453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.028453 (E_RNA) where: Base-Base interactions energy: -432.453 where: short stacking energy: -176.207 Base-Backbone interact. energy: -2.061 local terms energy: -199.514497 where: bonds (distance) C4'-P energy: -40.173 bonds (distance) P-C4' energy: -49.743 flat angles C4'-P-C4' energy: -45.024 flat angles P-C4'-P energy: -9.582 tors. eta vs tors. theta energy: -54.992 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -719.964350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.964350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.964350 (E_RNA) where: Base-Base interactions energy: -394.515 where: short stacking energy: -165.888 Base-Backbone interact. energy: 3.650 local terms energy: -194.099173 where: bonds (distance) C4'-P energy: -48.949 bonds (distance) P-C4' energy: -30.212 flat angles C4'-P-C4' energy: -44.005 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -47.655 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -1055.538728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.538728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.538728 (E_RNA) where: Base-Base interactions energy: -622.413 where: short stacking energy: -250.426 Base-Backbone interact. energy: -0.634 local terms energy: -297.491240 where: bonds (distance) C4'-P energy: -57.197 bonds (distance) P-C4' energy: -61.712 flat angles C4'-P-C4' energy: -65.440 flat angles P-C4'-P energy: -39.720 tors. eta vs tors. theta energy: -73.423 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -1054.153776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.153776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.353776 (E_RNA) where: Base-Base interactions energy: -632.149 where: short stacking energy: -241.449 Base-Backbone interact. energy: -1.336 local terms energy: -283.868916 where: bonds (distance) C4'-P energy: -51.816 bonds (distance) P-C4' energy: -53.168 flat angles C4'-P-C4' energy: -62.470 flat angles P-C4'-P energy: -47.959 tors. eta vs tors. theta energy: -68.455 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -976.271096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.271096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.871096 (E_RNA) where: Base-Base interactions energy: -570.695 where: short stacking energy: -251.160 Base-Backbone interact. energy: -0.971 local terms energy: -273.205594 where: bonds (distance) C4'-P energy: -51.804 bonds (distance) P-C4' energy: -54.638 flat angles C4'-P-C4' energy: -60.470 flat angles P-C4'-P energy: -42.355 tors. eta vs tors. theta energy: -63.938 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -907.896110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.896110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.096110 (E_RNA) where: Base-Base interactions energy: -513.703 where: short stacking energy: -228.419 Base-Backbone interact. energy: 3.720 local terms energy: -261.113082 where: bonds (distance) C4'-P energy: -47.800 bonds (distance) P-C4' energy: -51.830 flat angles C4'-P-C4' energy: -59.287 flat angles P-C4'-P energy: -36.733 tors. eta vs tors. theta energy: -65.464 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -931.675413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.675413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.875413 (E_RNA) where: Base-Base interactions energy: -525.020 where: short stacking energy: -219.824 Base-Backbone interact. energy: -0.887 local terms energy: -268.968383 where: bonds (distance) C4'-P energy: -49.361 bonds (distance) P-C4' energy: -50.877 flat angles C4'-P-C4' energy: -60.552 flat angles P-C4'-P energy: -41.953 tors. eta vs tors. theta energy: -66.225 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -877.216483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.216483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.216483 (E_RNA) where: Base-Base interactions energy: -509.142 where: short stacking energy: -196.346 Base-Backbone interact. energy: -0.733 local terms energy: -232.341376 where: bonds (distance) C4'-P energy: -46.515 bonds (distance) P-C4' energy: -55.437 flat angles C4'-P-C4' energy: -48.692 flat angles P-C4'-P energy: -33.443 tors. eta vs tors. theta energy: -48.255 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -851.271971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.271971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.471971 (E_RNA) where: Base-Base interactions energy: -469.272 where: short stacking energy: -204.465 Base-Backbone interact. energy: -1.057 local terms energy: -244.142886 where: bonds (distance) C4'-P energy: -57.043 bonds (distance) P-C4' energy: -46.001 flat angles C4'-P-C4' energy: -51.006 flat angles P-C4'-P energy: -32.662 tors. eta vs tors. theta energy: -57.431 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -776.532196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.532196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.332196 (E_RNA) where: Base-Base interactions energy: -426.044 where: short stacking energy: -201.599 Base-Backbone interact. energy: 0.825 local terms energy: -218.113408 where: bonds (distance) C4'-P energy: -38.454 bonds (distance) P-C4' energy: -49.485 flat angles C4'-P-C4' energy: -52.880 flat angles P-C4'-P energy: -35.500 tors. eta vs tors. theta energy: -41.794 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -762.878905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.878905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.678905 (E_RNA) where: Base-Base interactions energy: -410.827 where: short stacking energy: -175.375 Base-Backbone interact. energy: 0.879 local terms energy: -219.730657 where: bonds (distance) C4'-P energy: -46.514 bonds (distance) P-C4' energy: -50.966 flat angles C4'-P-C4' energy: -53.927 flat angles P-C4'-P energy: -26.549 tors. eta vs tors. theta energy: -41.774 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -696.361183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.361183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.561183 (E_RNA) where: Base-Base interactions energy: -367.817 where: short stacking energy: -146.368 Base-Backbone interact. energy: -1.520 local terms energy: -199.225027 where: bonds (distance) C4'-P energy: -46.033 bonds (distance) P-C4' energy: -38.203 flat angles C4'-P-C4' energy: -50.915 flat angles P-C4'-P energy: -27.739 tors. eta vs tors. theta energy: -36.336 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -1075.876241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.876241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.876241 (E_RNA) where: Base-Base interactions energy: -647.922 where: short stacking energy: -240.176 Base-Backbone interact. energy: -2.273 local terms energy: -290.681219 where: bonds (distance) C4'-P energy: -55.174 bonds (distance) P-C4' energy: -61.331 flat angles C4'-P-C4' energy: -59.301 flat angles P-C4'-P energy: -46.254 tors. eta vs tors. theta energy: -68.621 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -1062.731638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.731638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.331638 (E_RNA) where: Base-Base interactions energy: -670.664 where: short stacking energy: -251.184 Base-Backbone interact. energy: -0.880 local terms energy: -259.787448 where: bonds (distance) C4'-P energy: -41.905 bonds (distance) P-C4' energy: -45.817 flat angles C4'-P-C4' energy: -65.707 flat angles P-C4'-P energy: -34.540 tors. eta vs tors. theta energy: -71.819 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -988.794298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.794298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.394298 (E_RNA) where: Base-Base interactions energy: -563.692 where: short stacking energy: -243.538 Base-Backbone interact. energy: -1.124 local terms energy: -292.578030 where: bonds (distance) C4'-P energy: -56.234 bonds (distance) P-C4' energy: -52.672 flat angles C4'-P-C4' energy: -63.011 flat angles P-C4'-P energy: -42.312 tors. eta vs tors. theta energy: -78.349 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -927.173126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.173126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.373126 (E_RNA) where: Base-Base interactions energy: -521.137 where: short stacking energy: -225.678 Base-Backbone interact. energy: -0.713 local terms energy: -268.523043 where: bonds (distance) C4'-P energy: -51.005 bonds (distance) P-C4' energy: -52.768 flat angles C4'-P-C4' energy: -61.656 flat angles P-C4'-P energy: -47.186 tors. eta vs tors. theta energy: -55.908 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -912.822628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.822628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.822628 (E_RNA) where: Base-Base interactions energy: -538.487 where: short stacking energy: -225.553 Base-Backbone interact. energy: -2.329 local terms energy: -237.005998 where: bonds (distance) C4'-P energy: -50.425 bonds (distance) P-C4' energy: -41.095 flat angles C4'-P-C4' energy: -56.634 flat angles P-C4'-P energy: -35.165 tors. eta vs tors. theta energy: -53.688 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -916.376252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.376252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.776252 (E_RNA) where: Base-Base interactions energy: -512.124 where: short stacking energy: -216.122 Base-Backbone interact. energy: -0.286 local terms energy: -274.365731 where: bonds (distance) C4'-P energy: -61.841 bonds (distance) P-C4' energy: -43.191 flat angles C4'-P-C4' energy: -59.092 flat angles P-C4'-P energy: -41.088 tors. eta vs tors. theta energy: -69.154 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -828.103116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.103116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.903116 (E_RNA) where: Base-Base interactions energy: -451.909 where: short stacking energy: -183.424 Base-Backbone interact. energy: -1.586 local terms energy: -241.408288 where: bonds (distance) C4'-P energy: -53.424 bonds (distance) P-C4' energy: -59.969 flat angles C4'-P-C4' energy: -50.370 flat angles P-C4'-P energy: -33.633 tors. eta vs tors. theta energy: -44.013 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -783.146192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.146192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.146192 (E_RNA) where: Base-Base interactions energy: -424.009 where: short stacking energy: -190.920 Base-Backbone interact. energy: -0.670 local terms energy: -223.467541 where: bonds (distance) C4'-P energy: -48.168 bonds (distance) P-C4' energy: -47.206 flat angles C4'-P-C4' energy: -39.435 flat angles P-C4'-P energy: -37.526 tors. eta vs tors. theta energy: -51.133 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -766.918748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.918748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.918748 (E_RNA) where: Base-Base interactions energy: -426.446 where: short stacking energy: -184.269 Base-Backbone interact. energy: -1.249 local terms energy: -204.223116 where: bonds (distance) C4'-P energy: -45.129 bonds (distance) P-C4' energy: -53.031 flat angles C4'-P-C4' energy: -46.918 flat angles P-C4'-P energy: -21.122 tors. eta vs tors. theta energy: -38.022 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -679.727929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.727929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.727929 (E_RNA) where: Base-Base interactions energy: -363.389 where: short stacking energy: -152.826 Base-Backbone interact. energy: 4.272 local terms energy: -185.611028 where: bonds (distance) C4'-P energy: -35.578 bonds (distance) P-C4' energy: -49.381 flat angles C4'-P-C4' energy: -40.790 flat angles P-C4'-P energy: -29.855 tors. eta vs tors. theta energy: -30.006 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -1080.232931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.232931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.032931 (E_RNA) where: Base-Base interactions energy: -652.402 where: short stacking energy: -246.445 Base-Backbone interact. energy: -1.021 local terms energy: -293.609891 where: bonds (distance) C4'-P energy: -46.228 bonds (distance) P-C4' energy: -57.283 flat angles C4'-P-C4' energy: -66.479 flat angles P-C4'-P energy: -49.255 tors. eta vs tors. theta energy: -74.364 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -1054.060593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.060593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.060593 (E_RNA) where: Base-Base interactions energy: -628.742 where: short stacking energy: -261.248 Base-Backbone interact. energy: -0.547 local terms energy: -289.772129 where: bonds (distance) C4'-P energy: -53.456 bonds (distance) P-C4' energy: -60.259 flat angles C4'-P-C4' energy: -63.110 flat angles P-C4'-P energy: -35.419 tors. eta vs tors. theta energy: -77.528 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -974.810769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.810769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.010769 (E_RNA) where: Base-Base interactions energy: -560.756 where: short stacking energy: -232.721 Base-Backbone interact. energy: -1.257 local terms energy: -275.997780 where: bonds (distance) C4'-P energy: -51.628 bonds (distance) P-C4' energy: -55.287 flat angles C4'-P-C4' energy: -59.861 flat angles P-C4'-P energy: -43.145 tors. eta vs tors. theta energy: -66.078 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -938.134991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.134991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.134991 (E_RNA) where: Base-Base interactions energy: -544.235 where: short stacking energy: -230.844 Base-Backbone interact. energy: -1.548 local terms energy: -257.351962 where: bonds (distance) C4'-P energy: -53.133 bonds (distance) P-C4' energy: -44.143 flat angles C4'-P-C4' energy: -65.979 flat angles P-C4'-P energy: -35.709 tors. eta vs tors. theta energy: -58.387 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -923.696611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.696611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.296611 (E_RNA) where: Base-Base interactions energy: -531.670 where: short stacking energy: -219.954 Base-Backbone interact. energy: -0.819 local terms energy: -259.807822 where: bonds (distance) C4'-P energy: -54.568 bonds (distance) P-C4' energy: -59.065 flat angles C4'-P-C4' energy: -57.600 flat angles P-C4'-P energy: -36.650 tors. eta vs tors. theta energy: -51.925 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -856.597929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.597929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.797929 (E_RNA) where: Base-Base interactions energy: -470.670 where: short stacking energy: -213.214 Base-Backbone interact. energy: -1.249 local terms energy: -247.878565 where: bonds (distance) C4'-P energy: -46.765 bonds (distance) P-C4' energy: -61.880 flat angles C4'-P-C4' energy: -53.820 flat angles P-C4'-P energy: -28.456 tors. eta vs tors. theta energy: -56.957 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -837.860241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.860241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.060241 (E_RNA) where: Base-Base interactions energy: -470.425 where: short stacking energy: -182.061 Base-Backbone interact. energy: -1.063 local terms energy: -229.572750 where: bonds (distance) C4'-P energy: -41.038 bonds (distance) P-C4' energy: -56.323 flat angles C4'-P-C4' energy: -47.164 flat angles P-C4'-P energy: -30.520 tors. eta vs tors. theta energy: -54.527 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -766.430990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.430990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.430990 (E_RNA) where: Base-Base interactions energy: -438.978 where: short stacking energy: -165.862 Base-Backbone interact. energy: -0.911 local terms energy: -200.542648 where: bonds (distance) C4'-P energy: -38.260 bonds (distance) P-C4' energy: -47.329 flat angles C4'-P-C4' energy: -51.507 flat angles P-C4'-P energy: -22.141 tors. eta vs tors. theta energy: -41.306 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -752.409635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.409635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.209635 (E_RNA) where: Base-Base interactions energy: -403.762 where: short stacking energy: -162.678 Base-Backbone interact. energy: 0.682 local terms energy: -216.130320 where: bonds (distance) C4'-P energy: -43.276 bonds (distance) P-C4' energy: -49.594 flat angles C4'-P-C4' energy: -51.408 flat angles P-C4'-P energy: -31.598 tors. eta vs tors. theta energy: -40.253 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -720.311018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.311018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.111018 (E_RNA) where: Base-Base interactions energy: -382.507 where: short stacking energy: -164.562 Base-Backbone interact. energy: -0.430 local terms energy: -204.173907 where: bonds (distance) C4'-P energy: -46.477 bonds (distance) P-C4' energy: -45.467 flat angles C4'-P-C4' energy: -39.596 flat angles P-C4'-P energy: -33.007 tors. eta vs tors. theta energy: -39.627 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -1080.805005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.805005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.605005 (E_RNA) where: Base-Base interactions energy: -654.973 where: short stacking energy: -258.089 Base-Backbone interact. energy: -1.040 local terms energy: -291.592261 where: bonds (distance) C4'-P energy: -55.383 bonds (distance) P-C4' energy: -61.778 flat angles C4'-P-C4' energy: -60.554 flat angles P-C4'-P energy: -37.195 tors. eta vs tors. theta energy: -76.682 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -1065.682944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.682944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.682944 (E_RNA) where: Base-Base interactions energy: -641.077 where: short stacking energy: -251.130 Base-Backbone interact. energy: 1.015 local terms energy: -290.621173 where: bonds (distance) C4'-P energy: -52.018 bonds (distance) P-C4' energy: -62.306 flat angles C4'-P-C4' energy: -57.908 flat angles P-C4'-P energy: -40.384 tors. eta vs tors. theta energy: -78.005 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -971.818928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.818928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.018928 (E_RNA) where: Base-Base interactions energy: -554.145 where: short stacking energy: -230.814 Base-Backbone interact. energy: -0.502 local terms energy: -280.371696 where: bonds (distance) C4'-P energy: -41.053 bonds (distance) P-C4' energy: -57.755 flat angles C4'-P-C4' energy: -65.734 flat angles P-C4'-P energy: -49.612 tors. eta vs tors. theta energy: -66.217 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -945.429662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.429662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.629662 (E_RNA) where: Base-Base interactions energy: -553.670 where: short stacking energy: -229.201 Base-Backbone interact. energy: -2.118 local terms energy: -252.841789 where: bonds (distance) C4'-P energy: -53.781 bonds (distance) P-C4' energy: -53.053 flat angles C4'-P-C4' energy: -56.563 flat angles P-C4'-P energy: -28.615 tors. eta vs tors. theta energy: -60.829 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -930.569932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.569932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.369932 (E_RNA) where: Base-Base interactions energy: -534.953 where: short stacking energy: -229.679 Base-Backbone interact. energy: -0.974 local terms energy: -261.443643 where: bonds (distance) C4'-P energy: -57.195 bonds (distance) P-C4' energy: -52.001 flat angles C4'-P-C4' energy: -60.982 flat angles P-C4'-P energy: -35.460 tors. eta vs tors. theta energy: -55.805 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -858.200427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.200427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.400427 (E_RNA) where: Base-Base interactions energy: -490.724 where: short stacking energy: -205.446 Base-Backbone interact. energy: 3.157 local terms energy: -233.833318 where: bonds (distance) C4'-P energy: -46.996 bonds (distance) P-C4' energy: -43.032 flat angles C4'-P-C4' energy: -47.652 flat angles P-C4'-P energy: -35.252 tors. eta vs tors. theta energy: -60.902 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -805.793137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.793137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.993137 (E_RNA) where: Base-Base interactions energy: -440.812 where: short stacking energy: -193.377 Base-Backbone interact. energy: -0.054 local terms energy: -228.127346 where: bonds (distance) C4'-P energy: -47.857 bonds (distance) P-C4' energy: -40.352 flat angles C4'-P-C4' energy: -58.836 flat angles P-C4'-P energy: -29.431 tors. eta vs tors. theta energy: -51.651 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -801.454824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.454824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.254824 (E_RNA) where: Base-Base interactions energy: -432.501 where: short stacking energy: -183.355 Base-Backbone interact. energy: 1.257 local terms energy: -237.011359 where: bonds (distance) C4'-P energy: -53.566 bonds (distance) P-C4' energy: -52.984 flat angles C4'-P-C4' energy: -47.264 flat angles P-C4'-P energy: -35.732 tors. eta vs tors. theta energy: -47.465 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -756.068064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.068064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.068064 (E_RNA) where: Base-Base interactions energy: -402.898 where: short stacking energy: -185.265 Base-Backbone interact. energy: -0.958 local terms energy: -217.212275 where: bonds (distance) C4'-P energy: -49.941 bonds (distance) P-C4' energy: -43.576 flat angles C4'-P-C4' energy: -51.279 flat angles P-C4'-P energy: -25.397 tors. eta vs tors. theta energy: -47.018 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -753.878126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.878126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.878126 (E_RNA) where: Base-Base interactions energy: -411.888 where: short stacking energy: -188.675 Base-Backbone interact. energy: -0.448 local terms energy: -215.542009 where: bonds (distance) C4'-P energy: -42.836 bonds (distance) P-C4' energy: -53.556 flat angles C4'-P-C4' energy: -54.491 flat angles P-C4'-P energy: -23.444 tors. eta vs tors. theta energy: -41.215 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -1073.891356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.891356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.091356 (E_RNA) where: Base-Base interactions energy: -645.032 where: short stacking energy: -258.446 Base-Backbone interact. energy: 1.028 local terms energy: -293.086650 where: bonds (distance) C4'-P energy: -47.929 bonds (distance) P-C4' energy: -59.819 flat angles C4'-P-C4' energy: -60.010 flat angles P-C4'-P energy: -50.441 tors. eta vs tors. theta energy: -74.888 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -1052.495165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.495165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.095165 (E_RNA) where: Base-Base interactions energy: -629.967 where: short stacking energy: -255.491 Base-Backbone interact. energy: 0.094 local terms energy: -291.221885 where: bonds (distance) C4'-P energy: -52.519 bonds (distance) P-C4' energy: -57.551 flat angles C4'-P-C4' energy: -62.166 flat angles P-C4'-P energy: -43.642 tors. eta vs tors. theta energy: -75.344 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -954.871545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.871545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.871545 (E_RNA) where: Base-Base interactions energy: -548.589 where: short stacking energy: -252.928 Base-Backbone interact. energy: -0.120 local terms energy: -271.162343 where: bonds (distance) C4'-P energy: -49.810 bonds (distance) P-C4' energy: -59.041 flat angles C4'-P-C4' energy: -56.281 flat angles P-C4'-P energy: -34.808 tors. eta vs tors. theta energy: -71.222 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -977.615166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.615166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.415166 (E_RNA) where: Base-Base interactions energy: -584.432 where: short stacking energy: -234.097 Base-Backbone interact. energy: 3.157 local terms energy: -263.140345 where: bonds (distance) C4'-P energy: -56.757 bonds (distance) P-C4' energy: -48.703 flat angles C4'-P-C4' energy: -57.268 flat angles P-C4'-P energy: -37.136 tors. eta vs tors. theta energy: -63.276 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -940.927028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.927028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.927028 (E_RNA) where: Base-Base interactions energy: -561.229 where: short stacking energy: -229.732 Base-Backbone interact. energy: -2.001 local terms energy: -242.697217 where: bonds (distance) C4'-P energy: -41.261 bonds (distance) P-C4' energy: -52.427 flat angles C4'-P-C4' energy: -59.960 flat angles P-C4'-P energy: -29.143 tors. eta vs tors. theta energy: -59.906 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -882.788815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.788815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.788815 (E_RNA) where: Base-Base interactions energy: -502.071 where: short stacking energy: -202.826 Base-Backbone interact. energy: 0.825 local terms energy: -246.542407 where: bonds (distance) C4'-P energy: -51.211 bonds (distance) P-C4' energy: -52.036 flat angles C4'-P-C4' energy: -58.662 flat angles P-C4'-P energy: -21.645 tors. eta vs tors. theta energy: -62.989 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -841.722398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.722398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.522398 (E_RNA) where: Base-Base interactions energy: -485.332 where: short stacking energy: -225.119 Base-Backbone interact. energy: 0.999 local terms energy: -224.188983 where: bonds (distance) C4'-P energy: -46.344 bonds (distance) P-C4' energy: -46.358 flat angles C4'-P-C4' energy: -48.330 flat angles P-C4'-P energy: -26.942 tors. eta vs tors. theta energy: -56.215 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -819.873061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.873061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.873061 (E_RNA) where: Base-Base interactions energy: -481.329 where: short stacking energy: -194.127 Base-Backbone interact. energy: -0.469 local terms energy: -203.075236 where: bonds (distance) C4'-P energy: -33.898 bonds (distance) P-C4' energy: -45.853 flat angles C4'-P-C4' energy: -47.405 flat angles P-C4'-P energy: -28.798 tors. eta vs tors. theta energy: -47.122 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -738.105306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.105306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.105306 (E_RNA) where: Base-Base interactions energy: -390.982 where: short stacking energy: -171.019 Base-Backbone interact. energy: -0.783 local terms energy: -211.341109 where: bonds (distance) C4'-P energy: -49.534 bonds (distance) P-C4' energy: -52.789 flat angles C4'-P-C4' energy: -40.420 flat angles P-C4'-P energy: -32.876 tors. eta vs tors. theta energy: -35.723 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -716.167608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.167608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.767608 (E_RNA) where: Base-Base interactions energy: -392.346 where: short stacking energy: -157.247 Base-Backbone interact. energy: 1.578 local terms energy: -194.000111 where: bonds (distance) C4'-P energy: -45.838 bonds (distance) P-C4' energy: -33.943 flat angles C4'-P-C4' energy: -44.430 flat angles P-C4'-P energy: -39.343 tors. eta vs tors. theta energy: -30.446 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -1079.615925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.615925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.615925 (E_RNA) where: Base-Base interactions energy: -655.528 where: short stacking energy: -270.680 Base-Backbone interact. energy: -0.761 local terms energy: -288.326815 where: bonds (distance) C4'-P energy: -53.753 bonds (distance) P-C4' energy: -57.727 flat angles C4'-P-C4' energy: -63.692 flat angles P-C4'-P energy: -35.379 tors. eta vs tors. theta energy: -77.775 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -1046.477297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.477297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.677297 (E_RNA) where: Base-Base interactions energy: -631.388 where: short stacking energy: -233.687 Base-Backbone interact. energy: 0.608 local terms energy: -278.897120 where: bonds (distance) C4'-P energy: -56.974 bonds (distance) P-C4' energy: -57.141 flat angles C4'-P-C4' energy: -55.378 flat angles P-C4'-P energy: -41.914 tors. eta vs tors. theta energy: -67.490 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -966.907228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.907228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.107228 (E_RNA) where: Base-Base interactions energy: -551.900 where: short stacking energy: -251.499 Base-Backbone interact. energy: 2.025 local terms energy: -280.232156 where: bonds (distance) C4'-P energy: -52.573 bonds (distance) P-C4' energy: -55.730 flat angles C4'-P-C4' energy: -55.230 flat angles P-C4'-P energy: -46.614 tors. eta vs tors. theta energy: -70.085 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -975.863062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.863062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.663062 (E_RNA) where: Base-Base interactions energy: -574.005 where: short stacking energy: -237.941 Base-Backbone interact. energy: -0.723 local terms energy: -267.934841 where: bonds (distance) C4'-P energy: -53.385 bonds (distance) P-C4' energy: -51.226 flat angles C4'-P-C4' energy: -58.156 flat angles P-C4'-P energy: -35.992 tors. eta vs tors. theta energy: -69.175 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -887.812155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.812155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.212155 (E_RNA) where: Base-Base interactions energy: -510.005 where: short stacking energy: -213.943 Base-Backbone interact. energy: 3.232 local terms energy: -251.438860 where: bonds (distance) C4'-P energy: -54.786 bonds (distance) P-C4' energy: -55.461 flat angles C4'-P-C4' energy: -48.181 flat angles P-C4'-P energy: -38.848 tors. eta vs tors. theta energy: -54.163 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -918.225380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.225380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.025380 (E_RNA) where: Base-Base interactions energy: -533.722 where: short stacking energy: -223.897 Base-Backbone interact. energy: -1.579 local terms energy: -249.723881 where: bonds (distance) C4'-P energy: -43.122 bonds (distance) P-C4' energy: -50.544 flat angles C4'-P-C4' energy: -53.823 flat angles P-C4'-P energy: -40.069 tors. eta vs tors. theta energy: -62.165 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -841.145521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.145521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.345521 (E_RNA) where: Base-Base interactions energy: -457.009 where: short stacking energy: -193.049 Base-Backbone interact. energy: -1.137 local terms energy: -246.199410 where: bonds (distance) C4'-P energy: -45.366 bonds (distance) P-C4' energy: -56.273 flat angles C4'-P-C4' energy: -55.326 flat angles P-C4'-P energy: -39.221 tors. eta vs tors. theta energy: -50.014 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -803.971657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.971657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.971657 (E_RNA) where: Base-Base interactions energy: -452.795 where: short stacking energy: -186.252 Base-Backbone interact. energy: -1.555 local terms energy: -214.621155 where: bonds (distance) C4'-P energy: -44.501 bonds (distance) P-C4' energy: -53.920 flat angles C4'-P-C4' energy: -44.865 flat angles P-C4'-P energy: -36.651 tors. eta vs tors. theta energy: -34.685 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -740.178960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.178960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.178960 (E_RNA) where: Base-Base interactions energy: -394.388 where: short stacking energy: -168.141 Base-Backbone interact. energy: 4.013 local terms energy: -214.803790 where: bonds (distance) C4'-P energy: -42.588 bonds (distance) P-C4' energy: -44.540 flat angles C4'-P-C4' energy: -51.413 flat angles P-C4'-P energy: -38.394 tors. eta vs tors. theta energy: -37.869 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -718.519989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.519989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.919989 (E_RNA) where: Base-Base interactions energy: -385.625 where: short stacking energy: -171.212 Base-Backbone interact. energy: -0.037 local terms energy: -203.257725 where: bonds (distance) C4'-P energy: -39.890 bonds (distance) P-C4' energy: -40.369 flat angles C4'-P-C4' energy: -54.002 flat angles P-C4'-P energy: -22.136 tors. eta vs tors. theta energy: -46.861 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -1065.543974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.543974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.743974 (E_RNA) where: Base-Base interactions energy: -636.550 where: short stacking energy: -257.941 Base-Backbone interact. energy: 1.925 local terms energy: -294.119159 where: bonds (distance) C4'-P energy: -55.457 bonds (distance) P-C4' energy: -57.657 flat angles C4'-P-C4' energy: -68.280 flat angles P-C4'-P energy: -42.621 tors. eta vs tors. theta energy: -70.104 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -1042.432001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.432001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.432001 (E_RNA) where: Base-Base interactions energy: -630.973 where: short stacking energy: -250.439 Base-Backbone interact. energy: 0.301 local terms energy: -276.760227 where: bonds (distance) C4'-P energy: -43.700 bonds (distance) P-C4' energy: -58.837 flat angles C4'-P-C4' energy: -54.944 flat angles P-C4'-P energy: -50.557 tors. eta vs tors. theta energy: -68.723 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -963.167105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.167105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.167105 (E_RNA) where: Base-Base interactions energy: -538.942 where: short stacking energy: -240.929 Base-Backbone interact. energy: 1.379 local terms energy: -290.604014 where: bonds (distance) C4'-P energy: -50.200 bonds (distance) P-C4' energy: -58.892 flat angles C4'-P-C4' energy: -65.632 flat angles P-C4'-P energy: -41.741 tors. eta vs tors. theta energy: -74.139 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -944.942902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.942902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.742902 (E_RNA) where: Base-Base interactions energy: -541.420 where: short stacking energy: -226.747 Base-Backbone interact. energy: -1.008 local terms energy: -269.315312 where: bonds (distance) C4'-P energy: -53.291 bonds (distance) P-C4' energy: -54.199 flat angles C4'-P-C4' energy: -64.148 flat angles P-C4'-P energy: -30.681 tors. eta vs tors. theta energy: -66.997 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -901.213494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.213494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.413494 (E_RNA) where: Base-Base interactions energy: -502.951 where: short stacking energy: -230.279 Base-Backbone interact. energy: -0.553 local terms energy: -260.909520 where: bonds (distance) C4'-P energy: -46.624 bonds (distance) P-C4' energy: -61.308 flat angles C4'-P-C4' energy: -52.890 flat angles P-C4'-P energy: -33.492 tors. eta vs tors. theta energy: -66.595 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -858.390022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.390022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.390022 (E_RNA) where: Base-Base interactions energy: -494.842 where: short stacking energy: -206.091 Base-Backbone interact. energy: 2.446 local terms energy: -230.993896 where: bonds (distance) C4'-P energy: -46.902 bonds (distance) P-C4' energy: -46.845 flat angles C4'-P-C4' energy: -48.655 flat angles P-C4'-P energy: -36.037 tors. eta vs tors. theta energy: -52.555 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -899.233652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.233652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.433652 (E_RNA) where: Base-Base interactions energy: -540.089 where: short stacking energy: -228.680 Base-Backbone interact. energy: -0.406 local terms energy: -230.938797 where: bonds (distance) C4'-P energy: -50.791 bonds (distance) P-C4' energy: -34.748 flat angles C4'-P-C4' energy: -56.154 flat angles P-C4'-P energy: -30.656 tors. eta vs tors. theta energy: -58.590 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -769.984666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.984666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.984666 (E_RNA) where: Base-Base interactions energy: -423.665 where: short stacking energy: -173.267 Base-Backbone interact. energy: 0.681 local terms energy: -212.001145 where: bonds (distance) C4'-P energy: -48.691 bonds (distance) P-C4' energy: -39.417 flat angles C4'-P-C4' energy: -54.097 flat angles P-C4'-P energy: -24.619 tors. eta vs tors. theta energy: -45.177 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -763.648783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.648783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.648783 (E_RNA) where: Base-Base interactions energy: -415.871 where: short stacking energy: -174.086 Base-Backbone interact. energy: 0.075 local terms energy: -212.853125 where: bonds (distance) C4'-P energy: -46.090 bonds (distance) P-C4' energy: -47.981 flat angles C4'-P-C4' energy: -44.578 flat angles P-C4'-P energy: -31.797 tors. eta vs tors. theta energy: -42.407 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -728.487663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.487663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.887663 (E_RNA) where: Base-Base interactions energy: -401.802 where: short stacking energy: -164.438 Base-Backbone interact. energy: -1.788 local terms energy: -195.297480 where: bonds (distance) C4'-P energy: -36.898 bonds (distance) P-C4' energy: -54.828 flat angles C4'-P-C4' energy: -38.531 flat angles P-C4'-P energy: -28.367 tors. eta vs tors. theta energy: -36.674 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -1073.268147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.268147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.468147 (E_RNA) where: Base-Base interactions energy: -645.669 where: short stacking energy: -264.925 Base-Backbone interact. energy: -1.032 local terms energy: -289.767775 where: bonds (distance) C4'-P energy: -50.023 bonds (distance) P-C4' energy: -51.130 flat angles C4'-P-C4' energy: -64.984 flat angles P-C4'-P energy: -48.891 tors. eta vs tors. theta energy: -74.740 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -1051.847696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.847696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.047696 (E_RNA) where: Base-Base interactions energy: -635.305 where: short stacking energy: -251.150 Base-Backbone interact. energy: -1.689 local terms energy: -278.053592 where: bonds (distance) C4'-P energy: -50.031 bonds (distance) P-C4' energy: -54.288 flat angles C4'-P-C4' energy: -65.439 flat angles P-C4'-P energy: -42.547 tors. eta vs tors. theta energy: -65.748 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -985.838234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.838234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.838234 (E_RNA) where: Base-Base interactions energy: -566.809 where: short stacking energy: -263.675 Base-Backbone interact. energy: -0.847 local terms energy: -283.182624 where: bonds (distance) C4'-P energy: -44.461 bonds (distance) P-C4' energy: -61.468 flat angles C4'-P-C4' energy: -64.425 flat angles P-C4'-P energy: -41.943 tors. eta vs tors. theta energy: -70.886 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -948.611588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.611588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.811588 (E_RNA) where: Base-Base interactions energy: -527.545 where: short stacking energy: -241.781 Base-Backbone interact. energy: 2.296 local terms energy: -286.562671 where: bonds (distance) C4'-P energy: -59.423 bonds (distance) P-C4' energy: -53.092 flat angles C4'-P-C4' energy: -52.319 flat angles P-C4'-P energy: -45.372 tors. eta vs tors. theta energy: -76.357 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -875.146469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.146469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.946469 (E_RNA) where: Base-Base interactions energy: -489.298 where: short stacking energy: -213.275 Base-Backbone interact. energy: -0.457 local terms energy: -252.191151 where: bonds (distance) C4'-P energy: -43.551 bonds (distance) P-C4' energy: -55.087 flat angles C4'-P-C4' energy: -63.002 flat angles P-C4'-P energy: -24.660 tors. eta vs tors. theta energy: -65.891 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -892.830041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.830041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.630041 (E_RNA) where: Base-Base interactions energy: -506.226 where: short stacking energy: -224.344 Base-Backbone interact. energy: -0.284 local terms energy: -253.119341 where: bonds (distance) C4'-P energy: -57.460 bonds (distance) P-C4' energy: -51.453 flat angles C4'-P-C4' energy: -54.352 flat angles P-C4'-P energy: -31.448 tors. eta vs tors. theta energy: -58.406 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -844.609221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.609221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.809221 (E_RNA) where: Base-Base interactions energy: -467.023 where: short stacking energy: -196.886 Base-Backbone interact. energy: 0.935 local terms energy: -241.721305 where: bonds (distance) C4'-P energy: -45.990 bonds (distance) P-C4' energy: -61.667 flat angles C4'-P-C4' energy: -49.529 flat angles P-C4'-P energy: -32.528 tors. eta vs tors. theta energy: -52.007 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -762.398332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.398332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.398332 (E_RNA) where: Base-Base interactions energy: -403.170 where: short stacking energy: -177.782 Base-Backbone interact. energy: 0.136 local terms energy: -224.364250 where: bonds (distance) C4'-P energy: -51.220 bonds (distance) P-C4' energy: -48.491 flat angles C4'-P-C4' energy: -44.404 flat angles P-C4'-P energy: -38.497 tors. eta vs tors. theta energy: -41.751 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -775.155072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.155072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.155072 (E_RNA) where: Base-Base interactions energy: -430.014 where: short stacking energy: -168.262 Base-Backbone interact. energy: 0.002 local terms energy: -210.143098 where: bonds (distance) C4'-P energy: -40.905 bonds (distance) P-C4' energy: -43.886 flat angles C4'-P-C4' energy: -51.963 flat angles P-C4'-P energy: -27.489 tors. eta vs tors. theta energy: -45.900 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -736.661249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.661249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.661249 (E_RNA) where: Base-Base interactions energy: -408.337 where: short stacking energy: -168.953 Base-Backbone interact. energy: -1.040 local terms energy: -192.284357 where: bonds (distance) C4'-P energy: -48.740 bonds (distance) P-C4' energy: -44.090 flat angles C4'-P-C4' energy: -35.267 flat angles P-C4'-P energy: -28.830 tors. eta vs tors. theta energy: -35.357 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -1089.940664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.940664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.140664 (E_RNA) where: Base-Base interactions energy: -658.310 where: short stacking energy: -265.462 Base-Backbone interact. energy: -1.329 local terms energy: -293.502340 where: bonds (distance) C4'-P energy: -54.005 bonds (distance) P-C4' energy: -48.364 flat angles C4'-P-C4' energy: -63.642 flat angles P-C4'-P energy: -50.681 tors. eta vs tors. theta energy: -76.810 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -1053.429682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.429682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.629682 (E_RNA) where: Base-Base interactions energy: -646.924 where: short stacking energy: -254.167 Base-Backbone interact. energy: -1.904 local terms energy: -267.801240 where: bonds (distance) C4'-P energy: -52.117 bonds (distance) P-C4' energy: -47.463 flat angles C4'-P-C4' energy: -64.620 flat angles P-C4'-P energy: -38.787 tors. eta vs tors. theta energy: -64.814 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -980.082331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.082331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.882331 (E_RNA) where: Base-Base interactions energy: -574.398 where: short stacking energy: -242.557 Base-Backbone interact. energy: -1.373 local terms energy: -271.111112 where: bonds (distance) C4'-P energy: -50.784 bonds (distance) P-C4' energy: -41.732 flat angles C4'-P-C4' energy: -62.834 flat angles P-C4'-P energy: -45.095 tors. eta vs tors. theta energy: -70.667 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -987.241638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.241638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.441638 (E_RNA) where: Base-Base interactions energy: -565.333 where: short stacking energy: -249.016 Base-Backbone interact. energy: -0.074 local terms energy: -285.035169 where: bonds (distance) C4'-P energy: -55.234 bonds (distance) P-C4' energy: -55.565 flat angles C4'-P-C4' energy: -56.067 flat angles P-C4'-P energy: -39.231 tors. eta vs tors. theta energy: -78.938 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -901.803454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.803454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.003454 (E_RNA) where: Base-Base interactions energy: -511.517 where: short stacking energy: -234.641 Base-Backbone interact. energy: 2.390 local terms energy: -255.876935 where: bonds (distance) C4'-P energy: -48.612 bonds (distance) P-C4' energy: -53.925 flat angles C4'-P-C4' energy: -50.698 flat angles P-C4'-P energy: -38.459 tors. eta vs tors. theta energy: -64.183 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -890.571007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.571007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.371007 (E_RNA) where: Base-Base interactions energy: -509.046 where: short stacking energy: -224.446 Base-Backbone interact. energy: 0.295 local terms energy: -248.620470 where: bonds (distance) C4'-P energy: -56.667 bonds (distance) P-C4' energy: -55.901 flat angles C4'-P-C4' energy: -41.564 flat angles P-C4'-P energy: -33.376 tors. eta vs tors. theta energy: -61.113 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -808.603279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.603279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.203279 (E_RNA) where: Base-Base interactions energy: -448.486 where: short stacking energy: -192.830 Base-Backbone interact. energy: -0.066 local terms energy: -228.650784 where: bonds (distance) C4'-P energy: -49.473 bonds (distance) P-C4' energy: -50.842 flat angles C4'-P-C4' energy: -55.279 flat angles P-C4'-P energy: -30.410 tors. eta vs tors. theta energy: -42.647 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -765.816199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.816199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.016199 (E_RNA) where: Base-Base interactions energy: -408.378 where: short stacking energy: -170.943 Base-Backbone interact. energy: -0.205 local terms energy: -220.432999 where: bonds (distance) C4'-P energy: -47.098 bonds (distance) P-C4' energy: -50.121 flat angles C4'-P-C4' energy: -55.661 flat angles P-C4'-P energy: -26.605 tors. eta vs tors. theta energy: -40.948 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -774.732781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.732781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.732781 (E_RNA) where: Base-Base interactions energy: -430.913 where: short stacking energy: -174.827 Base-Backbone interact. energy: -0.572 local terms energy: -208.247270 where: bonds (distance) C4'-P energy: -48.181 bonds (distance) P-C4' energy: -39.941 flat angles C4'-P-C4' energy: -55.137 flat angles P-C4'-P energy: -24.976 tors. eta vs tors. theta energy: -40.013 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -726.458482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.458482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.458482 (E_RNA) where: Base-Base interactions energy: -405.606 where: short stacking energy: -166.111 Base-Backbone interact. energy: -0.080 local terms energy: -194.771693 where: bonds (distance) C4'-P energy: -41.486 bonds (distance) P-C4' energy: -35.640 flat angles C4'-P-C4' energy: -46.174 flat angles P-C4'-P energy: -32.213 tors. eta vs tors. theta energy: -39.258 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -1075.627242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.627242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.427242 (E_RNA) where: Base-Base interactions energy: -649.908 where: short stacking energy: -236.946 Base-Backbone interact. energy: 0.184 local terms energy: -292.703196 where: bonds (distance) C4'-P energy: -57.781 bonds (distance) P-C4' energy: -56.339 flat angles C4'-P-C4' energy: -68.509 flat angles P-C4'-P energy: -45.231 tors. eta vs tors. theta energy: -64.843 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -1073.260305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.260305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.460305 (E_RNA) where: Base-Base interactions energy: -642.095 where: short stacking energy: -239.131 Base-Backbone interact. energy: -1.281 local terms energy: -293.083927 where: bonds (distance) C4'-P energy: -58.832 bonds (distance) P-C4' energy: -57.720 flat angles C4'-P-C4' energy: -56.300 flat angles P-C4'-P energy: -41.025 tors. eta vs tors. theta energy: -79.207 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -995.963292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.963292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.963292 (E_RNA) where: Base-Base interactions energy: -585.223 where: short stacking energy: -259.829 Base-Backbone interact. energy: -1.797 local terms energy: -273.942513 where: bonds (distance) C4'-P energy: -47.907 bonds (distance) P-C4' energy: -47.133 flat angles C4'-P-C4' energy: -56.877 flat angles P-C4'-P energy: -46.296 tors. eta vs tors. theta energy: -75.730 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -942.225781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.225781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.025781 (E_RNA) where: Base-Base interactions energy: -534.286 where: short stacking energy: -227.351 Base-Backbone interact. energy: -1.093 local terms energy: -273.647635 where: bonds (distance) C4'-P energy: -55.446 bonds (distance) P-C4' energy: -60.446 flat angles C4'-P-C4' energy: -61.447 flat angles P-C4'-P energy: -37.298 tors. eta vs tors. theta energy: -59.010 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -902.434484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.434484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.234484 (E_RNA) where: Base-Base interactions energy: -510.023 where: short stacking energy: -202.815 Base-Backbone interact. energy: 3.105 local terms energy: -262.316125 where: bonds (distance) C4'-P energy: -49.454 bonds (distance) P-C4' energy: -58.915 flat angles C4'-P-C4' energy: -56.270 flat angles P-C4'-P energy: -41.214 tors. eta vs tors. theta energy: -56.463 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -846.861365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.861365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.061365 (E_RNA) where: Base-Base interactions energy: -473.858 where: short stacking energy: -202.128 Base-Backbone interact. energy: -0.694 local terms energy: -244.509855 where: bonds (distance) C4'-P energy: -52.884 bonds (distance) P-C4' energy: -55.269 flat angles C4'-P-C4' energy: -42.406 flat angles P-C4'-P energy: -39.877 tors. eta vs tors. theta energy: -54.074 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -789.782203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.782203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.782203 (E_RNA) where: Base-Base interactions energy: -424.475 where: short stacking energy: -173.987 Base-Backbone interact. energy: 0.884 local terms energy: -231.191166 where: bonds (distance) C4'-P energy: -48.524 bonds (distance) P-C4' energy: -56.545 flat angles C4'-P-C4' energy: -48.666 flat angles P-C4'-P energy: -35.728 tors. eta vs tors. theta energy: -41.729 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -783.155552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.155552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.755552 (E_RNA) where: Base-Base interactions energy: -439.283 where: short stacking energy: -189.971 Base-Backbone interact. energy: 0.020 local terms energy: -212.492217 where: bonds (distance) C4'-P energy: -30.102 bonds (distance) P-C4' energy: -53.431 flat angles C4'-P-C4' energy: -48.630 flat angles P-C4'-P energy: -36.809 tors. eta vs tors. theta energy: -43.521 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -760.972432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.972432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.972432 (E_RNA) where: Base-Base interactions energy: -394.726 where: short stacking energy: -169.342 Base-Backbone interact. energy: -2.080 local terms energy: -229.166496 where: bonds (distance) C4'-P energy: -43.433 bonds (distance) P-C4' energy: -52.199 flat angles C4'-P-C4' energy: -47.337 flat angles P-C4'-P energy: -39.863 tors. eta vs tors. theta energy: -46.334 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -726.216744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.216744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.416744 (E_RNA) where: Base-Base interactions energy: -386.961 where: short stacking energy: -166.705 Base-Backbone interact. energy: -0.371 local terms energy: -202.084473 where: bonds (distance) C4'-P energy: -43.287 bonds (distance) P-C4' energy: -39.881 flat angles C4'-P-C4' energy: -45.167 flat angles P-C4'-P energy: -45.035 tors. eta vs tors. theta energy: -28.715 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -1060.296286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.296286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.496286 (E_RNA) where: Base-Base interactions energy: -636.630 where: short stacking energy: -245.140 Base-Backbone interact. energy: -1.528 local terms energy: -285.338402 where: bonds (distance) C4'-P energy: -55.550 bonds (distance) P-C4' energy: -55.942 flat angles C4'-P-C4' energy: -58.411 flat angles P-C4'-P energy: -43.005 tors. eta vs tors. theta energy: -72.431 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -1063.274474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.274474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.074474 (E_RNA) where: Base-Base interactions energy: -648.470 where: short stacking energy: -247.895 Base-Backbone interact. energy: -0.285 local terms energy: -281.319579 where: bonds (distance) C4'-P energy: -56.807 bonds (distance) P-C4' energy: -63.269 flat angles C4'-P-C4' energy: -62.423 flat angles P-C4'-P energy: -34.535 tors. eta vs tors. theta energy: -64.286 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -1017.895677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.895677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.095677 (E_RNA) where: Base-Base interactions energy: -596.682 where: short stacking energy: -261.175 Base-Backbone interact. energy: -1.300 local terms energy: -283.113334 where: bonds (distance) C4'-P energy: -50.352 bonds (distance) P-C4' energy: -55.986 flat angles C4'-P-C4' energy: -64.083 flat angles P-C4'-P energy: -36.335 tors. eta vs tors. theta energy: -76.358 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -965.263149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.263149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.463149 (E_RNA) where: Base-Base interactions energy: -566.133 where: short stacking energy: -235.618 Base-Backbone interact. energy: -0.660 local terms energy: -261.670221 where: bonds (distance) C4'-P energy: -47.299 bonds (distance) P-C4' energy: -58.058 flat angles C4'-P-C4' energy: -56.713 flat angles P-C4'-P energy: -32.740 tors. eta vs tors. theta energy: -66.860 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -876.970506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.970506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.170506 (E_RNA) where: Base-Base interactions energy: -498.523 where: short stacking energy: -211.025 Base-Backbone interact. energy: -1.421 local terms energy: -240.226430 where: bonds (distance) C4'-P energy: -45.359 bonds (distance) P-C4' energy: -47.684 flat angles C4'-P-C4' energy: -51.565 flat angles P-C4'-P energy: -35.880 tors. eta vs tors. theta energy: -59.738 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -867.234442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.234442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.034442 (E_RNA) where: Base-Base interactions energy: -493.659 where: short stacking energy: -200.872 Base-Backbone interact. energy: -0.832 local terms energy: -239.543501 where: bonds (distance) C4'-P energy: -48.982 bonds (distance) P-C4' energy: -58.846 flat angles C4'-P-C4' energy: -51.962 flat angles P-C4'-P energy: -26.018 tors. eta vs tors. theta energy: -53.735 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -798.689494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.689494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.689494 (E_RNA) where: Base-Base interactions energy: -425.499 where: short stacking energy: -160.962 Base-Backbone interact. energy: -0.492 local terms energy: -237.697835 where: bonds (distance) C4'-P energy: -56.369 bonds (distance) P-C4' energy: -47.126 flat angles C4'-P-C4' energy: -57.704 flat angles P-C4'-P energy: -34.543 tors. eta vs tors. theta energy: -41.956 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -742.965688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.965688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.965688 (E_RNA) where: Base-Base interactions energy: -404.308 where: short stacking energy: -172.620 Base-Backbone interact. energy: -1.188 local terms energy: -202.469452 where: bonds (distance) C4'-P energy: -39.329 bonds (distance) P-C4' energy: -41.193 flat angles C4'-P-C4' energy: -45.974 flat angles P-C4'-P energy: -36.047 tors. eta vs tors. theta energy: -39.927 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -756.681234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.681234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.681234 (E_RNA) where: Base-Base interactions energy: -399.287 where: short stacking energy: -173.617 Base-Backbone interact. energy: 0.129 local terms energy: -222.523433 where: bonds (distance) C4'-P energy: -51.175 bonds (distance) P-C4' energy: -44.163 flat angles C4'-P-C4' energy: -58.077 flat angles P-C4'-P energy: -26.152 tors. eta vs tors. theta energy: -42.956 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -688.797697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.797697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.997697 (E_RNA) where: Base-Base interactions energy: -372.663 where: short stacking energy: -154.883 Base-Backbone interact. energy: -0.020 local terms energy: -197.314465 where: bonds (distance) C4'-P energy: -38.637 bonds (distance) P-C4' energy: -45.123 flat angles C4'-P-C4' energy: -55.103 flat angles P-C4'-P energy: -24.940 tors. eta vs tors. theta energy: -33.512 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: 1, replica: 5 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -1063.988394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.988394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.188394 (E_RNA) where: Base-Base interactions energy: -642.114 where: short stacking energy: -268.330 Base-Backbone interact. energy: -0.242 local terms energy: -284.833022 where: bonds (distance) C4'-P energy: -55.662 bonds (distance) P-C4' energy: -57.246 flat angles C4'-P-C4' energy: -55.104 flat angles P-C4'-P energy: -43.949 tors. eta vs tors. theta energy: -72.872 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -1055.399587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.399587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.399587 (E_RNA) where: Base-Base interactions energy: -643.010 where: short stacking energy: -254.962 Base-Backbone interact. energy: 0.043 local terms energy: -277.432531 where: bonds (distance) C4'-P energy: -56.704 bonds (distance) P-C4' energy: -55.674 flat angles C4'-P-C4' energy: -56.182 flat angles P-C4'-P energy: -36.352 tors. eta vs tors. theta energy: -72.520 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -985.340679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.340679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.540679 (E_RNA) where: Base-Base interactions energy: -581.711 where: short stacking energy: -237.096 Base-Backbone interact. energy: -1.580 local terms energy: -265.249567 where: bonds (distance) C4'-P energy: -50.628 bonds (distance) P-C4' energy: -38.841 flat angles C4'-P-C4' energy: -62.329 flat angles P-C4'-P energy: -44.917 tors. eta vs tors. theta energy: -68.534 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -982.532963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.532963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.532963 (E_RNA) where: Base-Base interactions energy: -560.707 where: short stacking energy: -245.731 Base-Backbone interact. energy: -0.339 local terms energy: -286.486500 where: bonds (distance) C4'-P energy: -55.985 bonds (distance) P-C4' energy: -52.043 flat angles C4'-P-C4' energy: -60.904 flat angles P-C4'-P energy: -40.943 tors. eta vs tors. theta energy: -76.611 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -911.066347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.066347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.266347 (E_RNA) where: Base-Base interactions energy: -514.975 where: short stacking energy: -236.803 Base-Backbone interact. energy: 0.379 local terms energy: -259.670850 where: bonds (distance) C4'-P energy: -50.742 bonds (distance) P-C4' energy: -53.242 flat angles C4'-P-C4' energy: -61.235 flat angles P-C4'-P energy: -31.782 tors. eta vs tors. theta energy: -62.670 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -848.970103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.970103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.170103 (E_RNA) where: Base-Base interactions energy: -466.183 where: short stacking energy: -209.850 Base-Backbone interact. energy: -0.583 local terms energy: -245.404942 where: bonds (distance) C4'-P energy: -54.978 bonds (distance) P-C4' energy: -44.257 flat angles C4'-P-C4' energy: -53.166 flat angles P-C4'-P energy: -45.266 tors. eta vs tors. theta energy: -47.739 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -803.262358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.262358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.662358 (E_RNA) where: Base-Base interactions energy: -424.296 where: short stacking energy: -185.702 Base-Backbone interact. energy: 1.867 local terms energy: -251.232549 where: bonds (distance) C4'-P energy: -50.821 bonds (distance) P-C4' energy: -54.729 flat angles C4'-P-C4' energy: -57.652 flat angles P-C4'-P energy: -43.218 tors. eta vs tors. theta energy: -44.812 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -790.797993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.797993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.397993 (E_RNA) where: Base-Base interactions energy: -448.404 where: short stacking energy: -198.284 Base-Backbone interact. energy: -0.417 local terms energy: -210.577377 where: bonds (distance) C4'-P energy: -44.102 bonds (distance) P-C4' energy: -41.824 flat angles C4'-P-C4' energy: -47.003 flat angles P-C4'-P energy: -25.625 tors. eta vs tors. theta energy: -52.023 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -746.297491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.297491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.897491 (E_RNA) where: Base-Base interactions energy: -411.601 where: short stacking energy: -180.552 Base-Backbone interact. energy: -0.060 local terms energy: -203.236841 where: bonds (distance) C4'-P energy: -45.909 bonds (distance) P-C4' energy: -53.829 flat angles C4'-P-C4' energy: -41.354 flat angles P-C4'-P energy: -23.005 tors. eta vs tors. theta energy: -39.140 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -705.773261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.773261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.773261 (E_RNA) where: Base-Base interactions energy: -374.039 where: short stacking energy: -151.926 Base-Backbone interact. energy: 1.160 local terms energy: -197.894624 where: bonds (distance) C4'-P energy: -52.871 bonds (distance) P-C4' energy: -47.947 flat angles C4'-P-C4' energy: -44.418 flat angles P-C4'-P energy: -24.620 tors. eta vs tors. theta energy: -28.038 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -1071.564246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.564246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.564246 (E_RNA) where: Base-Base interactions energy: -639.771 where: short stacking energy: -265.152 Base-Backbone interact. energy: -2.310 local terms energy: -294.483692 where: bonds (distance) C4'-P energy: -56.019 bonds (distance) P-C4' energy: -59.310 flat angles C4'-P-C4' energy: -61.246 flat angles P-C4'-P energy: -46.611 tors. eta vs tors. theta energy: -71.298 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -1056.786795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.786795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.986795 (E_RNA) where: Base-Base interactions energy: -616.601 where: short stacking energy: -238.223 Base-Backbone interact. energy: -1.939 local terms energy: -301.446287 where: bonds (distance) C4'-P energy: -53.882 bonds (distance) P-C4' energy: -64.856 flat angles C4'-P-C4' energy: -64.480 flat angles P-C4'-P energy: -42.595 tors. eta vs tors. theta energy: -75.634 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -1012.373574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.373574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.573574 (E_RNA) where: Base-Base interactions energy: -594.348 where: short stacking energy: -259.811 Base-Backbone interact. energy: 1.159 local terms energy: -282.385422 where: bonds (distance) C4'-P energy: -49.045 bonds (distance) P-C4' energy: -50.150 flat angles C4'-P-C4' energy: -64.008 flat angles P-C4'-P energy: -40.920 tors. eta vs tors. theta energy: -78.262 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -958.733013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.733013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.533013 (E_RNA) where: Base-Base interactions energy: -543.497 where: short stacking energy: -226.737 Base-Backbone interact. energy: -0.166 local terms energy: -281.870090 where: bonds (distance) C4'-P energy: -53.271 bonds (distance) P-C4' energy: -61.284 flat angles C4'-P-C4' energy: -54.315 flat angles P-C4'-P energy: -42.113 tors. eta vs tors. theta energy: -70.888 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -877.772600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.772600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.772600 (E_RNA) where: Base-Base interactions energy: -481.358 where: short stacking energy: -214.938 Base-Backbone interact. energy: -2.166 local terms energy: -259.248114 where: bonds (distance) C4'-P energy: -44.865 bonds (distance) P-C4' energy: -54.746 flat angles C4'-P-C4' energy: -59.841 flat angles P-C4'-P energy: -41.490 tors. eta vs tors. theta energy: -58.306 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -888.923518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.923518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.723518 (E_RNA) where: Base-Base interactions energy: -515.141 where: short stacking energy: -231.460 Base-Backbone interact. energy: -0.479 local terms energy: -240.103772 where: bonds (distance) C4'-P energy: -51.896 bonds (distance) P-C4' energy: -34.132 flat angles C4'-P-C4' energy: -54.046 flat angles P-C4'-P energy: -36.703 tors. eta vs tors. theta energy: -63.326 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -787.737499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.737499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.537499 (E_RNA) where: Base-Base interactions energy: -442.731 where: short stacking energy: -177.459 Base-Backbone interact. energy: 1.317 local terms energy: -213.122889 where: bonds (distance) C4'-P energy: -52.150 bonds (distance) P-C4' energy: -37.284 flat angles C4'-P-C4' energy: -49.931 flat angles P-C4'-P energy: -33.041 tors. eta vs tors. theta energy: -40.717 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -758.622694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.622694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.422694 (E_RNA) where: Base-Base interactions energy: -419.512 where: short stacking energy: -191.370 Base-Backbone interact. energy: 1.753 local terms energy: -207.664120 where: bonds (distance) C4'-P energy: -51.540 bonds (distance) P-C4' energy: -34.813 flat angles C4'-P-C4' energy: -45.220 flat angles P-C4'-P energy: -36.613 tors. eta vs tors. theta energy: -39.477 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -790.197869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.197869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.797869 (E_RNA) where: Base-Base interactions energy: -437.012 where: short stacking energy: -185.950 Base-Backbone interact. energy: -1.902 local terms energy: -219.884069 where: bonds (distance) C4'-P energy: -44.497 bonds (distance) P-C4' energy: -34.441 flat angles C4'-P-C4' energy: -48.958 flat angles P-C4'-P energy: -40.557 tors. eta vs tors. theta energy: -51.431 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -708.988284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.988284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.988284 (E_RNA) where: Base-Base interactions energy: -370.072 where: short stacking energy: -151.094 Base-Backbone interact. energy: -2.054 local terms energy: -201.861826 where: bonds (distance) C4'-P energy: -53.010 bonds (distance) P-C4' energy: -41.220 flat angles C4'-P-C4' energy: -48.946 flat angles P-C4'-P energy: -31.138 tors. eta vs tors. theta energy: -27.548 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -1072.443774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.443774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.443774 (E_RNA) where: Base-Base interactions energy: -649.601 where: short stacking energy: -260.370 Base-Backbone interact. energy: -0.434 local terms energy: -287.409206 where: bonds (distance) C4'-P energy: -58.694 bonds (distance) P-C4' energy: -62.099 flat angles C4'-P-C4' energy: -52.436 flat angles P-C4'-P energy: -39.430 tors. eta vs tors. theta energy: -74.750 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -1068.792274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.792274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.792274 (E_RNA) where: Base-Base interactions energy: -634.798 where: short stacking energy: -250.186 Base-Backbone interact. energy: -0.873 local terms energy: -298.121108 where: bonds (distance) C4'-P energy: -59.817 bonds (distance) P-C4' energy: -60.337 flat angles C4'-P-C4' energy: -59.401 flat angles P-C4'-P energy: -39.860 tors. eta vs tors. theta energy: -78.706 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -995.713444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.713444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.713444 (E_RNA) where: Base-Base interactions energy: -568.727 where: short stacking energy: -250.319 Base-Backbone interact. energy: -0.188 local terms energy: -291.798191 where: bonds (distance) C4'-P energy: -57.859 bonds (distance) P-C4' energy: -56.775 flat angles C4'-P-C4' energy: -58.265 flat angles P-C4'-P energy: -49.013 tors. eta vs tors. theta energy: -69.887 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -980.148944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.148944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.348944 (E_RNA) where: Base-Base interactions energy: -556.771 where: short stacking energy: -236.721 Base-Backbone interact. energy: -2.620 local terms energy: -283.957703 where: bonds (distance) C4'-P energy: -53.070 bonds (distance) P-C4' energy: -47.720 flat angles C4'-P-C4' energy: -68.351 flat angles P-C4'-P energy: -41.028 tors. eta vs tors. theta energy: -73.789 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -904.032213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.032213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.232213 (E_RNA) where: Base-Base interactions energy: -505.826 where: short stacking energy: -222.188 Base-Backbone interact. energy: -1.604 local terms energy: -268.802950 where: bonds (distance) C4'-P energy: -52.467 bonds (distance) P-C4' energy: -58.047 flat angles C4'-P-C4' energy: -58.290 flat angles P-C4'-P energy: -36.981 tors. eta vs tors. theta energy: -63.018 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -888.648695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.648695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.848695 (E_RNA) where: Base-Base interactions energy: -488.891 where: short stacking energy: -212.572 Base-Backbone interact. energy: -0.500 local terms energy: -262.457079 where: bonds (distance) C4'-P energy: -56.092 bonds (distance) P-C4' energy: -48.320 flat angles C4'-P-C4' energy: -55.537 flat angles P-C4'-P energy: -38.958 tors. eta vs tors. theta energy: -63.550 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -795.965208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.965208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.365208 (E_RNA) where: Base-Base interactions energy: -434.011 where: short stacking energy: -189.269 Base-Backbone interact. energy: -1.956 local terms energy: -230.397503 where: bonds (distance) C4'-P energy: -41.534 bonds (distance) P-C4' energy: -44.145 flat angles C4'-P-C4' energy: -57.220 flat angles P-C4'-P energy: -35.215 tors. eta vs tors. theta energy: -52.283 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -763.349337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.349337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.349337 (E_RNA) where: Base-Base interactions energy: -413.061 where: short stacking energy: -182.032 Base-Backbone interact. energy: 0.450 local terms energy: -215.739073 where: bonds (distance) C4'-P energy: -41.969 bonds (distance) P-C4' energy: -49.923 flat angles C4'-P-C4' energy: -50.137 flat angles P-C4'-P energy: -30.561 tors. eta vs tors. theta energy: -43.150 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -748.168560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.168560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.168560 (E_RNA) where: Base-Base interactions energy: -397.310 where: short stacking energy: -170.186 Base-Backbone interact. energy: -0.794 local terms energy: -215.063807 where: bonds (distance) C4'-P energy: -44.862 bonds (distance) P-C4' energy: -48.555 flat angles C4'-P-C4' energy: -49.028 flat angles P-C4'-P energy: -32.525 tors. eta vs tors. theta energy: -40.094 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -686.635671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.635671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.035671 (E_RNA) where: Base-Base interactions energy: -378.463 where: short stacking energy: -157.545 Base-Backbone interact. energy: 1.894 local terms energy: -180.466479 where: bonds (distance) C4'-P energy: -39.578 bonds (distance) P-C4' energy: -45.993 flat angles C4'-P-C4' energy: -37.656 flat angles P-C4'-P energy: -29.031 tors. eta vs tors. theta energy: -28.209 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -1073.625940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.625940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.625940 (E_RNA) where: Base-Base interactions energy: -658.719 where: short stacking energy: -246.189 Base-Backbone interact. energy: -0.991 local terms energy: -278.915952 where: bonds (distance) C4'-P energy: -50.171 bonds (distance) P-C4' energy: -53.779 flat angles C4'-P-C4' energy: -60.301 flat angles P-C4'-P energy: -45.528 tors. eta vs tors. theta energy: -69.138 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -1071.870413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.870413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.870413 (E_RNA) where: Base-Base interactions energy: -629.109 where: short stacking energy: -258.009 Base-Backbone interact. energy: -0.824 local terms energy: -306.937688 where: bonds (distance) C4'-P energy: -60.288 bonds (distance) P-C4' energy: -58.985 flat angles C4'-P-C4' energy: -58.290 flat angles P-C4'-P energy: -47.484 tors. eta vs tors. theta energy: -81.890 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -985.059226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.059226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.059226 (E_RNA) where: Base-Base interactions energy: -579.606 where: short stacking energy: -247.349 Base-Backbone interact. energy: -2.190 local terms energy: -268.263486 where: bonds (distance) C4'-P energy: -60.997 bonds (distance) P-C4' energy: -43.910 flat angles C4'-P-C4' energy: -53.032 flat angles P-C4'-P energy: -40.842 tors. eta vs tors. theta energy: -69.482 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -958.179663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.179663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.179663 (E_RNA) where: Base-Base interactions energy: -557.786 where: short stacking energy: -236.928 Base-Backbone interact. energy: -0.912 local terms energy: -264.481115 where: bonds (distance) C4'-P energy: -47.180 bonds (distance) P-C4' energy: -54.064 flat angles C4'-P-C4' energy: -56.569 flat angles P-C4'-P energy: -41.656 tors. eta vs tors. theta energy: -65.012 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -901.034950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.034950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.834950 (E_RNA) where: Base-Base interactions energy: -498.417 where: short stacking energy: -211.731 Base-Backbone interact. energy: -0.920 local terms energy: -268.497609 where: bonds (distance) C4'-P energy: -53.581 bonds (distance) P-C4' energy: -52.068 flat angles C4'-P-C4' energy: -63.914 flat angles P-C4'-P energy: -36.243 tors. eta vs tors. theta energy: -62.693 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -891.883141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.883141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.483141 (E_RNA) where: Base-Base interactions energy: -509.604 where: short stacking energy: -221.785 Base-Backbone interact. energy: -0.480 local terms energy: -250.399701 where: bonds (distance) C4'-P energy: -46.694 bonds (distance) P-C4' energy: -54.094 flat angles C4'-P-C4' energy: -53.746 flat angles P-C4'-P energy: -36.079 tors. eta vs tors. theta energy: -59.787 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -793.987331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.987331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.987331 (E_RNA) where: Base-Base interactions energy: -441.236 where: short stacking energy: -189.360 Base-Backbone interact. energy: -0.122 local terms energy: -217.629187 where: bonds (distance) C4'-P energy: -56.343 bonds (distance) P-C4' energy: -46.120 flat angles C4'-P-C4' energy: -44.613 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: -48.842 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -758.636845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.636845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.236845 (E_RNA) where: Base-Base interactions energy: -411.282 where: short stacking energy: -179.708 Base-Backbone interact. energy: -0.941 local terms energy: -215.013952 where: bonds (distance) C4'-P energy: -45.723 bonds (distance) P-C4' energy: -52.101 flat angles C4'-P-C4' energy: -46.766 flat angles P-C4'-P energy: -27.558 tors. eta vs tors. theta energy: -42.867 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -758.403843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.403843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.603843 (E_RNA) where: Base-Base interactions energy: -405.294 where: short stacking energy: -174.108 Base-Backbone interact. energy: 0.662 local terms energy: -216.972175 where: bonds (distance) C4'-P energy: -54.371 bonds (distance) P-C4' energy: -40.012 flat angles C4'-P-C4' energy: -51.110 flat angles P-C4'-P energy: -34.155 tors. eta vs tors. theta energy: -37.324 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -674.885514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.885514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.085514 (E_RNA) where: Base-Base interactions energy: -346.497 where: short stacking energy: -142.292 Base-Backbone interact. energy: 0.054 local terms energy: -209.642066 where: bonds (distance) C4'-P energy: -42.697 bonds (distance) P-C4' energy: -51.024 flat angles C4'-P-C4' energy: -56.818 flat angles P-C4'-P energy: -29.834 tors. eta vs tors. theta energy: -29.268 Dist. restrs. and SS energy: -118.800 (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: 110 Temperature: 0.900000 Total energy: -1076.857408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.857408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.857408 (E_RNA) where: Base-Base interactions energy: -666.204 where: short stacking energy: -248.719 Base-Backbone interact. energy: -0.068 local terms energy: -275.584586 where: bonds (distance) C4'-P energy: -49.835 bonds (distance) P-C4' energy: -51.980 flat angles C4'-P-C4' energy: -67.267 flat angles P-C4'-P energy: -37.967 tors. eta vs tors. theta energy: -68.536 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -1071.411004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.411004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.611004 (E_RNA) where: Base-Base interactions energy: -636.246 where: short stacking energy: -263.122 Base-Backbone interact. energy: -1.026 local terms energy: -297.339301 where: bonds (distance) C4'-P energy: -50.359 bonds (distance) P-C4' energy: -56.695 flat angles C4'-P-C4' energy: -66.599 flat angles P-C4'-P energy: -48.778 tors. eta vs tors. theta energy: -74.908 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -984.668906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.668906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.868906 (E_RNA) where: Base-Base interactions energy: -590.255 where: short stacking energy: -242.293 Base-Backbone interact. energy: -0.172 local terms energy: -257.441217 where: bonds (distance) C4'-P energy: -41.925 bonds (distance) P-C4' energy: -56.791 flat angles C4'-P-C4' energy: -57.377 flat angles P-C4'-P energy: -37.969 tors. eta vs tors. theta energy: -63.381 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -937.913484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.913484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.913484 (E_RNA) where: Base-Base interactions energy: -544.463 where: short stacking energy: -215.752 Base-Backbone interact. energy: -1.212 local terms energy: -257.238446 where: bonds (distance) C4'-P energy: -52.872 bonds (distance) P-C4' energy: -53.558 flat angles C4'-P-C4' energy: -56.044 flat angles P-C4'-P energy: -34.972 tors. eta vs tors. theta energy: -59.793 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -892.258131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.258131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.058131 (E_RNA) where: Base-Base interactions energy: -502.076 where: short stacking energy: -213.234 Base-Backbone interact. energy: 0.510 local terms energy: -257.493044 where: bonds (distance) C4'-P energy: -49.620 bonds (distance) P-C4' energy: -54.180 flat angles C4'-P-C4' energy: -57.990 flat angles P-C4'-P energy: -38.147 tors. eta vs tors. theta energy: -57.556 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -874.776335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.776335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.776335 (E_RNA) where: Base-Base interactions energy: -503.464 where: short stacking energy: -203.502 Base-Backbone interact. energy: 0.125 local terms energy: -236.437324 where: bonds (distance) C4'-P energy: -41.748 bonds (distance) P-C4' energy: -46.872 flat angles C4'-P-C4' energy: -62.993 flat angles P-C4'-P energy: -28.954 tors. eta vs tors. theta energy: -55.869 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -821.812930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.812930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.812930 (E_RNA) where: Base-Base interactions energy: -481.325 where: short stacking energy: -186.362 Base-Backbone interact. energy: -0.648 local terms energy: -204.840310 where: bonds (distance) C4'-P energy: -39.448 bonds (distance) P-C4' energy: -40.689 flat angles C4'-P-C4' energy: -44.433 flat angles P-C4'-P energy: -36.274 tors. eta vs tors. theta energy: -43.996 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -757.367113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.367113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.167113 (E_RNA) where: Base-Base interactions energy: -418.238 where: short stacking energy: -162.435 Base-Backbone interact. energy: -1.399 local terms energy: -204.530149 where: bonds (distance) C4'-P energy: -46.245 bonds (distance) P-C4' energy: -50.706 flat angles C4'-P-C4' energy: -37.885 flat angles P-C4'-P energy: -35.418 tors. eta vs tors. theta energy: -34.277 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -709.930961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.930961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.530961 (E_RNA) where: Base-Base interactions energy: -393.555 where: short stacking energy: -159.869 Base-Backbone interact. energy: -1.355 local terms energy: -192.621115 where: bonds (distance) C4'-P energy: -37.563 bonds (distance) P-C4' energy: -43.653 flat angles C4'-P-C4' energy: -45.058 flat angles P-C4'-P energy: -35.146 tors. eta vs tors. theta energy: -31.201 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: 10, replica: 3 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -726.610312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.610312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.010312 (E_RNA) where: Base-Base interactions energy: -396.275 where: short stacking energy: -158.378 Base-Backbone interact. energy: 2.856 local terms energy: -203.591763 where: bonds (distance) C4'-P energy: -45.310 bonds (distance) P-C4' energy: -40.576 flat angles C4'-P-C4' energy: -49.158 flat angles P-C4'-P energy: -35.400 tors. eta vs tors. theta energy: -33.148 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -1096.082821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.082821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.282821 (E_RNA) where: Base-Base interactions energy: -667.602 where: short stacking energy: -258.361 Base-Backbone interact. energy: -1.563 local terms energy: -290.117849 where: bonds (distance) C4'-P energy: -56.385 bonds (distance) P-C4' energy: -58.004 flat angles C4'-P-C4' energy: -64.624 flat angles P-C4'-P energy: -37.750 tors. eta vs tors. theta energy: -73.355 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -1042.295518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.295518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.495518 (E_RNA) where: Base-Base interactions energy: -616.384 where: short stacking energy: -251.684 Base-Backbone interact. energy: -1.355 local terms energy: -287.757067 where: bonds (distance) C4'-P energy: -48.233 bonds (distance) P-C4' energy: -55.131 flat angles C4'-P-C4' energy: -68.107 flat angles P-C4'-P energy: -42.428 tors. eta vs tors. theta energy: -73.857 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -1024.672913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.672913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.872913 (E_RNA) where: Base-Base interactions energy: -607.522 where: short stacking energy: -254.139 Base-Backbone interact. energy: -1.034 local terms energy: -279.316508 where: bonds (distance) C4'-P energy: -51.161 bonds (distance) P-C4' energy: -54.914 flat angles C4'-P-C4' energy: -60.168 flat angles P-C4'-P energy: -45.103 tors. eta vs tors. theta energy: -67.970 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -953.717049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.717049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.917049 (E_RNA) where: Base-Base interactions energy: -543.931 where: short stacking energy: -227.990 Base-Backbone interact. energy: 3.895 local terms energy: -276.881166 where: bonds (distance) C4'-P energy: -58.857 bonds (distance) P-C4' energy: -54.874 flat angles C4'-P-C4' energy: -61.185 flat angles P-C4'-P energy: -37.681 tors. eta vs tors. theta energy: -64.283 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -913.011809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.011809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.811809 (E_RNA) where: Base-Base interactions energy: -517.010 where: short stacking energy: -233.848 Base-Backbone interact. energy: 3.995 local terms energy: -266.796086 where: bonds (distance) C4'-P energy: -37.495 bonds (distance) P-C4' energy: -58.049 flat angles C4'-P-C4' energy: -65.007 flat angles P-C4'-P energy: -34.711 tors. eta vs tors. theta energy: -71.535 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -870.309496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.309496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.109496 (E_RNA) where: Base-Base interactions energy: -488.029 where: short stacking energy: -212.197 Base-Backbone interact. energy: -0.514 local terms energy: -248.566141 where: bonds (distance) C4'-P energy: -55.723 bonds (distance) P-C4' energy: -46.925 flat angles C4'-P-C4' energy: -52.693 flat angles P-C4'-P energy: -34.004 tors. eta vs tors. theta energy: -59.220 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -799.737140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.737140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.937140 (E_RNA) where: Base-Base interactions energy: -439.436 where: short stacking energy: -183.473 Base-Backbone interact. energy: -0.472 local terms energy: -223.028621 where: bonds (distance) C4'-P energy: -49.280 bonds (distance) P-C4' energy: -48.547 flat angles C4'-P-C4' energy: -48.675 flat angles P-C4'-P energy: -32.895 tors. eta vs tors. theta energy: -43.632 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -787.496422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.496422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.896422 (E_RNA) where: Base-Base interactions energy: -448.949 where: short stacking energy: -197.711 Base-Backbone interact. energy: -0.096 local terms energy: -208.851427 where: bonds (distance) C4'-P energy: -40.298 bonds (distance) P-C4' energy: -48.603 flat angles C4'-P-C4' energy: -43.253 flat angles P-C4'-P energy: -28.151 tors. eta vs tors. theta energy: -48.547 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -750.830497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.830497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.830497 (E_RNA) where: Base-Base interactions energy: -411.347 where: short stacking energy: -183.489 Base-Backbone interact. energy: 2.372 local terms energy: -206.855667 where: bonds (distance) C4'-P energy: -43.678 bonds (distance) P-C4' energy: -48.841 flat angles C4'-P-C4' energy: -54.327 flat angles P-C4'-P energy: -27.290 tors. eta vs tors. theta energy: -32.720 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -707.129515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.129515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.929515 (E_RNA) where: Base-Base interactions energy: -379.981 where: short stacking energy: -158.396 Base-Backbone interact. energy: 3.113 local terms energy: -206.061872 where: bonds (distance) C4'-P energy: -44.585 bonds (distance) P-C4' energy: -44.892 flat angles C4'-P-C4' energy: -45.213 flat angles P-C4'-P energy: -29.914 tors. eta vs tors. theta energy: -41.459 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -1076.323794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.323794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.523794 (E_RNA) where: Base-Base interactions energy: -652.553 where: short stacking energy: -261.977 Base-Backbone interact. energy: -0.794 local terms energy: -286.177206 where: bonds (distance) C4'-P energy: -56.554 bonds (distance) P-C4' energy: -56.727 flat angles C4'-P-C4' energy: -62.411 flat angles P-C4'-P energy: -35.770 tors. eta vs tors. theta energy: -74.716 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -1014.584857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.584857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.784857 (E_RNA) where: Base-Base interactions energy: -600.235 where: short stacking energy: -244.606 Base-Backbone interact. energy: -3.573 local terms energy: -273.976850 where: bonds (distance) C4'-P energy: -51.315 bonds (distance) P-C4' energy: -54.280 flat angles C4'-P-C4' energy: -60.435 flat angles P-C4'-P energy: -39.184 tors. eta vs tors. theta energy: -68.762 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -1004.627940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.627940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.627940 (E_RNA) where: Base-Base interactions energy: -590.312 where: short stacking energy: -250.626 Base-Backbone interact. energy: 0.972 local terms energy: -280.287668 where: bonds (distance) C4'-P energy: -45.242 bonds (distance) P-C4' energy: -62.514 flat angles C4'-P-C4' energy: -64.264 flat angles P-C4'-P energy: -38.213 tors. eta vs tors. theta energy: -70.055 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -980.140061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.140061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.340061 (E_RNA) where: Base-Base interactions energy: -568.881 where: short stacking energy: -228.295 Base-Backbone interact. energy: -1.630 local terms energy: -272.828498 where: bonds (distance) C4'-P energy: -58.466 bonds (distance) P-C4' energy: -43.766 flat angles C4'-P-C4' energy: -66.736 flat angles P-C4'-P energy: -41.838 tors. eta vs tors. theta energy: -62.023 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -883.814152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.814152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.814152 (E_RNA) where: Base-Base interactions energy: -503.614 where: short stacking energy: -217.925 Base-Backbone interact. energy: -0.284 local terms energy: -244.916779 where: bonds (distance) C4'-P energy: -47.944 bonds (distance) P-C4' energy: -43.506 flat angles C4'-P-C4' energy: -56.293 flat angles P-C4'-P energy: -33.445 tors. eta vs tors. theta energy: -63.729 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -872.789899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.789899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.389899 (E_RNA) where: Base-Base interactions energy: -505.806 where: short stacking energy: -209.703 Base-Backbone interact. energy: -0.557 local terms energy: -235.026577 where: bonds (distance) C4'-P energy: -39.967 bonds (distance) P-C4' energy: -54.132 flat angles C4'-P-C4' energy: -58.356 flat angles P-C4'-P energy: -27.577 tors. eta vs tors. theta energy: -54.995 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -821.336390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.336390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.936390 (E_RNA) where: Base-Base interactions energy: -467.707 where: short stacking energy: -186.486 Base-Backbone interact. energy: -0.755 local terms energy: -221.474321 where: bonds (distance) C4'-P energy: -48.546 bonds (distance) P-C4' energy: -40.508 flat angles C4'-P-C4' energy: -52.973 flat angles P-C4'-P energy: -26.806 tors. eta vs tors. theta energy: -52.642 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -799.113908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.113908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.913908 (E_RNA) where: Base-Base interactions energy: -432.300 where: short stacking energy: -203.822 Base-Backbone interact. energy: -0.661 local terms energy: -232.952618 where: bonds (distance) C4'-P energy: -58.410 bonds (distance) P-C4' energy: -40.236 flat angles C4'-P-C4' energy: -56.280 flat angles P-C4'-P energy: -24.875 tors. eta vs tors. theta energy: -53.152 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -740.517055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.517055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.317055 (E_RNA) where: Base-Base interactions energy: -414.461 where: short stacking energy: -154.488 Base-Backbone interact. energy: -1.076 local terms energy: -191.779474 where: bonds (distance) C4'-P energy: -37.380 bonds (distance) P-C4' energy: -34.410 flat angles C4'-P-C4' energy: -50.677 flat angles P-C4'-P energy: -34.156 tors. eta vs tors. theta energy: -35.156 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -704.249173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.249173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.049173 (E_RNA) where: Base-Base interactions energy: -390.489 where: short stacking energy: -147.067 Base-Backbone interact. energy: -1.036 local terms energy: -179.524860 where: bonds (distance) C4'-P energy: -42.248 bonds (distance) P-C4' energy: -44.840 flat angles C4'-P-C4' energy: -40.627 flat angles P-C4'-P energy: -29.599 tors. eta vs tors. theta energy: -22.211 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -1071.345268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.345268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.145268 (E_RNA) where: Base-Base interactions energy: -651.511 where: short stacking energy: -253.734 Base-Backbone interact. energy: -1.084 local terms energy: -285.550445 where: bonds (distance) C4'-P energy: -53.614 bonds (distance) P-C4' energy: -59.063 flat angles C4'-P-C4' energy: -60.053 flat angles P-C4'-P energy: -35.833 tors. eta vs tors. theta energy: -76.986 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -1096.193825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.193825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.393825 (E_RNA) where: Base-Base interactions energy: -665.402 where: short stacking energy: -270.470 Base-Backbone interact. energy: -0.035 local terms energy: -293.956151 where: bonds (distance) C4'-P energy: -53.946 bonds (distance) P-C4' energy: -56.288 flat angles C4'-P-C4' energy: -63.841 flat angles P-C4'-P energy: -41.610 tors. eta vs tors. theta energy: -78.272 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -997.129312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.129312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.329312 (E_RNA) where: Base-Base interactions energy: -608.542 where: short stacking energy: -246.005 Base-Backbone interact. energy: -0.744 local terms energy: -251.043523 where: bonds (distance) C4'-P energy: -46.806 bonds (distance) P-C4' energy: -51.370 flat angles C4'-P-C4' energy: -57.427 flat angles P-C4'-P energy: -28.824 tors. eta vs tors. theta energy: -66.616 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -947.935158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.935158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.135158 (E_RNA) where: Base-Base interactions energy: -549.968 where: short stacking energy: -220.613 Base-Backbone interact. energy: -1.339 local terms energy: -259.827935 where: bonds (distance) C4'-P energy: -51.293 bonds (distance) P-C4' energy: -50.977 flat angles C4'-P-C4' energy: -53.690 flat angles P-C4'-P energy: -41.547 tors. eta vs tors. theta energy: -62.321 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -889.634925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.634925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.234925 (E_RNA) where: Base-Base interactions energy: -501.111 where: short stacking energy: -226.424 Base-Backbone interact. energy: 1.042 local terms energy: -258.165908 where: bonds (distance) C4'-P energy: -43.076 bonds (distance) P-C4' energy: -52.435 flat angles C4'-P-C4' energy: -64.199 flat angles P-C4'-P energy: -38.723 tors. eta vs tors. theta energy: -59.733 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -863.307394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.307394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.307394 (E_RNA) where: Base-Base interactions energy: -485.665 where: short stacking energy: -199.503 Base-Backbone interact. energy: 0.741 local terms energy: -243.383024 where: bonds (distance) C4'-P energy: -44.152 bonds (distance) P-C4' energy: -46.736 flat angles C4'-P-C4' energy: -61.692 flat angles P-C4'-P energy: -38.258 tors. eta vs tors. theta energy: -52.546 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -816.569675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.569675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.569675 (E_RNA) where: Base-Base interactions energy: -465.485 where: short stacking energy: -180.559 Base-Backbone interact. energy: 0.021 local terms energy: -216.105537 where: bonds (distance) C4'-P energy: -48.966 bonds (distance) P-C4' energy: -45.507 flat angles C4'-P-C4' energy: -48.090 flat angles P-C4'-P energy: -24.370 tors. eta vs tors. theta energy: -49.173 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -798.326396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.326396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.526396 (E_RNA) where: Base-Base interactions energy: -435.287 where: short stacking energy: -171.666 Base-Backbone interact. energy: 0.568 local terms energy: -226.807458 where: bonds (distance) C4'-P energy: -46.458 bonds (distance) P-C4' energy: -54.516 flat angles C4'-P-C4' energy: -48.215 flat angles P-C4'-P energy: -32.268 tors. eta vs tors. theta energy: -45.350 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -766.838758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.838758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.038758 (E_RNA) where: Base-Base interactions energy: -424.074 where: short stacking energy: -175.926 Base-Backbone interact. energy: -1.161 local terms energy: -204.804268 where: bonds (distance) C4'-P energy: -34.921 bonds (distance) P-C4' energy: -42.939 flat angles C4'-P-C4' energy: -46.902 flat angles P-C4'-P energy: -35.155 tors. eta vs tors. theta energy: -44.886 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -723.880578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.880578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.080578 (E_RNA) where: Base-Base interactions energy: -396.353 where: short stacking energy: -171.922 Base-Backbone interact. energy: 3.676 local terms energy: -203.403388 where: bonds (distance) C4'-P energy: -33.586 bonds (distance) P-C4' energy: -46.607 flat angles C4'-P-C4' energy: -45.017 flat angles P-C4'-P energy: -32.459 tors. eta vs tors. theta energy: -45.734 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -1070.448290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.448290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.448290 (E_RNA) where: Base-Base interactions energy: -642.933 where: short stacking energy: -260.815 Base-Backbone interact. energy: -1.685 local terms energy: -290.830267 where: bonds (distance) C4'-P energy: -61.236 bonds (distance) P-C4' energy: -56.681 flat angles C4'-P-C4' energy: -58.420 flat angles P-C4'-P energy: -45.441 tors. eta vs tors. theta energy: -69.052 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -1066.520024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.520024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.520024 (E_RNA) where: Base-Base interactions energy: -641.719 where: short stacking energy: -252.902 Base-Backbone interact. energy: -0.538 local terms energy: -289.262818 where: bonds (distance) C4'-P energy: -58.870 bonds (distance) P-C4' energy: -48.883 flat angles C4'-P-C4' energy: -57.000 flat angles P-C4'-P energy: -43.757 tors. eta vs tors. theta energy: -80.753 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -1003.534610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.534610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.734610 (E_RNA) where: Base-Base interactions energy: -577.590 where: short stacking energy: -265.077 Base-Backbone interact. energy: -0.261 local terms energy: -288.884068 where: bonds (distance) C4'-P energy: -55.404 bonds (distance) P-C4' energy: -53.114 flat angles C4'-P-C4' energy: -61.588 flat angles P-C4'-P energy: -41.885 tors. eta vs tors. theta energy: -76.893 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -947.981908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.981908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.581908 (E_RNA) where: Base-Base interactions energy: -541.267 where: short stacking energy: -230.083 Base-Backbone interact. energy: -2.442 local terms energy: -272.872482 where: bonds (distance) C4'-P energy: -49.021 bonds (distance) P-C4' energy: -50.419 flat angles C4'-P-C4' energy: -63.466 flat angles P-C4'-P energy: -45.542 tors. eta vs tors. theta energy: -64.423 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -929.338959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.338959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.138959 (E_RNA) where: Base-Base interactions energy: -528.541 where: short stacking energy: -224.266 Base-Backbone interact. energy: -0.463 local terms energy: -267.135572 where: bonds (distance) C4'-P energy: -47.072 bonds (distance) P-C4' energy: -45.164 flat angles C4'-P-C4' energy: -60.070 flat angles P-C4'-P energy: -45.315 tors. eta vs tors. theta energy: -69.515 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -842.319295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.319295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.119295 (E_RNA) where: Base-Base interactions energy: -473.018 where: short stacking energy: -198.533 Base-Backbone interact. energy: -1.043 local terms energy: -235.058199 where: bonds (distance) C4'-P energy: -47.631 bonds (distance) P-C4' energy: -56.652 flat angles C4'-P-C4' energy: -51.869 flat angles P-C4'-P energy: -31.018 tors. eta vs tors. theta energy: -47.889 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -838.173406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.173406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.373406 (E_RNA) where: Base-Base interactions energy: -455.132 where: short stacking energy: -184.332 Base-Backbone interact. energy: -1.283 local terms energy: -244.958516 where: bonds (distance) C4'-P energy: -58.401 bonds (distance) P-C4' energy: -59.772 flat angles C4'-P-C4' energy: -51.208 flat angles P-C4'-P energy: -27.360 tors. eta vs tors. theta energy: -48.218 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -814.963401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.963401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.763401 (E_RNA) where: Base-Base interactions energy: -456.189 where: short stacking energy: -198.047 Base-Backbone interact. energy: 1.146 local terms energy: -226.719883 where: bonds (distance) C4'-P energy: -49.466 bonds (distance) P-C4' energy: -55.799 flat angles C4'-P-C4' energy: -46.383 flat angles P-C4'-P energy: -25.356 tors. eta vs tors. theta energy: -49.716 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -765.471384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.471384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.271384 (E_RNA) where: Base-Base interactions energy: -410.980 where: short stacking energy: -184.963 Base-Backbone interact. energy: -0.408 local terms energy: -220.883899 where: bonds (distance) C4'-P energy: -47.818 bonds (distance) P-C4' energy: -48.628 flat angles C4'-P-C4' energy: -56.142 flat angles P-C4'-P energy: -32.140 tors. eta vs tors. theta energy: -36.155 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -708.806378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.806378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.406378 (E_RNA) where: Base-Base interactions energy: -379.278 where: short stacking energy: -150.705 Base-Backbone interact. energy: -0.446 local terms energy: -197.681504 where: bonds (distance) C4'-P energy: -36.964 bonds (distance) P-C4' energy: -47.117 flat angles C4'-P-C4' energy: -45.262 flat angles P-C4'-P energy: -30.866 tors. eta vs tors. theta energy: -37.474 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -1077.758490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.758490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.958490 (E_RNA) where: Base-Base interactions energy: -639.155 where: short stacking energy: -260.510 Base-Backbone interact. energy: -1.304 local terms energy: -300.499157 where: bonds (distance) C4'-P energy: -59.487 bonds (distance) P-C4' energy: -62.643 flat angles C4'-P-C4' energy: -70.249 flat angles P-C4'-P energy: -34.470 tors. eta vs tors. theta energy: -73.650 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -1056.787571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.787571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.387571 (E_RNA) where: Base-Base interactions energy: -629.326 where: short stacking energy: -266.920 Base-Backbone interact. energy: -0.092 local terms energy: -295.969787 where: bonds (distance) C4'-P energy: -57.366 bonds (distance) P-C4' energy: -47.094 flat angles C4'-P-C4' energy: -67.426 flat angles P-C4'-P energy: -42.358 tors. eta vs tors. theta energy: -81.726 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -995.167226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.167226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.167226 (E_RNA) where: Base-Base interactions energy: -590.181 where: short stacking energy: -244.052 Base-Backbone interact. energy: -0.885 local terms energy: -269.100839 where: bonds (distance) C4'-P energy: -52.854 bonds (distance) P-C4' energy: -58.002 flat angles C4'-P-C4' energy: -58.071 flat angles P-C4'-P energy: -32.896 tors. eta vs tors. theta energy: -67.278 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -946.585501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.585501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.785501 (E_RNA) where: Base-Base interactions energy: -543.134 where: short stacking energy: -234.339 Base-Backbone interact. energy: -1.327 local terms energy: -265.324305 where: bonds (distance) C4'-P energy: -54.279 bonds (distance) P-C4' energy: -49.200 flat angles C4'-P-C4' energy: -60.022 flat angles P-C4'-P energy: -31.963 tors. eta vs tors. theta energy: -69.860 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -933.064008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.064008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.064008 (E_RNA) where: Base-Base interactions energy: -536.437 where: short stacking energy: -222.634 Base-Backbone interact. energy: -0.894 local terms energy: -260.732610 where: bonds (distance) C4'-P energy: -49.706 bonds (distance) P-C4' energy: -54.269 flat angles C4'-P-C4' energy: -61.299 flat angles P-C4'-P energy: -29.606 tors. eta vs tors. theta energy: -65.852 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -836.819664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.819664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.619664 (E_RNA) where: Base-Base interactions energy: -468.151 where: short stacking energy: -208.745 Base-Backbone interact. energy: 0.047 local terms energy: -235.515591 where: bonds (distance) C4'-P energy: -49.553 bonds (distance) P-C4' energy: -50.180 flat angles C4'-P-C4' energy: -49.600 flat angles P-C4'-P energy: -38.634 tors. eta vs tors. theta energy: -47.548 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -828.366270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.366270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.366270 (E_RNA) where: Base-Base interactions energy: -472.946 where: short stacking energy: -190.056 Base-Backbone interact. energy: 2.001 local terms energy: -222.421154 where: bonds (distance) C4'-P energy: -45.641 bonds (distance) P-C4' energy: -59.152 flat angles C4'-P-C4' energy: -41.643 flat angles P-C4'-P energy: -29.493 tors. eta vs tors. theta energy: -46.492 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -773.136954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.136954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.336954 (E_RNA) where: Base-Base interactions energy: -414.594 where: short stacking energy: -172.294 Base-Backbone interact. energy: 0.289 local terms energy: -222.032281 where: bonds (distance) C4'-P energy: -45.820 bonds (distance) P-C4' energy: -49.059 flat angles C4'-P-C4' energy: -48.145 flat angles P-C4'-P energy: -34.669 tors. eta vs tors. theta energy: -44.339 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -736.009802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.009802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.209802 (E_RNA) where: Base-Base interactions energy: -401.650 where: short stacking energy: -167.819 Base-Backbone interact. energy: 0.096 local terms energy: -197.655194 where: bonds (distance) C4'-P energy: -44.901 bonds (distance) P-C4' energy: -47.582 flat angles C4'-P-C4' energy: -45.558 flat angles P-C4'-P energy: -32.190 tors. eta vs tors. theta energy: -27.425 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -741.842399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.842399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.242399 (E_RNA) where: Base-Base interactions energy: -394.082 where: short stacking energy: -169.359 Base-Backbone interact. energy: -1.183 local terms energy: -216.977702 where: bonds (distance) C4'-P energy: -47.739 bonds (distance) P-C4' energy: -43.227 flat angles C4'-P-C4' energy: -53.281 flat angles P-C4'-P energy: -32.865 tors. eta vs tors. theta energy: -39.865 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -1075.081082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.081082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.881082 (E_RNA) where: Base-Base interactions energy: -643.820 where: short stacking energy: -268.323 Base-Backbone interact. energy: -1.198 local terms energy: -296.862616 where: bonds (distance) C4'-P energy: -52.390 bonds (distance) P-C4' energy: -61.566 flat angles C4'-P-C4' energy: -61.866 flat angles P-C4'-P energy: -40.786 tors. eta vs tors. theta energy: -80.254 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -1066.896005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.896005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.096005 (E_RNA) where: Base-Base interactions energy: -645.879 where: short stacking energy: -268.248 Base-Backbone interact. energy: -1.633 local terms energy: -282.583498 where: bonds (distance) C4'-P energy: -56.558 bonds (distance) P-C4' energy: -53.015 flat angles C4'-P-C4' energy: -54.658 flat angles P-C4'-P energy: -41.364 tors. eta vs tors. theta energy: -76.989 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -1020.305632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.305632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.505632 (E_RNA) where: Base-Base interactions energy: -589.980 where: short stacking energy: -241.434 Base-Backbone interact. energy: 0.239 local terms energy: -293.764522 where: bonds (distance) C4'-P energy: -56.379 bonds (distance) P-C4' energy: -63.549 flat angles C4'-P-C4' energy: -63.452 flat angles P-C4'-P energy: -46.127 tors. eta vs tors. theta energy: -64.257 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -930.915823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.915823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.915823 (E_RNA) where: Base-Base interactions energy: -551.792 where: short stacking energy: -213.389 Base-Backbone interact. energy: -0.718 local terms energy: -243.405218 where: bonds (distance) C4'-P energy: -40.267 bonds (distance) P-C4' energy: -53.200 flat angles C4'-P-C4' energy: -63.362 flat angles P-C4'-P energy: -29.801 tors. eta vs tors. theta energy: -56.776 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -944.618840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.618840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.818840 (E_RNA) where: Base-Base interactions energy: -564.574 where: short stacking energy: -228.569 Base-Backbone interact. energy: 0.264 local terms energy: -252.509043 where: bonds (distance) C4'-P energy: -43.732 bonds (distance) P-C4' energy: -49.687 flat angles C4'-P-C4' energy: -57.091 flat angles P-C4'-P energy: -41.494 tors. eta vs tors. theta energy: -60.505 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -857.320587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.320587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.320587 (E_RNA) where: Base-Base interactions energy: -486.258 where: short stacking energy: -217.602 Base-Backbone interact. energy: -0.767 local terms energy: -235.295489 where: bonds (distance) C4'-P energy: -43.873 bonds (distance) P-C4' energy: -58.954 flat angles C4'-P-C4' energy: -40.214 flat angles P-C4'-P energy: -25.088 tors. eta vs tors. theta energy: -67.166 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -847.971960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.971960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.171960 (E_RNA) where: Base-Base interactions energy: -483.028 where: short stacking energy: -211.726 Base-Backbone interact. energy: -0.505 local terms energy: -227.638895 where: bonds (distance) C4'-P energy: -44.900 bonds (distance) P-C4' energy: -54.461 flat angles C4'-P-C4' energy: -50.551 flat angles P-C4'-P energy: -29.630 tors. eta vs tors. theta energy: -48.097 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -765.488345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.488345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.088345 (E_RNA) where: Base-Base interactions energy: -415.578 where: short stacking energy: -166.648 Base-Backbone interact. energy: -1.138 local terms energy: -217.372152 where: bonds (distance) C4'-P energy: -43.160 bonds (distance) P-C4' energy: -56.102 flat angles C4'-P-C4' energy: -53.079 flat angles P-C4'-P energy: -31.621 tors. eta vs tors. theta energy: -33.409 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -750.592238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.592238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.592238 (E_RNA) where: Base-Base interactions energy: -404.815 where: short stacking energy: -168.604 Base-Backbone interact. energy: -1.601 local terms energy: -209.176152 where: bonds (distance) C4'-P energy: -46.670 bonds (distance) P-C4' energy: -40.972 flat angles C4'-P-C4' energy: -55.779 flat angles P-C4'-P energy: -33.406 tors. eta vs tors. theta energy: -32.350 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -757.079458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.079458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.879458 (E_RNA) where: Base-Base interactions energy: -416.942 where: short stacking energy: -173.314 Base-Backbone interact. energy: -0.061 local terms energy: -206.875804 where: bonds (distance) C4'-P energy: -32.026 bonds (distance) P-C4' energy: -45.446 flat angles C4'-P-C4' energy: -45.668 flat angles P-C4'-P energy: -41.154 tors. eta vs tors. theta energy: -42.582 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -1078.082520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.082520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.882520 (E_RNA) where: Base-Base interactions energy: -658.801 where: short stacking energy: -269.938 Base-Backbone interact. energy: -2.786 local terms energy: -283.296223 where: bonds (distance) C4'-P energy: -57.295 bonds (distance) P-C4' energy: -48.917 flat angles C4'-P-C4' energy: -64.151 flat angles P-C4'-P energy: -40.145 tors. eta vs tors. theta energy: -72.789 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -1091.199045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.199045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.399045 (E_RNA) where: Base-Base interactions energy: -676.270 where: short stacking energy: -277.124 Base-Backbone interact. energy: 0.096 local terms energy: -287.225732 where: bonds (distance) C4'-P energy: -56.628 bonds (distance) P-C4' energy: -58.671 flat angles C4'-P-C4' energy: -55.152 flat angles P-C4'-P energy: -36.832 tors. eta vs tors. theta energy: -79.943 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -1014.195838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.195838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.195838 (E_RNA) where: Base-Base interactions energy: -599.687 where: short stacking energy: -239.860 Base-Backbone interact. energy: 0.026 local terms energy: -279.534814 where: bonds (distance) C4'-P energy: -59.272 bonds (distance) P-C4' energy: -50.142 flat angles C4'-P-C4' energy: -61.636 flat angles P-C4'-P energy: -42.464 tors. eta vs tors. theta energy: -66.021 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -966.189093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.189093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.989093 (E_RNA) where: Base-Base interactions energy: -561.370 where: short stacking energy: -245.097 Base-Backbone interact. energy: 0.449 local terms energy: -272.067837 where: bonds (distance) C4'-P energy: -48.832 bonds (distance) P-C4' energy: -52.032 flat angles C4'-P-C4' energy: -62.874 flat angles P-C4'-P energy: -42.595 tors. eta vs tors. theta energy: -65.735 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -927.778578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.778578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.778578 (E_RNA) where: Base-Base interactions energy: -534.089 where: short stacking energy: -222.121 Base-Backbone interact. energy: 1.099 local terms energy: -259.788269 where: bonds (distance) C4'-P energy: -55.406 bonds (distance) P-C4' energy: -41.609 flat angles C4'-P-C4' energy: -60.993 flat angles P-C4'-P energy: -40.012 tors. eta vs tors. theta energy: -61.768 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -862.808568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.808568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.008568 (E_RNA) where: Base-Base interactions energy: -474.546 where: short stacking energy: -208.834 Base-Backbone interact. energy: 1.040 local terms energy: -252.502138 where: bonds (distance) C4'-P energy: -52.775 bonds (distance) P-C4' energy: -44.467 flat angles C4'-P-C4' energy: -54.760 flat angles P-C4'-P energy: -38.982 tors. eta vs tors. theta energy: -61.518 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -865.064135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.064135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.864135 (E_RNA) where: Base-Base interactions energy: -488.916 where: short stacking energy: -208.813 Base-Backbone interact. energy: 1.856 local terms energy: -244.803994 where: bonds (distance) C4'-P energy: -43.518 bonds (distance) P-C4' energy: -50.465 flat angles C4'-P-C4' energy: -52.574 flat angles P-C4'-P energy: -33.750 tors. eta vs tors. theta energy: -64.498 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -774.506929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.506929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.106929 (E_RNA) where: Base-Base interactions energy: -424.150 where: short stacking energy: -193.129 Base-Backbone interact. energy: -0.861 local terms energy: -218.095734 where: bonds (distance) C4'-P energy: -39.055 bonds (distance) P-C4' energy: -38.899 flat angles C4'-P-C4' energy: -53.488 flat angles P-C4'-P energy: -37.161 tors. eta vs tors. theta energy: -49.493 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -771.892023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.892023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.492023 (E_RNA) where: Base-Base interactions energy: -414.081 where: short stacking energy: -177.435 Base-Backbone interact. energy: -0.719 local terms energy: -225.691597 where: bonds (distance) C4'-P energy: -53.307 bonds (distance) P-C4' energy: -51.762 flat angles C4'-P-C4' energy: -46.125 flat angles P-C4'-P energy: -25.775 tors. eta vs tors. theta energy: -48.723 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -760.295551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.295551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.095551 (E_RNA) where: Base-Base interactions energy: -437.035 where: short stacking energy: -190.021 Base-Backbone interact. energy: -0.982 local terms energy: -189.078442 where: bonds (distance) C4'-P energy: -34.581 bonds (distance) P-C4' energy: -47.703 flat angles C4'-P-C4' energy: -42.198 flat angles P-C4'-P energy: -22.316 tors. eta vs tors. theta energy: -42.281 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -1088.934583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.934583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.734583 (E_RNA) where: Base-Base interactions energy: -675.356 where: short stacking energy: -251.577 Base-Backbone interact. energy: -0.506 local terms energy: -279.873137 where: bonds (distance) C4'-P energy: -50.509 bonds (distance) P-C4' energy: -58.545 flat angles C4'-P-C4' energy: -62.051 flat angles P-C4'-P energy: -36.552 tors. eta vs tors. theta energy: -72.216 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -1052.048968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.048968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.048968 (E_RNA) where: Base-Base interactions energy: -639.408 where: short stacking energy: -263.565 Base-Backbone interact. energy: -1.166 local terms energy: -276.475054 where: bonds (distance) C4'-P energy: -47.667 bonds (distance) P-C4' energy: -52.903 flat angles C4'-P-C4' energy: -63.791 flat angles P-C4'-P energy: -32.082 tors. eta vs tors. theta energy: -80.033 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -987.637685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.637685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.637685 (E_RNA) where: Base-Base interactions energy: -579.201 where: short stacking energy: -247.761 Base-Backbone interact. energy: -0.802 local terms energy: -272.634358 where: bonds (distance) C4'-P energy: -48.261 bonds (distance) P-C4' energy: -57.179 flat angles C4'-P-C4' energy: -55.198 flat angles P-C4'-P energy: -39.738 tors. eta vs tors. theta energy: -72.258 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -972.111233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.111233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.911233 (E_RNA) where: Base-Base interactions energy: -578.971 where: short stacking energy: -225.307 Base-Backbone interact. energy: -0.459 local terms energy: -259.481136 where: bonds (distance) C4'-P energy: -51.164 bonds (distance) P-C4' energy: -52.980 flat angles C4'-P-C4' energy: -59.309 flat angles P-C4'-P energy: -39.097 tors. eta vs tors. theta energy: -56.931 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -875.040818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.040818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.240818 (E_RNA) where: Base-Base interactions energy: -480.651 where: short stacking energy: -223.518 Base-Backbone interact. energy: 0.209 local terms energy: -257.799068 where: bonds (distance) C4'-P energy: -42.482 bonds (distance) P-C4' energy: -51.017 flat angles C4'-P-C4' energy: -60.088 flat angles P-C4'-P energy: -41.062 tors. eta vs tors. theta energy: -63.150 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -869.039011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.039011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.839011 (E_RNA) where: Base-Base interactions energy: -506.114 where: short stacking energy: -207.939 Base-Backbone interact. energy: 6.479 local terms energy: -236.204793 where: bonds (distance) C4'-P energy: -54.236 bonds (distance) P-C4' energy: -42.913 flat angles C4'-P-C4' energy: -54.289 flat angles P-C4'-P energy: -31.357 tors. eta vs tors. theta energy: -53.410 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -869.600176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.600176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.200176 (E_RNA) where: Base-Base interactions energy: -487.062 where: short stacking energy: -206.777 Base-Backbone interact. energy: 1.947 local terms energy: -253.084663 where: bonds (distance) C4'-P energy: -51.024 bonds (distance) P-C4' energy: -53.732 flat angles C4'-P-C4' energy: -43.175 flat angles P-C4'-P energy: -38.745 tors. eta vs tors. theta energy: -66.409 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -794.798208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.798208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.798208 (E_RNA) where: Base-Base interactions energy: -423.060 where: short stacking energy: -175.410 Base-Backbone interact. energy: 0.498 local terms energy: -237.235855 where: bonds (distance) C4'-P energy: -39.798 bonds (distance) P-C4' energy: -51.387 flat angles C4'-P-C4' energy: -61.316 flat angles P-C4'-P energy: -42.581 tors. eta vs tors. theta energy: -42.154 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -735.332799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.332799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.132799 (E_RNA) where: Base-Base interactions energy: -396.835 where: short stacking energy: -178.010 Base-Backbone interact. energy: 1.163 local terms energy: -206.460921 where: bonds (distance) C4'-P energy: -44.032 bonds (distance) P-C4' energy: -47.959 flat angles C4'-P-C4' energy: -43.545 flat angles P-C4'-P energy: -29.640 tors. eta vs tors. theta energy: -41.285 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -717.746170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.746170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.546170 (E_RNA) where: Base-Base interactions energy: -390.235 where: short stacking energy: -160.771 Base-Backbone interact. energy: 0.327 local terms energy: -194.637282 where: bonds (distance) C4'-P energy: -42.078 bonds (distance) P-C4' energy: -47.006 flat angles C4'-P-C4' energy: -43.308 flat angles P-C4'-P energy: -25.538 tors. eta vs tors. theta energy: -36.707 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -1090.555890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.555890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.155890 (E_RNA) where: Base-Base interactions energy: -658.581 where: short stacking energy: -262.779 Base-Backbone interact. energy: -1.138 local terms energy: -299.436399 where: bonds (distance) C4'-P energy: -55.608 bonds (distance) P-C4' energy: -61.439 flat angles C4'-P-C4' energy: -59.838 flat angles P-C4'-P energy: -42.739 tors. eta vs tors. theta energy: -79.813 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -1068.029051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.029051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.029051 (E_RNA) where: Base-Base interactions energy: -653.346 where: short stacking energy: -279.936 Base-Backbone interact. energy: 2.105 local terms energy: -281.788248 where: bonds (distance) C4'-P energy: -53.187 bonds (distance) P-C4' energy: -52.569 flat angles C4'-P-C4' energy: -63.434 flat angles P-C4'-P energy: -37.565 tors. eta vs tors. theta energy: -75.034 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -999.692581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.692581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.892581 (E_RNA) where: Base-Base interactions energy: -565.113 where: short stacking energy: -267.572 Base-Backbone interact. energy: -0.997 local terms energy: -296.783053 where: bonds (distance) C4'-P energy: -58.361 bonds (distance) P-C4' energy: -48.823 flat angles C4'-P-C4' energy: -60.131 flat angles P-C4'-P energy: -47.428 tors. eta vs tors. theta energy: -82.040 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -963.603207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.603207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.803207 (E_RNA) where: Base-Base interactions energy: -576.922 where: short stacking energy: -230.424 Base-Backbone interact. energy: 0.115 local terms energy: -249.996556 where: bonds (distance) C4'-P energy: -34.365 bonds (distance) P-C4' energy: -55.167 flat angles C4'-P-C4' energy: -57.532 flat angles P-C4'-P energy: -42.580 tors. eta vs tors. theta energy: -60.352 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -922.209361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.209361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.209361 (E_RNA) where: Base-Base interactions energy: -515.453 where: short stacking energy: -224.990 Base-Backbone interact. energy: -0.153 local terms energy: -271.603177 where: bonds (distance) C4'-P energy: -51.082 bonds (distance) P-C4' energy: -53.956 flat angles C4'-P-C4' energy: -55.194 flat angles P-C4'-P energy: -37.685 tors. eta vs tors. theta energy: -73.686 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -874.141881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.141881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.741881 (E_RNA) where: Base-Base interactions energy: -495.550 where: short stacking energy: -218.056 Base-Backbone interact. energy: 0.929 local terms energy: -248.121395 where: bonds (distance) C4'-P energy: -59.016 bonds (distance) P-C4' energy: -44.619 flat angles C4'-P-C4' energy: -42.366 flat angles P-C4'-P energy: -42.108 tors. eta vs tors. theta energy: -60.012 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -847.893808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.893808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.893808 (E_RNA) where: Base-Base interactions energy: -478.941 where: short stacking energy: -205.619 Base-Backbone interact. energy: -1.235 local terms energy: -232.718258 where: bonds (distance) C4'-P energy: -60.971 bonds (distance) P-C4' energy: -38.856 flat angles C4'-P-C4' energy: -53.778 flat angles P-C4'-P energy: -23.820 tors. eta vs tors. theta energy: -55.294 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -755.600310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.600310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.000310 (E_RNA) where: Base-Base interactions energy: -408.780 where: short stacking energy: -164.594 Base-Backbone interact. energy: -0.874 local terms energy: -216.346521 where: bonds (distance) C4'-P energy: -47.196 bonds (distance) P-C4' energy: -49.692 flat angles C4'-P-C4' energy: -51.418 flat angles P-C4'-P energy: -27.445 tors. eta vs tors. theta energy: -40.596 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -760.165370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.165370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.165370 (E_RNA) where: Base-Base interactions energy: -405.186 where: short stacking energy: -158.599 Base-Backbone interact. energy: -0.536 local terms energy: -219.443849 where: bonds (distance) C4'-P energy: -45.817 bonds (distance) P-C4' energy: -48.188 flat angles C4'-P-C4' energy: -47.183 flat angles P-C4'-P energy: -37.946 tors. eta vs tors. theta energy: -40.310 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -721.844253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.844253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.644253 (E_RNA) where: Base-Base interactions energy: -390.105 where: short stacking energy: -169.657 Base-Backbone interact. energy: -0.528 local terms energy: -198.011400 where: bonds (distance) C4'-P energy: -34.374 bonds (distance) P-C4' energy: -46.282 flat angles C4'-P-C4' energy: -49.928 flat angles P-C4'-P energy: -36.579 tors. eta vs tors. theta energy: -30.849 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -1096.310438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.310438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.310438 (E_RNA) where: Base-Base interactions energy: -678.981 where: short stacking energy: -268.723 Base-Backbone interact. energy: -1.578 local terms energy: -280.751192 where: bonds (distance) C4'-P energy: -51.120 bonds (distance) P-C4' energy: -58.798 flat angles C4'-P-C4' energy: -57.651 flat angles P-C4'-P energy: -40.896 tors. eta vs tors. theta energy: -72.286 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -1069.568891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.568891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.368891 (E_RNA) where: Base-Base interactions energy: -653.363 where: short stacking energy: -267.617 Base-Backbone interact. energy: 0.843 local terms energy: -283.848869 where: bonds (distance) C4'-P energy: -53.237 bonds (distance) P-C4' energy: -60.033 flat angles C4'-P-C4' energy: -50.576 flat angles P-C4'-P energy: -41.893 tors. eta vs tors. theta energy: -78.110 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -996.051713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.051713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.651713 (E_RNA) where: Base-Base interactions energy: -580.692 where: short stacking energy: -245.368 Base-Backbone interact. energy: -2.032 local terms energy: -281.928486 where: bonds (distance) C4'-P energy: -57.261 bonds (distance) P-C4' energy: -57.801 flat angles C4'-P-C4' energy: -63.334 flat angles P-C4'-P energy: -35.406 tors. eta vs tors. theta energy: -68.127 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -959.580184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.580184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.780184 (E_RNA) where: Base-Base interactions energy: -552.524 where: short stacking energy: -252.033 Base-Backbone interact. energy: -0.351 local terms energy: -269.905300 where: bonds (distance) C4'-P energy: -47.512 bonds (distance) P-C4' energy: -55.504 flat angles C4'-P-C4' energy: -56.680 flat angles P-C4'-P energy: -32.857 tors. eta vs tors. theta energy: -77.352 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -885.255243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.255243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.455243 (E_RNA) where: Base-Base interactions energy: -492.177 where: short stacking energy: -220.263 Base-Backbone interact. energy: 1.000 local terms energy: -257.277670 where: bonds (distance) C4'-P energy: -46.746 bonds (distance) P-C4' energy: -56.545 flat angles C4'-P-C4' energy: -53.297 flat angles P-C4'-P energy: -44.075 tors. eta vs tors. theta energy: -56.614 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -865.405046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.405046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.005046 (E_RNA) where: Base-Base interactions energy: -486.837 where: short stacking energy: -207.991 Base-Backbone interact. energy: -1.215 local terms energy: -245.953456 where: bonds (distance) C4'-P energy: -44.893 bonds (distance) P-C4' energy: -45.198 flat angles C4'-P-C4' energy: -59.096 flat angles P-C4'-P energy: -44.362 tors. eta vs tors. theta energy: -52.405 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -799.286387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.286387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.886387 (E_RNA) where: Base-Base interactions energy: -446.550 where: short stacking energy: -190.607 Base-Backbone interact. energy: -0.056 local terms energy: -221.280574 where: bonds (distance) C4'-P energy: -41.491 bonds (distance) P-C4' energy: -46.501 flat angles C4'-P-C4' energy: -54.847 flat angles P-C4'-P energy: -26.414 tors. eta vs tors. theta energy: -52.027 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -836.761733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.761733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.561733 (E_RNA) where: Base-Base interactions energy: -456.778 where: short stacking energy: -200.212 Base-Backbone interact. energy: -0.400 local terms energy: -255.383373 where: bonds (distance) C4'-P energy: -58.195 bonds (distance) P-C4' energy: -53.148 flat angles C4'-P-C4' energy: -60.273 flat angles P-C4'-P energy: -32.985 tors. eta vs tors. theta energy: -50.782 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -774.088025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.088025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.088025 (E_RNA) where: Base-Base interactions energy: -425.420 where: short stacking energy: -165.919 Base-Backbone interact. energy: 0.246 local terms energy: -213.913679 where: bonds (distance) C4'-P energy: -43.625 bonds (distance) P-C4' energy: -42.823 flat angles C4'-P-C4' energy: -52.443 flat angles P-C4'-P energy: -40.337 tors. eta vs tors. theta energy: -34.686 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -745.534143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.534143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.134143 (E_RNA) where: Base-Base interactions energy: -403.780 where: short stacking energy: -169.328 Base-Backbone interact. energy: -0.877 local terms energy: -209.477221 where: bonds (distance) C4'-P energy: -37.031 bonds (distance) P-C4' energy: -54.067 flat angles C4'-P-C4' energy: -42.485 flat angles P-C4'-P energy: -32.404 tors. eta vs tors. theta energy: -43.491 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -1086.228188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.228188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.228188 (E_RNA) where: Base-Base interactions energy: -653.513 where: short stacking energy: -236.058 Base-Backbone interact. energy: -2.685 local terms energy: -295.030461 where: bonds (distance) C4'-P energy: -49.336 bonds (distance) P-C4' energy: -56.328 flat angles C4'-P-C4' energy: -71.060 flat angles P-C4'-P energy: -47.923 tors. eta vs tors. theta energy: -70.383 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -1083.696954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.696954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.696954 (E_RNA) where: Base-Base interactions energy: -655.097 where: short stacking energy: -276.406 Base-Backbone interact. energy: -2.382 local terms energy: -291.217996 where: bonds (distance) C4'-P energy: -54.066 bonds (distance) P-C4' energy: -60.350 flat angles C4'-P-C4' energy: -58.459 flat angles P-C4'-P energy: -36.555 tors. eta vs tors. theta energy: -81.788 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -970.099519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.099519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.099519 (E_RNA) where: Base-Base interactions energy: -570.999 where: short stacking energy: -226.908 Base-Backbone interact. energy: -1.207 local terms energy: -262.893755 where: bonds (distance) C4'-P energy: -51.184 bonds (distance) P-C4' energy: -50.318 flat angles C4'-P-C4' energy: -59.396 flat angles P-C4'-P energy: -40.180 tors. eta vs tors. theta energy: -61.815 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -949.067699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.067699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.867699 (E_RNA) where: Base-Base interactions energy: -526.841 where: short stacking energy: -236.614 Base-Backbone interact. energy: -1.404 local terms energy: -287.623000 where: bonds (distance) C4'-P energy: -48.823 bonds (distance) P-C4' energy: -58.655 flat angles C4'-P-C4' energy: -58.930 flat angles P-C4'-P energy: -42.724 tors. eta vs tors. theta energy: -78.491 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -945.224562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.224562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.224562 (E_RNA) where: Base-Base interactions energy: -527.812 where: short stacking energy: -219.649 Base-Backbone interact. energy: -0.849 local terms energy: -281.563441 where: bonds (distance) C4'-P energy: -62.464 bonds (distance) P-C4' energy: -46.326 flat angles C4'-P-C4' energy: -59.732 flat angles P-C4'-P energy: -39.382 tors. eta vs tors. theta energy: -73.659 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -868.964245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.964245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.164245 (E_RNA) where: Base-Base interactions energy: -481.619 where: short stacking energy: -223.487 Base-Backbone interact. energy: -1.209 local terms energy: -249.336427 where: bonds (distance) C4'-P energy: -39.904 bonds (distance) P-C4' energy: -38.497 flat angles C4'-P-C4' energy: -58.501 flat angles P-C4'-P energy: -47.304 tors. eta vs tors. theta energy: -65.130 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -779.769972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.769972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.969972 (E_RNA) where: Base-Base interactions energy: -416.711 where: short stacking energy: -187.910 Base-Backbone interact. energy: -1.863 local terms energy: -224.396247 where: bonds (distance) C4'-P energy: -38.879 bonds (distance) P-C4' energy: -46.845 flat angles C4'-P-C4' energy: -62.629 flat angles P-C4'-P energy: -30.306 tors. eta vs tors. theta energy: -45.737 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -832.117971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.117971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.717971 (E_RNA) where: Base-Base interactions energy: -455.163 where: short stacking energy: -200.209 Base-Backbone interact. energy: -0.755 local terms energy: -244.799401 where: bonds (distance) C4'-P energy: -40.103 bonds (distance) P-C4' energy: -58.085 flat angles C4'-P-C4' energy: -54.807 flat angles P-C4'-P energy: -28.938 tors. eta vs tors. theta energy: -62.865 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -756.512729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.512729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.112729 (E_RNA) where: Base-Base interactions energy: -405.508 where: short stacking energy: -164.283 Base-Backbone interact. energy: -0.163 local terms energy: -219.441428 where: bonds (distance) C4'-P energy: -53.312 bonds (distance) P-C4' energy: -40.109 flat angles C4'-P-C4' energy: -52.313 flat angles P-C4'-P energy: -28.892 tors. eta vs tors. theta energy: -44.816 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -748.858768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.858768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.058768 (E_RNA) where: Base-Base interactions energy: -410.689 where: short stacking energy: -165.756 Base-Backbone interact. energy: 1.505 local terms energy: -202.875195 where: bonds (distance) C4'-P energy: -43.078 bonds (distance) P-C4' energy: -47.616 flat angles C4'-P-C4' energy: -42.252 flat angles P-C4'-P energy: -29.359 tors. eta vs tors. theta energy: -40.570 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -1091.939811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.939811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.939811 (E_RNA) where: Base-Base interactions energy: -666.499 where: short stacking energy: -253.836 Base-Backbone interact. energy: 1.365 local terms energy: -291.805862 where: bonds (distance) C4'-P energy: -53.870 bonds (distance) P-C4' energy: -56.590 flat angles C4'-P-C4' energy: -60.302 flat angles P-C4'-P energy: -44.139 tors. eta vs tors. theta energy: -76.904 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -1050.205554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.205554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.205554 (E_RNA) where: Base-Base interactions energy: -628.423 where: short stacking energy: -248.030 Base-Backbone interact. energy: -0.724 local terms energy: -286.058838 where: bonds (distance) C4'-P energy: -58.946 bonds (distance) P-C4' energy: -53.202 flat angles C4'-P-C4' energy: -61.428 flat angles P-C4'-P energy: -44.359 tors. eta vs tors. theta energy: -68.123 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -971.438758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.438758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.438758 (E_RNA) where: Base-Base interactions energy: -544.434 where: short stacking energy: -228.738 Base-Backbone interact. energy: -2.160 local terms energy: -289.844288 where: bonds (distance) C4'-P energy: -47.584 bonds (distance) P-C4' energy: -66.098 flat angles C4'-P-C4' energy: -65.909 flat angles P-C4'-P energy: -38.169 tors. eta vs tors. theta energy: -72.083 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -952.423048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.423048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.423048 (E_RNA) where: Base-Base interactions energy: -537.456 where: short stacking energy: -239.543 Base-Backbone interact. energy: -3.159 local terms energy: -276.807463 where: bonds (distance) C4'-P energy: -56.351 bonds (distance) P-C4' energy: -54.809 flat angles C4'-P-C4' energy: -60.824 flat angles P-C4'-P energy: -42.341 tors. eta vs tors. theta energy: -62.482 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -899.695355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.695355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.695355 (E_RNA) where: Base-Base interactions energy: -499.019 where: short stacking energy: -228.218 Base-Backbone interact. energy: 1.177 local terms energy: -266.853148 where: bonds (distance) C4'-P energy: -48.776 bonds (distance) P-C4' energy: -62.857 flat angles C4'-P-C4' energy: -59.148 flat angles P-C4'-P energy: -27.417 tors. eta vs tors. theta energy: -68.656 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -892.326530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.326530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.526530 (E_RNA) where: Base-Base interactions energy: -526.697 where: short stacking energy: -224.350 Base-Backbone interact. energy: 2.498 local terms energy: -231.327344 where: bonds (distance) C4'-P energy: -51.186 bonds (distance) P-C4' energy: -49.599 flat angles C4'-P-C4' energy: -45.130 flat angles P-C4'-P energy: -26.590 tors. eta vs tors. theta energy: -58.824 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -850.942147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.942147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.142147 (E_RNA) where: Base-Base interactions energy: -469.041 where: short stacking energy: -207.759 Base-Backbone interact. energy: -0.617 local terms energy: -244.484263 where: bonds (distance) C4'-P energy: -56.044 bonds (distance) P-C4' energy: -50.843 flat angles C4'-P-C4' energy: -52.820 flat angles P-C4'-P energy: -32.909 tors. eta vs tors. theta energy: -51.869 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -754.365509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.365509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.165509 (E_RNA) where: Base-Base interactions energy: -396.708 where: short stacking energy: -159.189 Base-Backbone interact. energy: -0.657 local terms energy: -223.800470 where: bonds (distance) C4'-P energy: -57.052 bonds (distance) P-C4' energy: -38.679 flat angles C4'-P-C4' energy: -49.803 flat angles P-C4'-P energy: -36.288 tors. eta vs tors. theta energy: -41.978 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -732.844776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.844776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.844776 (E_RNA) where: Base-Base interactions energy: -392.829 where: short stacking energy: -156.886 Base-Backbone interact. energy: 1.291 local terms energy: -206.306030 where: bonds (distance) C4'-P energy: -54.724 bonds (distance) P-C4' energy: -46.056 flat angles C4'-P-C4' energy: -47.690 flat angles P-C4'-P energy: -39.659 tors. eta vs tors. theta energy: -18.177 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -725.553998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.553998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.553998 (E_RNA) where: Base-Base interactions energy: -392.418 where: short stacking energy: -158.218 Base-Backbone interact. energy: -1.355 local terms energy: -196.780427 where: bonds (distance) C4'-P energy: -45.100 bonds (distance) P-C4' energy: -39.977 flat angles C4'-P-C4' energy: -55.598 flat angles P-C4'-P energy: -22.090 tors. eta vs tors. theta energy: -34.016 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -1087.404809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.404809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.204809 (E_RNA) where: Base-Base interactions energy: -666.296 where: short stacking energy: -258.368 Base-Backbone interact. energy: -1.913 local terms energy: -285.996263 where: bonds (distance) C4'-P energy: -60.965 bonds (distance) P-C4' energy: -51.848 flat angles C4'-P-C4' energy: -65.551 flat angles P-C4'-P energy: -34.805 tors. eta vs tors. theta energy: -72.828 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -1063.037596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.037596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.037596 (E_RNA) where: Base-Base interactions energy: -642.322 where: short stacking energy: -265.226 Base-Backbone interact. energy: -0.759 local terms energy: -284.956402 where: bonds (distance) C4'-P energy: -51.075 bonds (distance) P-C4' energy: -52.993 flat angles C4'-P-C4' energy: -61.050 flat angles P-C4'-P energy: -41.985 tors. eta vs tors. theta energy: -77.853 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -963.414427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.414427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.414427 (E_RNA) where: Base-Base interactions energy: -548.780 where: short stacking energy: -225.663 Base-Backbone interact. energy: -1.650 local terms energy: -277.984196 where: bonds (distance) C4'-P energy: -49.377 bonds (distance) P-C4' energy: -55.957 flat angles C4'-P-C4' energy: -63.651 flat angles P-C4'-P energy: -42.465 tors. eta vs tors. theta energy: -66.534 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -958.523440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.523440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.323440 (E_RNA) where: Base-Base interactions energy: -564.126 where: short stacking energy: -244.495 Base-Backbone interact. energy: 3.397 local terms energy: -264.594202 where: bonds (distance) C4'-P energy: -45.834 bonds (distance) P-C4' energy: -52.559 flat angles C4'-P-C4' energy: -63.331 flat angles P-C4'-P energy: -34.872 tors. eta vs tors. theta energy: -67.998 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -871.806475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.806475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.006475 (E_RNA) where: Base-Base interactions energy: -504.072 where: short stacking energy: -217.314 Base-Backbone interact. energy: -1.477 local terms energy: -229.457492 where: bonds (distance) C4'-P energy: -54.061 bonds (distance) P-C4' energy: -37.752 flat angles C4'-P-C4' energy: -42.114 flat angles P-C4'-P energy: -34.323 tors. eta vs tors. theta energy: -61.207 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -871.597162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.597162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.397162 (E_RNA) where: Base-Base interactions energy: -490.835 where: short stacking energy: -206.247 Base-Backbone interact. energy: -1.361 local terms energy: -246.200417 where: bonds (distance) C4'-P energy: -39.291 bonds (distance) P-C4' energy: -46.349 flat angles C4'-P-C4' energy: -59.945 flat angles P-C4'-P energy: -34.634 tors. eta vs tors. theta energy: -65.982 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -872.787386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.787386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.587386 (E_RNA) where: Base-Base interactions energy: -503.534 where: short stacking energy: -206.873 Base-Backbone interact. energy: -1.277 local terms energy: -234.776327 where: bonds (distance) C4'-P energy: -42.035 bonds (distance) P-C4' energy: -47.658 flat angles C4'-P-C4' energy: -56.017 flat angles P-C4'-P energy: -30.264 tors. eta vs tors. theta energy: -58.802 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -758.775767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.775767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.575767 (E_RNA) where: Base-Base interactions energy: -422.283 where: short stacking energy: -190.426 Base-Backbone interact. energy: 2.274 local terms energy: -205.566688 where: bonds (distance) C4'-P energy: -34.788 bonds (distance) P-C4' energy: -43.029 flat angles C4'-P-C4' energy: -47.314 flat angles P-C4'-P energy: -33.405 tors. eta vs tors. theta energy: -47.031 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -701.457299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.457299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.457299 (E_RNA) where: Base-Base interactions energy: -378.825 where: short stacking energy: -156.874 Base-Backbone interact. energy: 5.222 local terms energy: -201.853598 where: bonds (distance) C4'-P energy: -51.359 bonds (distance) P-C4' energy: -55.863 flat angles C4'-P-C4' energy: -39.222 flat angles P-C4'-P energy: -31.615 tors. eta vs tors. theta energy: -23.794 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -730.301384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.301384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.501384 (E_RNA) where: Base-Base interactions energy: -413.661 where: short stacking energy: -168.771 Base-Backbone interact. energy: -0.481 local terms energy: -179.359273 where: bonds (distance) C4'-P energy: -38.411 bonds (distance) P-C4' energy: -38.975 flat angles C4'-P-C4' energy: -43.136 flat angles P-C4'-P energy: -17.279 tors. eta vs tors. theta energy: -41.558 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -1063.143121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.143121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.143121 (E_RNA) where: Base-Base interactions energy: -629.450 where: short stacking energy: -245.591 Base-Backbone interact. energy: -2.934 local terms energy: -295.759223 where: bonds (distance) C4'-P energy: -60.368 bonds (distance) P-C4' energy: -61.572 flat angles C4'-P-C4' energy: -63.714 flat angles P-C4'-P energy: -40.584 tors. eta vs tors. theta energy: -69.520 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -1068.043379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.043379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.043379 (E_RNA) where: Base-Base interactions energy: -640.881 where: short stacking energy: -268.981 Base-Backbone interact. energy: -1.047 local terms energy: -291.115219 where: bonds (distance) C4'-P energy: -52.245 bonds (distance) P-C4' energy: -58.916 flat angles C4'-P-C4' energy: -56.076 flat angles P-C4'-P energy: -45.458 tors. eta vs tors. theta energy: -78.420 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -973.768487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.768487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.568487 (E_RNA) where: Base-Base interactions energy: -558.491 where: short stacking energy: -227.431 Base-Backbone interact. energy: -2.439 local terms energy: -279.638004 where: bonds (distance) C4'-P energy: -55.217 bonds (distance) P-C4' energy: -56.195 flat angles C4'-P-C4' energy: -57.173 flat angles P-C4'-P energy: -44.682 tors. eta vs tors. theta energy: -66.370 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -954.116346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.116346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.916346 (E_RNA) where: Base-Base interactions energy: -543.486 where: short stacking energy: -228.993 Base-Backbone interact. energy: -0.417 local terms energy: -277.012903 where: bonds (distance) C4'-P energy: -51.957 bonds (distance) P-C4' energy: -51.993 flat angles C4'-P-C4' energy: -58.014 flat angles P-C4'-P energy: -45.030 tors. eta vs tors. theta energy: -70.019 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -882.940960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.940960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.140960 (E_RNA) where: Base-Base interactions energy: -488.508 where: short stacking energy: -221.778 Base-Backbone interact. energy: -1.426 local terms energy: -256.206337 where: bonds (distance) C4'-P energy: -50.559 bonds (distance) P-C4' energy: -54.274 flat angles C4'-P-C4' energy: -59.595 flat angles P-C4'-P energy: -41.674 tors. eta vs tors. theta energy: -50.104 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -849.557777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.557777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.357777 (E_RNA) where: Base-Base interactions energy: -481.008 where: short stacking energy: -223.874 Base-Backbone interact. energy: -0.551 local terms energy: -234.798219 where: bonds (distance) C4'-P energy: -41.577 bonds (distance) P-C4' energy: -50.822 flat angles C4'-P-C4' energy: -53.081 flat angles P-C4'-P energy: -30.544 tors. eta vs tors. theta energy: -58.774 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -839.009272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.009272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.209272 (E_RNA) where: Base-Base interactions energy: -498.995 where: short stacking energy: -188.608 Base-Backbone interact. energy: 2.438 local terms energy: -205.651540 where: bonds (distance) C4'-P energy: -46.859 bonds (distance) P-C4' energy: -32.672 flat angles C4'-P-C4' energy: -50.233 flat angles P-C4'-P energy: -34.770 tors. eta vs tors. theta energy: -41.116 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -746.661682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.661682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.461682 (E_RNA) where: Base-Base interactions energy: -408.675 where: short stacking energy: -166.792 Base-Backbone interact. energy: -0.806 local terms energy: -203.981221 where: bonds (distance) C4'-P energy: -38.285 bonds (distance) P-C4' energy: -40.194 flat angles C4'-P-C4' energy: -47.068 flat angles P-C4'-P energy: -38.394 tors. eta vs tors. theta energy: -40.041 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -773.957284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.957284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.957284 (E_RNA) where: Base-Base interactions energy: -418.775 where: short stacking energy: -180.057 Base-Backbone interact. energy: -0.466 local terms energy: -219.715672 where: bonds (distance) C4'-P energy: -42.668 bonds (distance) P-C4' energy: -41.213 flat angles C4'-P-C4' energy: -53.474 flat angles P-C4'-P energy: -32.552 tors. eta vs tors. theta energy: -49.809 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -710.251586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.251586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.051586 (E_RNA) where: Base-Base interactions energy: -381.118 where: short stacking energy: -152.554 Base-Backbone interact. energy: -0.613 local terms energy: -195.320439 where: bonds (distance) C4'-P energy: -38.373 bonds (distance) P-C4' energy: -54.043 flat angles C4'-P-C4' energy: -40.701 flat angles P-C4'-P energy: -32.942 tors. eta vs tors. theta energy: -29.262 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -1113.257953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.257953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.457953 (E_RNA) where: Base-Base interactions energy: -676.920 where: short stacking energy: -261.992 Base-Backbone interact. energy: -1.421 local terms energy: -298.117364 where: bonds (distance) C4'-P energy: -49.745 bonds (distance) P-C4' energy: -60.362 flat angles C4'-P-C4' energy: -64.797 flat angles P-C4'-P energy: -48.373 tors. eta vs tors. theta energy: -74.840 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -1093.961211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.961211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.161211 (E_RNA) where: Base-Base interactions energy: -646.930 where: short stacking energy: -262.472 Base-Backbone interact. energy: -1.688 local terms energy: -308.544079 where: bonds (distance) C4'-P energy: -58.518 bonds (distance) P-C4' energy: -63.356 flat angles C4'-P-C4' energy: -66.622 flat angles P-C4'-P energy: -41.909 tors. eta vs tors. theta energy: -78.139 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -968.018008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.018008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.018008 (E_RNA) where: Base-Base interactions energy: -557.217 where: short stacking energy: -251.286 Base-Backbone interact. energy: 1.123 local terms energy: -276.924365 where: bonds (distance) C4'-P energy: -55.396 bonds (distance) P-C4' energy: -56.616 flat angles C4'-P-C4' energy: -55.706 flat angles P-C4'-P energy: -39.702 tors. eta vs tors. theta energy: -69.505 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -936.927003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.927003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.927003 (E_RNA) where: Base-Base interactions energy: -524.626 where: short stacking energy: -214.970 Base-Backbone interact. energy: -2.413 local terms energy: -274.887815 where: bonds (distance) C4'-P energy: -45.101 bonds (distance) P-C4' energy: -56.727 flat angles C4'-P-C4' energy: -63.210 flat angles P-C4'-P energy: -43.126 tors. eta vs tors. theta energy: -66.724 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -911.132262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.132262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.132262 (E_RNA) where: Base-Base interactions energy: -518.152 where: short stacking energy: -223.325 Base-Backbone interact. energy: -0.457 local terms energy: -257.523175 where: bonds (distance) C4'-P energy: -44.990 bonds (distance) P-C4' energy: -46.588 flat angles C4'-P-C4' energy: -62.792 flat angles P-C4'-P energy: -42.684 tors. eta vs tors. theta energy: -60.470 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -881.696932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.696932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.696932 (E_RNA) where: Base-Base interactions energy: -510.306 where: short stacking energy: -204.316 Base-Backbone interact. energy: -1.361 local terms energy: -235.029748 where: bonds (distance) C4'-P energy: -40.918 bonds (distance) P-C4' energy: -47.096 flat angles C4'-P-C4' energy: -53.195 flat angles P-C4'-P energy: -39.389 tors. eta vs tors. theta energy: -54.432 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -833.161103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.161103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.561103 (E_RNA) where: Base-Base interactions energy: -462.957 where: short stacking energy: -201.057 Base-Backbone interact. energy: -0.386 local terms energy: -240.218857 where: bonds (distance) C4'-P energy: -47.920 bonds (distance) P-C4' energy: -50.123 flat angles C4'-P-C4' energy: -56.049 flat angles P-C4'-P energy: -39.262 tors. eta vs tors. theta energy: -46.866 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -795.484659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.484659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.284659 (E_RNA) where: Base-Base interactions energy: -443.010 where: short stacking energy: -183.643 Base-Backbone interact. energy: -1.293 local terms energy: -217.982349 where: bonds (distance) C4'-P energy: -38.656 bonds (distance) P-C4' energy: -48.947 flat angles C4'-P-C4' energy: -56.567 flat angles P-C4'-P energy: -28.846 tors. eta vs tors. theta energy: -44.967 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -741.981889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.981889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.181889 (E_RNA) where: Base-Base interactions energy: -400.460 where: short stacking energy: -162.150 Base-Backbone interact. energy: -0.560 local terms energy: -204.161653 where: bonds (distance) C4'-P energy: -41.354 bonds (distance) P-C4' energy: -41.187 flat angles C4'-P-C4' energy: -51.393 flat angles P-C4'-P energy: -33.400 tors. eta vs tors. theta energy: -36.827 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -725.239297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.239297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.239297 (E_RNA) where: Base-Base interactions energy: -381.383 where: short stacking energy: -156.695 Base-Backbone interact. energy: -0.651 local terms energy: -208.204746 where: bonds (distance) C4'-P energy: -43.685 bonds (distance) P-C4' energy: -38.797 flat angles C4'-P-C4' energy: -54.501 flat angles P-C4'-P energy: -36.703 tors. eta vs tors. theta energy: -34.518 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -1105.046354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.046354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.246354 (E_RNA) where: Base-Base interactions energy: -685.771 where: short stacking energy: -273.893 Base-Backbone interact. energy: 3.047 local terms energy: -285.522658 where: bonds (distance) C4'-P energy: -56.776 bonds (distance) P-C4' energy: -52.919 flat angles C4'-P-C4' energy: -62.000 flat angles P-C4'-P energy: -37.961 tors. eta vs tors. theta energy: -75.867 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -1051.369931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.369931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.569931 (E_RNA) where: Base-Base interactions energy: -617.881 where: short stacking energy: -266.314 Base-Backbone interact. energy: -1.507 local terms energy: -295.181153 where: bonds (distance) C4'-P energy: -47.048 bonds (distance) P-C4' energy: -61.711 flat angles C4'-P-C4' energy: -63.972 flat angles P-C4'-P energy: -39.798 tors. eta vs tors. theta energy: -82.652 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -956.074351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.074351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.274351 (E_RNA) where: Base-Base interactions energy: -543.640 where: short stacking energy: -249.595 Base-Backbone interact. energy: 0.395 local terms energy: -276.029198 where: bonds (distance) C4'-P energy: -53.379 bonds (distance) P-C4' energy: -46.023 flat angles C4'-P-C4' energy: -64.151 flat angles P-C4'-P energy: -36.482 tors. eta vs tors. theta energy: -75.994 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -935.602030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.602030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.802030 (E_RNA) where: Base-Base interactions energy: -541.561 where: short stacking energy: -227.610 Base-Backbone interact. energy: 0.385 local terms energy: -257.625611 where: bonds (distance) C4'-P energy: -51.138 bonds (distance) P-C4' energy: -50.965 flat angles C4'-P-C4' energy: -57.891 flat angles P-C4'-P energy: -41.452 tors. eta vs tors. theta energy: -56.180 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -900.796363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.796363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.596363 (E_RNA) where: Base-Base interactions energy: -509.677 where: short stacking energy: -233.538 Base-Backbone interact. energy: -1.204 local terms energy: -256.715568 where: bonds (distance) C4'-P energy: -55.456 bonds (distance) P-C4' energy: -48.375 flat angles C4'-P-C4' energy: -57.594 flat angles P-C4'-P energy: -34.846 tors. eta vs tors. theta energy: -60.445 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -860.981670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.981670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.981670 (E_RNA) where: Base-Base interactions energy: -491.684 where: short stacking energy: -187.761 Base-Backbone interact. energy: -1.011 local terms energy: -233.287614 where: bonds (distance) C4'-P energy: -46.218 bonds (distance) P-C4' energy: -50.376 flat angles C4'-P-C4' energy: -52.927 flat angles P-C4'-P energy: -35.814 tors. eta vs tors. theta energy: -47.952 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -826.757150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.757150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.757150 (E_RNA) where: Base-Base interactions energy: -451.211 where: short stacking energy: -188.145 Base-Backbone interact. energy: -1.234 local terms energy: -239.312594 where: bonds (distance) C4'-P energy: -47.202 bonds (distance) P-C4' energy: -64.930 flat angles C4'-P-C4' energy: -49.604 flat angles P-C4'-P energy: -32.936 tors. eta vs tors. theta energy: -44.641 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -776.605607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.605607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.805607 (E_RNA) where: Base-Base interactions energy: -421.090 where: short stacking energy: -172.703 Base-Backbone interact. energy: 0.599 local terms energy: -219.315037 where: bonds (distance) C4'-P energy: -39.034 bonds (distance) P-C4' energy: -54.549 flat angles C4'-P-C4' energy: -60.266 flat angles P-C4'-P energy: -29.378 tors. eta vs tors. theta energy: -36.088 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -747.372872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.372872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.972872 (E_RNA) where: Base-Base interactions energy: -415.124 where: short stacking energy: -159.912 Base-Backbone interact. energy: -1.090 local terms energy: -199.759216 where: bonds (distance) C4'-P energy: -44.538 bonds (distance) P-C4' energy: -39.260 flat angles C4'-P-C4' energy: -53.015 flat angles P-C4'-P energy: -31.319 tors. eta vs tors. theta energy: -31.627 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -706.489883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.489883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.289883 (E_RNA) where: Base-Base interactions energy: -380.352 where: short stacking energy: -145.832 Base-Backbone interact. energy: 2.899 local terms energy: -195.836826 where: bonds (distance) C4'-P energy: -54.375 bonds (distance) P-C4' energy: -37.690 flat angles C4'-P-C4' energy: -40.800 flat angles P-C4'-P energy: -34.455 tors. eta vs tors. theta energy: -28.517 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -1111.467000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.467000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.667000 (E_RNA) where: Base-Base interactions energy: -690.228 where: short stacking energy: -258.931 Base-Backbone interact. energy: -0.775 local terms energy: -283.663524 where: bonds (distance) C4'-P energy: -48.519 bonds (distance) P-C4' energy: -54.906 flat angles C4'-P-C4' energy: -59.652 flat angles P-C4'-P energy: -43.434 tors. eta vs tors. theta energy: -77.153 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -1083.731271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.731271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.531271 (E_RNA) where: Base-Base interactions energy: -681.080 where: short stacking energy: -271.587 Base-Backbone interact. energy: -1.288 local terms energy: -268.162748 where: bonds (distance) C4'-P energy: -51.673 bonds (distance) P-C4' energy: -39.469 flat angles C4'-P-C4' energy: -63.584 flat angles P-C4'-P energy: -41.240 tors. eta vs tors. theta energy: -72.197 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -973.218497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.218497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.018497 (E_RNA) where: Base-Base interactions energy: -545.032 where: short stacking energy: -259.867 Base-Backbone interact. energy: -0.766 local terms energy: -294.220025 where: bonds (distance) C4'-P energy: -52.545 bonds (distance) P-C4' energy: -59.707 flat angles C4'-P-C4' energy: -60.894 flat angles P-C4'-P energy: -42.010 tors. eta vs tors. theta energy: -79.064 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -962.946843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.946843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.146843 (E_RNA) where: Base-Base interactions energy: -561.622 where: short stacking energy: -243.998 Base-Backbone interact. energy: -1.123 local terms energy: -263.401820 where: bonds (distance) C4'-P energy: -44.308 bonds (distance) P-C4' energy: -62.748 flat angles C4'-P-C4' energy: -49.653 flat angles P-C4'-P energy: -37.612 tors. eta vs tors. theta energy: -69.081 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -893.750669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.750669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.750669 (E_RNA) where: Base-Base interactions energy: -498.447 where: short stacking energy: -225.814 Base-Backbone interact. energy: -0.545 local terms energy: -259.758331 where: bonds (distance) C4'-P energy: -50.259 bonds (distance) P-C4' energy: -49.007 flat angles C4'-P-C4' energy: -59.566 flat angles P-C4'-P energy: -37.062 tors. eta vs tors. theta energy: -63.864 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -832.365797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.365797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.965797 (E_RNA) where: Base-Base interactions energy: -475.064 where: short stacking energy: -209.517 Base-Backbone interact. energy: -0.222 local terms energy: -225.679519 where: bonds (distance) C4'-P energy: -48.902 bonds (distance) P-C4' energy: -38.436 flat angles C4'-P-C4' energy: -62.527 flat angles P-C4'-P energy: -26.894 tors. eta vs tors. theta energy: -48.921 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -867.592334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.592334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.592334 (E_RNA) where: Base-Base interactions energy: -497.512 where: short stacking energy: -212.238 Base-Backbone interact. energy: -2.908 local terms energy: -232.172655 where: bonds (distance) C4'-P energy: -45.079 bonds (distance) P-C4' energy: -53.453 flat angles C4'-P-C4' energy: -49.434 flat angles P-C4'-P energy: -35.286 tors. eta vs tors. theta energy: -48.921 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -783.422970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.422970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.422970 (E_RNA) where: Base-Base interactions energy: -445.359 where: short stacking energy: -198.837 Base-Backbone interact. energy: 0.214 local terms energy: -203.277564 where: bonds (distance) C4'-P energy: -38.527 bonds (distance) P-C4' energy: -44.833 flat angles C4'-P-C4' energy: -50.387 flat angles P-C4'-P energy: -28.703 tors. eta vs tors. theta energy: -40.827 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -756.104366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.104366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.904366 (E_RNA) where: Base-Base interactions energy: -396.489 where: short stacking energy: -163.597 Base-Backbone interact. energy: -0.685 local terms energy: -225.729994 where: bonds (distance) C4'-P energy: -47.900 bonds (distance) P-C4' energy: -46.740 flat angles C4'-P-C4' energy: -52.735 flat angles P-C4'-P energy: -34.849 tors. eta vs tors. theta energy: -43.507 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -708.382096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.382096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.182096 (E_RNA) where: Base-Base interactions energy: -380.269 where: short stacking energy: -148.200 Base-Backbone interact. energy: 0.101 local terms energy: -195.013912 where: bonds (distance) C4'-P energy: -43.927 bonds (distance) P-C4' energy: -39.844 flat angles C4'-P-C4' energy: -47.684 flat angles P-C4'-P energy: -26.736 tors. eta vs tors. theta energy: -36.823 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -1090.338756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.338756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.538756 (E_RNA) where: Base-Base interactions energy: -660.639 where: short stacking energy: -256.577 Base-Backbone interact. energy: -1.197 local terms energy: -291.702735 where: bonds (distance) C4'-P energy: -61.182 bonds (distance) P-C4' energy: -57.570 flat angles C4'-P-C4' energy: -60.252 flat angles P-C4'-P energy: -43.957 tors. eta vs tors. theta energy: -68.742 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -1059.641051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.641051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.441051 (E_RNA) where: Base-Base interactions energy: -647.831 where: short stacking energy: -234.787 Base-Backbone interact. energy: -2.248 local terms energy: -276.362235 where: bonds (distance) C4'-P energy: -52.507 bonds (distance) P-C4' energy: -52.375 flat angles C4'-P-C4' energy: -60.980 flat angles P-C4'-P energy: -41.337 tors. eta vs tors. theta energy: -69.163 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -1009.224828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.224828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.224828 (E_RNA) where: Base-Base interactions energy: -615.947 where: short stacking energy: -235.020 Base-Backbone interact. energy: 0.089 local terms energy: -258.365969 where: bonds (distance) C4'-P energy: -43.698 bonds (distance) P-C4' energy: -63.409 flat angles C4'-P-C4' energy: -53.513 flat angles P-C4'-P energy: -29.571 tors. eta vs tors. theta energy: -68.175 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -929.705988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.705988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.105988 (E_RNA) where: Base-Base interactions energy: -537.789 where: short stacking energy: -262.150 Base-Backbone interact. energy: 1.723 local terms energy: -264.040351 where: bonds (distance) C4'-P energy: -56.524 bonds (distance) P-C4' energy: -45.658 flat angles C4'-P-C4' energy: -56.636 flat angles P-C4'-P energy: -34.079 tors. eta vs tors. theta energy: -71.143 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -895.457596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.457596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.657596 (E_RNA) where: Base-Base interactions energy: -494.201 where: short stacking energy: -231.123 Base-Backbone interact. energy: -0.375 local terms energy: -264.081140 where: bonds (distance) C4'-P energy: -48.790 bonds (distance) P-C4' energy: -48.563 flat angles C4'-P-C4' energy: -50.799 flat angles P-C4'-P energy: -41.332 tors. eta vs tors. theta energy: -74.596 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -859.698094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.698094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.498094 (E_RNA) where: Base-Base interactions energy: -480.421 where: short stacking energy: -220.834 Base-Backbone interact. energy: -1.278 local terms energy: -244.799780 where: bonds (distance) C4'-P energy: -44.313 bonds (distance) P-C4' energy: -44.135 flat angles C4'-P-C4' energy: -59.241 flat angles P-C4'-P energy: -35.151 tors. eta vs tors. theta energy: -61.961 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -854.783190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.783190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.783190 (E_RNA) where: Base-Base interactions energy: -484.075 where: short stacking energy: -199.734 Base-Backbone interact. energy: -0.731 local terms energy: -234.977686 where: bonds (distance) C4'-P energy: -49.798 bonds (distance) P-C4' energy: -52.453 flat angles C4'-P-C4' energy: -52.441 flat angles P-C4'-P energy: -34.035 tors. eta vs tors. theta energy: -46.251 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -763.896814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.896814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.896814 (E_RNA) where: Base-Base interactions energy: -401.193 where: short stacking energy: -173.887 Base-Backbone interact. energy: 0.042 local terms energy: -227.746483 where: bonds (distance) C4'-P energy: -52.729 bonds (distance) P-C4' energy: -49.080 flat angles C4'-P-C4' energy: -45.843 flat angles P-C4'-P energy: -35.958 tors. eta vs tors. theta energy: -44.136 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -761.805557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.805557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.605557 (E_RNA) where: Base-Base interactions energy: -416.308 where: short stacking energy: -167.939 Base-Backbone interact. energy: 0.718 local terms energy: -213.015448 where: bonds (distance) C4'-P energy: -38.460 bonds (distance) P-C4' energy: -36.513 flat angles C4'-P-C4' energy: -52.660 flat angles P-C4'-P energy: -35.183 tors. eta vs tors. theta energy: -50.200 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -723.434624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.434624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.234624 (E_RNA) where: Base-Base interactions energy: -370.626 where: short stacking energy: -154.693 Base-Backbone interact. energy: -0.625 local terms energy: -218.983733 where: bonds (distance) C4'-P energy: -50.782 bonds (distance) P-C4' energy: -47.981 flat angles C4'-P-C4' energy: -48.537 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: -49.502 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -1068.729998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.729998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.729998 (E_RNA) where: Base-Base interactions energy: -652.341 where: short stacking energy: -258.309 Base-Backbone interact. energy: -1.837 local terms energy: -279.552292 where: bonds (distance) C4'-P energy: -52.867 bonds (distance) P-C4' energy: -52.748 flat angles C4'-P-C4' energy: -65.535 flat angles P-C4'-P energy: -45.614 tors. eta vs tors. theta energy: -62.789 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -1095.497201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.497201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.097201 (E_RNA) where: Base-Base interactions energy: -669.038 where: short stacking energy: -252.738 Base-Backbone interact. energy: -2.276 local terms energy: -292.783080 where: bonds (distance) C4'-P energy: -55.753 bonds (distance) P-C4' energy: -51.959 flat angles C4'-P-C4' energy: -65.532 flat angles P-C4'-P energy: -46.655 tors. eta vs tors. theta energy: -72.885 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -1005.584715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.584715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.784715 (E_RNA) where: Base-Base interactions energy: -574.328 where: short stacking energy: -228.807 Base-Backbone interact. energy: -1.124 local terms energy: -293.332488 where: bonds (distance) C4'-P energy: -60.425 bonds (distance) P-C4' energy: -56.890 flat angles C4'-P-C4' energy: -67.104 flat angles P-C4'-P energy: -43.950 tors. eta vs tors. theta energy: -64.964 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -917.860991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.860991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.060991 (E_RNA) where: Base-Base interactions energy: -505.407 where: short stacking energy: -226.475 Base-Backbone interact. energy: -0.422 local terms energy: -275.232545 where: bonds (distance) C4'-P energy: -50.938 bonds (distance) P-C4' energy: -57.319 flat angles C4'-P-C4' energy: -53.638 flat angles P-C4'-P energy: -41.475 tors. eta vs tors. theta energy: -71.863 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -923.357323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.357323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.357323 (E_RNA) where: Base-Base interactions energy: -530.186 where: short stacking energy: -226.699 Base-Backbone interact. energy: 1.932 local terms energy: -260.104175 where: bonds (distance) C4'-P energy: -39.019 bonds (distance) P-C4' energy: -57.662 flat angles C4'-P-C4' energy: -54.347 flat angles P-C4'-P energy: -39.240 tors. eta vs tors. theta energy: -69.835 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -882.044072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.044072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.644072 (E_RNA) where: Base-Base interactions energy: -504.788 where: short stacking energy: -216.473 Base-Backbone interact. energy: -1.527 local terms energy: -244.329376 where: bonds (distance) C4'-P energy: -39.249 bonds (distance) P-C4' energy: -50.429 flat angles C4'-P-C4' energy: -61.775 flat angles P-C4'-P energy: -37.204 tors. eta vs tors. theta energy: -55.672 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -885.249716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.249716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.449716 (E_RNA) where: Base-Base interactions energy: -512.979 where: short stacking energy: -215.747 Base-Backbone interact. energy: 0.507 local terms energy: -235.977755 where: bonds (distance) C4'-P energy: -42.259 bonds (distance) P-C4' energy: -45.791 flat angles C4'-P-C4' energy: -60.249 flat angles P-C4'-P energy: -33.700 tors. eta vs tors. theta energy: -53.978 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -800.110582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.110582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.110582 (E_RNA) where: Base-Base interactions energy: -435.538 where: short stacking energy: -195.981 Base-Backbone interact. energy: -1.726 local terms energy: -227.846982 where: bonds (distance) C4'-P energy: -45.409 bonds (distance) P-C4' energy: -40.030 flat angles C4'-P-C4' energy: -57.702 flat angles P-C4'-P energy: -34.195 tors. eta vs tors. theta energy: -50.512 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -775.495219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.495219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.495219 (E_RNA) where: Base-Base interactions energy: -444.033 where: short stacking energy: -187.308 Base-Backbone interact. energy: -1.420 local terms energy: -195.041576 where: bonds (distance) C4'-P energy: -41.605 bonds (distance) P-C4' energy: -50.711 flat angles C4'-P-C4' energy: -46.219 flat angles P-C4'-P energy: -14.521 tors. eta vs tors. theta energy: -41.986 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -704.556369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.556369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.156369 (E_RNA) where: Base-Base interactions energy: -369.044 where: short stacking energy: -149.113 Base-Backbone interact. energy: -0.784 local terms energy: -203.328524 where: bonds (distance) C4'-P energy: -31.026 bonds (distance) P-C4' energy: -57.462 flat angles C4'-P-C4' energy: -51.909 flat angles P-C4'-P energy: -28.744 tors. eta vs tors. theta energy: -34.188 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -1077.372294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.372294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.372294 (E_RNA) where: Base-Base interactions energy: -650.286 where: short stacking energy: -269.175 Base-Backbone interact. energy: -0.986 local terms energy: -291.100385 where: bonds (distance) C4'-P energy: -56.129 bonds (distance) P-C4' energy: -53.671 flat angles C4'-P-C4' energy: -59.057 flat angles P-C4'-P energy: -48.475 tors. eta vs tors. theta energy: -73.768 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -1061.062745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.062745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.062745 (E_RNA) where: Base-Base interactions energy: -635.652 where: short stacking energy: -244.772 Base-Backbone interact. energy: -0.241 local terms energy: -290.169956 where: bonds (distance) C4'-P energy: -53.662 bonds (distance) P-C4' energy: -53.426 flat angles C4'-P-C4' energy: -66.122 flat angles P-C4'-P energy: -43.907 tors. eta vs tors. theta energy: -73.053 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -999.784654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.784654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.984654 (E_RNA) where: Base-Base interactions energy: -589.484 where: short stacking energy: -254.051 Base-Backbone interact. energy: -1.662 local terms energy: -271.838378 where: bonds (distance) C4'-P energy: -53.316 bonds (distance) P-C4' energy: -56.917 flat angles C4'-P-C4' energy: -58.938 flat angles P-C4'-P energy: -34.096 tors. eta vs tors. theta energy: -68.572 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -888.469303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.469303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.469303 (E_RNA) where: Base-Base interactions energy: -496.212 where: short stacking energy: -213.152 Base-Backbone interact. energy: -1.971 local terms energy: -255.285915 where: bonds (distance) C4'-P energy: -54.701 bonds (distance) P-C4' energy: -54.272 flat angles C4'-P-C4' energy: -56.590 flat angles P-C4'-P energy: -33.727 tors. eta vs tors. theta energy: -55.995 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -921.238587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.238587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.838587 (E_RNA) where: Base-Base interactions energy: -527.872 where: short stacking energy: -237.036 Base-Backbone interact. energy: -0.723 local terms energy: -261.243770 where: bonds (distance) C4'-P energy: -52.607 bonds (distance) P-C4' energy: -44.339 flat angles C4'-P-C4' energy: -59.689 flat angles P-C4'-P energy: -37.942 tors. eta vs tors. theta energy: -66.666 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -892.866706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.866706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.866706 (E_RNA) where: Base-Base interactions energy: -528.498 where: short stacking energy: -219.042 Base-Backbone interact. energy: -1.462 local terms energy: -227.906354 where: bonds (distance) C4'-P energy: -38.630 bonds (distance) P-C4' energy: -50.705 flat angles C4'-P-C4' energy: -45.751 flat angles P-C4'-P energy: -40.085 tors. eta vs tors. theta energy: -52.736 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -807.162816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.162816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.762816 (E_RNA) where: Base-Base interactions energy: -438.659 where: short stacking energy: -191.530 Base-Backbone interact. energy: 0.917 local terms energy: -238.020296 where: bonds (distance) C4'-P energy: -39.642 bonds (distance) P-C4' energy: -56.247 flat angles C4'-P-C4' energy: -62.114 flat angles P-C4'-P energy: -32.209 tors. eta vs tors. theta energy: -47.809 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -851.675696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.675696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.275696 (E_RNA) where: Base-Base interactions energy: -486.685 where: short stacking energy: -195.424 Base-Backbone interact. energy: -1.455 local terms energy: -232.136477 where: bonds (distance) C4'-P energy: -51.415 bonds (distance) P-C4' energy: -39.648 flat angles C4'-P-C4' energy: -58.431 flat angles P-C4'-P energy: -27.992 tors. eta vs tors. theta energy: -54.651 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -748.369380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.369380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.369380 (E_RNA) where: Base-Base interactions energy: -406.267 where: short stacking energy: -169.336 Base-Backbone interact. energy: -0.637 local terms energy: -206.465765 where: bonds (distance) C4'-P energy: -59.121 bonds (distance) P-C4' energy: -41.883 flat angles C4'-P-C4' energy: -49.158 flat angles P-C4'-P energy: -16.992 tors. eta vs tors. theta energy: -39.312 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -748.724135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.724135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.124135 (E_RNA) where: Base-Base interactions energy: -424.917 where: short stacking energy: -181.272 Base-Backbone interact. energy: -1.104 local terms energy: -193.103034 where: bonds (distance) C4'-P energy: -43.663 bonds (distance) P-C4' energy: -45.329 flat angles C4'-P-C4' energy: -53.796 flat angles P-C4'-P energy: -12.862 tors. eta vs tors. theta energy: -37.454 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -1057.233917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.233917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.433917 (E_RNA) where: Base-Base interactions energy: -621.419 where: short stacking energy: -253.542 Base-Backbone interact. energy: -1.134 local terms energy: -297.880985 where: bonds (distance) C4'-P energy: -61.521 bonds (distance) P-C4' energy: -53.698 flat angles C4'-P-C4' energy: -63.326 flat angles P-C4'-P energy: -43.008 tors. eta vs tors. theta energy: -76.327 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -1070.528953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.528953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.328953 (E_RNA) where: Base-Base interactions energy: -657.795 where: short stacking energy: -263.778 Base-Backbone interact. energy: 1.023 local terms energy: -280.557121 where: bonds (distance) C4'-P energy: -60.232 bonds (distance) P-C4' energy: -50.558 flat angles C4'-P-C4' energy: -60.747 flat angles P-C4'-P energy: -35.526 tors. eta vs tors. theta energy: -73.494 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -985.216517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.216517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.416517 (E_RNA) where: Base-Base interactions energy: -573.745 where: short stacking energy: -234.027 Base-Backbone interact. energy: 2.319 local terms energy: -276.990446 where: bonds (distance) C4'-P energy: -51.158 bonds (distance) P-C4' energy: -56.028 flat angles C4'-P-C4' energy: -54.906 flat angles P-C4'-P energy: -47.165 tors. eta vs tors. theta energy: -67.734 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -919.817592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.817592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.617592 (E_RNA) where: Base-Base interactions energy: -511.863 where: short stacking energy: -249.435 Base-Backbone interact. energy: -0.600 local terms energy: -274.153997 where: bonds (distance) C4'-P energy: -49.594 bonds (distance) P-C4' energy: -58.572 flat angles C4'-P-C4' energy: -59.717 flat angles P-C4'-P energy: -40.712 tors. eta vs tors. theta energy: -65.560 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -888.454906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.454906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.454906 (E_RNA) where: Base-Base interactions energy: -493.969 where: short stacking energy: -211.873 Base-Backbone interact. energy: 0.320 local terms energy: -259.805900 where: bonds (distance) C4'-P energy: -55.970 bonds (distance) P-C4' energy: -45.585 flat angles C4'-P-C4' energy: -59.907 flat angles P-C4'-P energy: -42.128 tors. eta vs tors. theta energy: -56.217 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -865.209001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.209001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.209001 (E_RNA) where: Base-Base interactions energy: -493.197 where: short stacking energy: -218.006 Base-Backbone interact. energy: -2.092 local terms energy: -234.920328 where: bonds (distance) C4'-P energy: -42.147 bonds (distance) P-C4' energy: -36.657 flat angles C4'-P-C4' energy: -55.795 flat angles P-C4'-P energy: -41.184 tors. eta vs tors. theta energy: -59.137 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -805.826783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.826783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.626783 (E_RNA) where: Base-Base interactions energy: -450.272 where: short stacking energy: -202.174 Base-Backbone interact. energy: -0.213 local terms energy: -222.142113 where: bonds (distance) C4'-P energy: -50.073 bonds (distance) P-C4' energy: -38.831 flat angles C4'-P-C4' energy: -42.488 flat angles P-C4'-P energy: -39.309 tors. eta vs tors. theta energy: -51.441 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -807.964598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.964598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.164598 (E_RNA) where: Base-Base interactions energy: -445.127 where: short stacking energy: -198.779 Base-Backbone interact. energy: -0.512 local terms energy: -225.525342 where: bonds (distance) C4'-P energy: -44.328 bonds (distance) P-C4' energy: -41.346 flat angles C4'-P-C4' energy: -57.924 flat angles P-C4'-P energy: -35.169 tors. eta vs tors. theta energy: -46.758 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -743.435433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.435433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.435433 (E_RNA) where: Base-Base interactions energy: -384.594 where: short stacking energy: -174.143 Base-Backbone interact. energy: -0.336 local terms energy: -223.504963 where: bonds (distance) C4'-P energy: -41.198 bonds (distance) P-C4' energy: -59.233 flat angles C4'-P-C4' energy: -38.738 flat angles P-C4'-P energy: -40.507 tors. eta vs tors. theta energy: -43.829 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -736.746760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.746760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.946760 (E_RNA) where: Base-Base interactions energy: -406.836 where: short stacking energy: -183.669 Base-Backbone interact. energy: 3.502 local terms energy: -196.612762 where: bonds (distance) C4'-P energy: -39.722 bonds (distance) P-C4' energy: -44.638 flat angles C4'-P-C4' energy: -44.677 flat angles P-C4'-P energy: -16.493 tors. eta vs tors. theta energy: -51.082 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -1071.861623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.861623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.861623 (E_RNA) where: Base-Base interactions energy: -657.346 where: short stacking energy: -257.662 Base-Backbone interact. energy: -0.813 local terms energy: -278.702769 where: bonds (distance) C4'-P energy: -45.947 bonds (distance) P-C4' energy: -60.937 flat angles C4'-P-C4' energy: -56.822 flat angles P-C4'-P energy: -44.062 tors. eta vs tors. theta energy: -70.935 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -1048.406228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.406228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.406228 (E_RNA) where: Base-Base interactions energy: -630.585 where: short stacking energy: -261.642 Base-Backbone interact. energy: -2.698 local terms energy: -280.123032 where: bonds (distance) C4'-P energy: -57.162 bonds (distance) P-C4' energy: -46.465 flat angles C4'-P-C4' energy: -60.690 flat angles P-C4'-P energy: -39.985 tors. eta vs tors. theta energy: -75.821 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -995.593716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.593716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.593716 (E_RNA) where: Base-Base interactions energy: -586.589 where: short stacking energy: -248.718 Base-Backbone interact. energy: -0.235 local terms energy: -273.768869 where: bonds (distance) C4'-P energy: -47.633 bonds (distance) P-C4' energy: -56.633 flat angles C4'-P-C4' energy: -56.745 flat angles P-C4'-P energy: -39.723 tors. eta vs tors. theta energy: -73.035 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -937.616862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.616862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.616862 (E_RNA) where: Base-Base interactions energy: -532.099 where: short stacking energy: -233.307 Base-Backbone interact. energy: -2.129 local terms energy: -268.388686 where: bonds (distance) C4'-P energy: -49.013 bonds (distance) P-C4' energy: -60.350 flat angles C4'-P-C4' energy: -55.123 flat angles P-C4'-P energy: -40.353 tors. eta vs tors. theta energy: -63.549 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -902.500679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.500679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.700679 (E_RNA) where: Base-Base interactions energy: -493.564 where: short stacking energy: -213.641 Base-Backbone interact. energy: 0.017 local terms energy: -272.153733 where: bonds (distance) C4'-P energy: -59.487 bonds (distance) P-C4' energy: -51.010 flat angles C4'-P-C4' energy: -62.288 flat angles P-C4'-P energy: -37.452 tors. eta vs tors. theta energy: -61.917 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -887.319881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.319881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.119881 (E_RNA) where: Base-Base interactions energy: -517.868 where: short stacking energy: -203.763 Base-Backbone interact. energy: 0.897 local terms energy: -237.148873 where: bonds (distance) C4'-P energy: -49.855 bonds (distance) P-C4' energy: -59.284 flat angles C4'-P-C4' energy: -55.689 flat angles P-C4'-P energy: -30.078 tors. eta vs tors. theta energy: -42.243 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -820.434852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.434852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.034852 (E_RNA) where: Base-Base interactions energy: -452.206 where: short stacking energy: -186.061 Base-Backbone interact. energy: -0.019 local terms energy: -236.810082 where: bonds (distance) C4'-P energy: -53.142 bonds (distance) P-C4' energy: -47.173 flat angles C4'-P-C4' energy: -55.883 flat angles P-C4'-P energy: -33.962 tors. eta vs tors. theta energy: -46.651 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -768.260276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.260276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.060276 (E_RNA) where: Base-Base interactions energy: -415.026 where: short stacking energy: -169.733 Base-Backbone interact. energy: -0.145 local terms energy: -219.889942 where: bonds (distance) C4'-P energy: -49.148 bonds (distance) P-C4' energy: -48.076 flat angles C4'-P-C4' energy: -50.239 flat angles P-C4'-P energy: -32.296 tors. eta vs tors. theta energy: -40.131 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -772.710408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.710408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.710408 (E_RNA) where: Base-Base interactions energy: -419.560 where: short stacking energy: -179.301 Base-Backbone interact. energy: -0.621 local terms energy: -217.528875 where: bonds (distance) C4'-P energy: -41.030 bonds (distance) P-C4' energy: -41.105 flat angles C4'-P-C4' energy: -49.997 flat angles P-C4'-P energy: -34.434 tors. eta vs tors. theta energy: -50.962 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -744.605612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.605612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.605612 (E_RNA) where: Base-Base interactions energy: -394.524 where: short stacking energy: -164.921 Base-Backbone interact. energy: 0.638 local terms energy: -215.720422 where: bonds (distance) C4'-P energy: -57.454 bonds (distance) P-C4' energy: -45.388 flat angles C4'-P-C4' energy: -46.005 flat angles P-C4'-P energy: -29.600 tors. eta vs tors. theta energy: -37.273 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -1077.340713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.340713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.540713 (E_RNA) where: Base-Base interactions energy: -664.419 where: short stacking energy: -267.023 Base-Backbone interact. energy: -2.384 local terms energy: -273.737730 where: bonds (distance) C4'-P energy: -47.453 bonds (distance) P-C4' energy: -52.544 flat angles C4'-P-C4' energy: -60.414 flat angles P-C4'-P energy: -44.952 tors. eta vs tors. theta energy: -68.375 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -1048.057124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.057124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.057124 (E_RNA) where: Base-Base interactions energy: -623.614 where: short stacking energy: -258.432 Base-Backbone interact. energy: -1.943 local terms energy: -287.499835 where: bonds (distance) C4'-P energy: -56.739 bonds (distance) P-C4' energy: -46.692 flat angles C4'-P-C4' energy: -68.313 flat angles P-C4'-P energy: -41.752 tors. eta vs tors. theta energy: -74.004 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -980.629546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.629546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.429546 (E_RNA) where: Base-Base interactions energy: -569.128 where: short stacking energy: -242.218 Base-Backbone interact. energy: -0.570 local terms energy: -277.732007 where: bonds (distance) C4'-P energy: -53.249 bonds (distance) P-C4' energy: -56.160 flat angles C4'-P-C4' energy: -61.862 flat angles P-C4'-P energy: -38.630 tors. eta vs tors. theta energy: -67.831 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -917.307253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.307253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.507253 (E_RNA) where: Base-Base interactions energy: -503.646 where: short stacking energy: -235.168 Base-Backbone interact. energy: -0.728 local terms energy: -276.132757 where: bonds (distance) C4'-P energy: -54.860 bonds (distance) P-C4' energy: -57.564 flat angles C4'-P-C4' energy: -58.127 flat angles P-C4'-P energy: -40.510 tors. eta vs tors. theta energy: -65.073 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -903.988877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.988877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.788877 (E_RNA) where: Base-Base interactions energy: -507.701 where: short stacking energy: -233.971 Base-Backbone interact. energy: -0.562 local terms energy: -262.525683 where: bonds (distance) C4'-P energy: -49.817 bonds (distance) P-C4' energy: -48.096 flat angles C4'-P-C4' energy: -61.016 flat angles P-C4'-P energy: -33.086 tors. eta vs tors. theta energy: -70.511 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -900.230880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.230880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.430880 (E_RNA) where: Base-Base interactions energy: -515.491 where: short stacking energy: -209.030 Base-Backbone interact. energy: 2.179 local terms energy: -250.119353 where: bonds (distance) C4'-P energy: -48.444 bonds (distance) P-C4' energy: -44.553 flat angles C4'-P-C4' energy: -56.373 flat angles P-C4'-P energy: -37.973 tors. eta vs tors. theta energy: -62.776 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -795.816031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.816031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.416031 (E_RNA) where: Base-Base interactions energy: -431.267 where: short stacking energy: -197.539 Base-Backbone interact. energy: 4.289 local terms energy: -237.438503 where: bonds (distance) C4'-P energy: -51.583 bonds (distance) P-C4' energy: -49.369 flat angles C4'-P-C4' energy: -56.100 flat angles P-C4'-P energy: -27.785 tors. eta vs tors. theta energy: -52.601 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -773.855159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.855159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.055159 (E_RNA) where: Base-Base interactions energy: -433.521 where: short stacking energy: -178.398 Base-Backbone interact. energy: 1.255 local terms energy: -204.789359 where: bonds (distance) C4'-P energy: -42.368 bonds (distance) P-C4' energy: -41.700 flat angles C4'-P-C4' energy: -50.836 flat angles P-C4'-P energy: -35.511 tors. eta vs tors. theta energy: -34.374 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -764.688582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.688582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.288582 (E_RNA) where: Base-Base interactions energy: -428.150 where: short stacking energy: -189.377 Base-Backbone interact. energy: 3.847 local terms energy: -208.985910 where: bonds (distance) C4'-P energy: -35.270 bonds (distance) P-C4' energy: -49.104 flat angles C4'-P-C4' energy: -49.702 flat angles P-C4'-P energy: -27.808 tors. eta vs tors. theta energy: -47.102 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -746.700864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.700864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.500864 (E_RNA) where: Base-Base interactions energy: -402.452 where: short stacking energy: -170.493 Base-Backbone interact. energy: -0.949 local terms energy: -210.099204 where: bonds (distance) C4'-P energy: -42.260 bonds (distance) P-C4' energy: -48.724 flat angles C4'-P-C4' energy: -36.336 flat angles P-C4'-P energy: -35.361 tors. eta vs tors. theta energy: -47.418 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -1091.167114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.167114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.367114 (E_RNA) where: Base-Base interactions energy: -655.757 where: short stacking energy: -264.608 Base-Backbone interact. energy: -0.406 local terms energy: -298.204009 where: bonds (distance) C4'-P energy: -53.680 bonds (distance) P-C4' energy: -65.753 flat angles C4'-P-C4' energy: -61.232 flat angles P-C4'-P energy: -40.439 tors. eta vs tors. theta energy: -77.100 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -1067.083009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.083009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.883009 (E_RNA) where: Base-Base interactions energy: -635.791 where: short stacking energy: -254.555 Base-Backbone interact. energy: -1.599 local terms energy: -296.492689 where: bonds (distance) C4'-P energy: -54.237 bonds (distance) P-C4' energy: -57.258 flat angles C4'-P-C4' energy: -63.415 flat angles P-C4'-P energy: -43.291 tors. eta vs tors. theta energy: -78.292 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -1008.245954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.245954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.245954 (E_RNA) where: Base-Base interactions energy: -573.742 where: short stacking energy: -250.383 Base-Backbone interact. energy: -0.997 local terms energy: -298.507288 where: bonds (distance) C4'-P energy: -60.265 bonds (distance) P-C4' energy: -59.218 flat angles C4'-P-C4' energy: -61.772 flat angles P-C4'-P energy: -41.818 tors. eta vs tors. theta energy: -75.435 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -916.182856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.182856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.782856 (E_RNA) where: Base-Base interactions energy: -520.162 where: short stacking energy: -231.428 Base-Backbone interact. energy: -0.283 local terms energy: -264.338404 where: bonds (distance) C4'-P energy: -47.086 bonds (distance) P-C4' energy: -49.993 flat angles C4'-P-C4' energy: -58.701 flat angles P-C4'-P energy: -42.681 tors. eta vs tors. theta energy: -65.877 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -902.491671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.491671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.491671 (E_RNA) where: Base-Base interactions energy: -501.565 where: short stacking energy: -218.707 Base-Backbone interact. energy: -0.690 local terms energy: -265.236999 where: bonds (distance) C4'-P energy: -58.391 bonds (distance) P-C4' energy: -54.004 flat angles C4'-P-C4' energy: -60.493 flat angles P-C4'-P energy: -28.712 tors. eta vs tors. theta energy: -63.637 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -887.993988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.993988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.593988 (E_RNA) where: Base-Base interactions energy: -508.503 where: short stacking energy: -216.491 Base-Backbone interact. energy: 0.237 local terms energy: -248.327795 where: bonds (distance) C4'-P energy: -52.302 bonds (distance) P-C4' energy: -37.228 flat angles C4'-P-C4' energy: -56.120 flat angles P-C4'-P energy: -38.677 tors. eta vs tors. theta energy: -64.001 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -811.220679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.220679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.420679 (E_RNA) where: Base-Base interactions energy: -456.226 where: short stacking energy: -196.560 Base-Backbone interact. energy: 0.311 local terms energy: -218.505437 where: bonds (distance) C4'-P energy: -56.792 bonds (distance) P-C4' energy: -44.300 flat angles C4'-P-C4' energy: -41.774 flat angles P-C4'-P energy: -25.270 tors. eta vs tors. theta energy: -50.370 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -760.709705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.709705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.509705 (E_RNA) where: Base-Base interactions energy: -418.716 where: short stacking energy: -170.448 Base-Backbone interact. energy: -2.051 local terms energy: -206.742134 where: bonds (distance) C4'-P energy: -42.415 bonds (distance) P-C4' energy: -48.102 flat angles C4'-P-C4' energy: -51.280 flat angles P-C4'-P energy: -30.932 tors. eta vs tors. theta energy: -34.014 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -736.730026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.730026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.930026 (E_RNA) where: Base-Base interactions energy: -373.271 where: short stacking energy: -158.432 Base-Backbone interact. energy: -0.859 local terms energy: -225.799657 where: bonds (distance) C4'-P energy: -44.545 bonds (distance) P-C4' energy: -55.166 flat angles C4'-P-C4' energy: -54.992 flat angles P-C4'-P energy: -34.592 tors. eta vs tors. theta energy: -36.504 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -721.582970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.582970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.782970 (E_RNA) where: Base-Base interactions energy: -388.002 where: short stacking energy: -153.132 Base-Backbone interact. energy: -0.193 local terms energy: -196.587538 where: bonds (distance) C4'-P energy: -36.681 bonds (distance) P-C4' energy: -48.243 flat angles C4'-P-C4' energy: -45.600 flat angles P-C4'-P energy: -25.741 tors. eta vs tors. theta energy: -40.324 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -1074.804337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.804337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.804337 (E_RNA) where: Base-Base interactions energy: -641.418 where: short stacking energy: -252.932 Base-Backbone interact. energy: -1.886 local terms energy: -296.499765 where: bonds (distance) C4'-P energy: -60.647 bonds (distance) P-C4' energy: -58.911 flat angles C4'-P-C4' energy: -60.457 flat angles P-C4'-P energy: -45.536 tors. eta vs tors. theta energy: -70.949 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -1061.473957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.473957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.673957 (E_RNA) where: Base-Base interactions energy: -628.534 where: short stacking energy: -259.841 Base-Backbone interact. energy: -0.848 local terms energy: -295.291138 where: bonds (distance) C4'-P energy: -60.869 bonds (distance) P-C4' energy: -58.387 flat angles C4'-P-C4' energy: -58.968 flat angles P-C4'-P energy: -41.333 tors. eta vs tors. theta energy: -75.734 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -999.973471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.973471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.973471 (E_RNA) where: Base-Base interactions energy: -586.533 where: short stacking energy: -260.734 Base-Backbone interact. energy: -1.845 local terms energy: -276.595616 where: bonds (distance) C4'-P energy: -53.856 bonds (distance) P-C4' energy: -48.452 flat angles C4'-P-C4' energy: -65.980 flat angles P-C4'-P energy: -35.359 tors. eta vs tors. theta energy: -72.948 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -925.339555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.339555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.339555 (E_RNA) where: Base-Base interactions energy: -528.081 where: short stacking energy: -241.460 Base-Backbone interact. energy: 0.414 local terms energy: -262.672069 where: bonds (distance) C4'-P energy: -51.657 bonds (distance) P-C4' energy: -58.330 flat angles C4'-P-C4' energy: -46.662 flat angles P-C4'-P energy: -33.424 tors. eta vs tors. theta energy: -72.600 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -885.149099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.149099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.149099 (E_RNA) where: Base-Base interactions energy: -493.393 where: short stacking energy: -206.846 Base-Backbone interact. energy: 1.510 local terms energy: -258.265606 where: bonds (distance) C4'-P energy: -51.102 bonds (distance) P-C4' energy: -48.287 flat angles C4'-P-C4' energy: -56.085 flat angles P-C4'-P energy: -41.675 tors. eta vs tors. theta energy: -61.118 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -869.554425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.554425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.554425 (E_RNA) where: Base-Base interactions energy: -508.127 where: short stacking energy: -221.848 Base-Backbone interact. energy: 0.174 local terms energy: -226.601020 where: bonds (distance) C4'-P energy: -50.196 bonds (distance) P-C4' energy: -50.162 flat angles C4'-P-C4' energy: -37.332 flat angles P-C4'-P energy: -37.023 tors. eta vs tors. theta energy: -51.888 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -816.015982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.015982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.815982 (E_RNA) where: Base-Base interactions energy: -455.789 where: short stacking energy: -191.752 Base-Backbone interact. energy: -0.416 local terms energy: -226.610565 where: bonds (distance) C4'-P energy: -45.197 bonds (distance) P-C4' energy: -45.854 flat angles C4'-P-C4' energy: -50.574 flat angles P-C4'-P energy: -33.101 tors. eta vs tors. theta energy: -51.883 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -749.300181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.300181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.300181 (E_RNA) where: Base-Base interactions energy: -411.925 where: short stacking energy: -166.880 Base-Backbone interact. energy: 0.224 local terms energy: -202.599369 where: bonds (distance) C4'-P energy: -44.936 bonds (distance) P-C4' energy: -48.672 flat angles C4'-P-C4' energy: -43.750 flat angles P-C4'-P energy: -28.286 tors. eta vs tors. theta energy: -36.955 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -744.805837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.805837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.005837 (E_RNA) where: Base-Base interactions energy: -401.901 where: short stacking energy: -155.253 Base-Backbone interact. energy: -0.691 local terms energy: -214.413579 where: bonds (distance) C4'-P energy: -48.995 bonds (distance) P-C4' energy: -49.515 flat angles C4'-P-C4' energy: -51.661 flat angles P-C4'-P energy: -24.257 tors. eta vs tors. theta energy: -39.986 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -727.469397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.469397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.669397 (E_RNA) where: Base-Base interactions energy: -419.248 where: short stacking energy: -177.443 Base-Backbone interact. energy: 6.651 local terms energy: -178.072027 where: bonds (distance) C4'-P energy: -36.529 bonds (distance) P-C4' energy: -48.661 flat angles C4'-P-C4' energy: -41.074 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: -31.824 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -1075.443343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.443343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.643343 (E_RNA) where: Base-Base interactions energy: -658.004 where: short stacking energy: -267.932 Base-Backbone interact. energy: 2.851 local terms energy: -283.490152 where: bonds (distance) C4'-P energy: -52.649 bonds (distance) P-C4' energy: -58.919 flat angles C4'-P-C4' energy: -61.519 flat angles P-C4'-P energy: -38.227 tors. eta vs tors. theta energy: -72.176 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -1057.786402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.786402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.586402 (E_RNA) where: Base-Base interactions energy: -626.035 where: short stacking energy: -260.229 Base-Backbone interact. energy: -1.628 local terms energy: -296.923295 where: bonds (distance) C4'-P energy: -49.523 bonds (distance) P-C4' energy: -63.316 flat angles C4'-P-C4' energy: -62.097 flat angles P-C4'-P energy: -44.824 tors. eta vs tors. theta energy: -77.163 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -1003.295985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.295985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.495985 (E_RNA) where: Base-Base interactions energy: -585.311 where: short stacking energy: -237.319 Base-Backbone interact. energy: -1.270 local terms energy: -279.915753 where: bonds (distance) C4'-P energy: -51.730 bonds (distance) P-C4' energy: -56.065 flat angles C4'-P-C4' energy: -58.842 flat angles P-C4'-P energy: -44.490 tors. eta vs tors. theta energy: -68.789 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -924.791980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.791980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.591980 (E_RNA) where: Base-Base interactions energy: -523.088 where: short stacking energy: -233.180 Base-Backbone interact. energy: -1.317 local terms energy: -267.186785 where: bonds (distance) C4'-P energy: -49.635 bonds (distance) P-C4' energy: -58.465 flat angles C4'-P-C4' energy: -56.161 flat angles P-C4'-P energy: -33.888 tors. eta vs tors. theta energy: -69.038 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -884.900630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.900630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.900630 (E_RNA) where: Base-Base interactions energy: -494.576 where: short stacking energy: -209.825 Base-Backbone interact. energy: 0.256 local terms energy: -255.580222 where: bonds (distance) C4'-P energy: -39.519 bonds (distance) P-C4' energy: -61.107 flat angles C4'-P-C4' energy: -62.920 flat angles P-C4'-P energy: -37.238 tors. eta vs tors. theta energy: -54.795 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -878.381329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.381329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.381329 (E_RNA) where: Base-Base interactions energy: -486.914 where: short stacking energy: -223.604 Base-Backbone interact. energy: -0.707 local terms energy: -255.760455 where: bonds (distance) C4'-P energy: -52.746 bonds (distance) P-C4' energy: -46.783 flat angles C4'-P-C4' energy: -59.120 flat angles P-C4'-P energy: -44.622 tors. eta vs tors. theta energy: -52.490 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -780.211905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.211905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.211905 (E_RNA) where: Base-Base interactions energy: -422.164 where: short stacking energy: -179.047 Base-Backbone interact. energy: -1.270 local terms energy: -221.778299 where: bonds (distance) C4'-P energy: -45.542 bonds (distance) P-C4' energy: -52.903 flat angles C4'-P-C4' energy: -45.394 flat angles P-C4'-P energy: -31.398 tors. eta vs tors. theta energy: -46.541 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -798.856428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.856428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.656428 (E_RNA) where: Base-Base interactions energy: -435.543 where: short stacking energy: -181.545 Base-Backbone interact. energy: -0.268 local terms energy: -229.845414 where: bonds (distance) C4'-P energy: -41.431 bonds (distance) P-C4' energy: -53.173 flat angles C4'-P-C4' energy: -46.055 flat angles P-C4'-P energy: -38.044 tors. eta vs tors. theta energy: -51.142 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -752.531720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.531720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.531720 (E_RNA) where: Base-Base interactions energy: -398.982 where: short stacking energy: -170.098 Base-Backbone interact. energy: -1.153 local terms energy: -217.396728 where: bonds (distance) C4'-P energy: -54.074 bonds (distance) P-C4' energy: -42.122 flat angles C4'-P-C4' energy: -47.586 flat angles P-C4'-P energy: -32.965 tors. eta vs tors. theta energy: -40.649 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -721.059579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.059579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.059579 (E_RNA) where: Base-Base interactions energy: -390.726 where: short stacking energy: -165.449 Base-Backbone interact. energy: -1.443 local terms energy: -193.890033 where: bonds (distance) C4'-P energy: -34.901 bonds (distance) P-C4' energy: -49.066 flat angles C4'-P-C4' energy: -39.552 flat angles P-C4'-P energy: -29.419 tors. eta vs tors. theta energy: -40.952 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -1090.244498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.244498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.244498 (E_RNA) where: Base-Base interactions energy: -646.825 where: short stacking energy: -253.694 Base-Backbone interact. energy: -1.006 local terms energy: -307.413909 where: bonds (distance) C4'-P energy: -61.949 bonds (distance) P-C4' energy: -65.190 flat angles C4'-P-C4' energy: -65.496 flat angles P-C4'-P energy: -43.368 tors. eta vs tors. theta energy: -71.411 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -1064.374669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.374669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.574669 (E_RNA) where: Base-Base interactions energy: -641.026 where: short stacking energy: -258.437 Base-Backbone interact. energy: -1.143 local terms energy: -285.405772 where: bonds (distance) C4'-P energy: -57.085 bonds (distance) P-C4' energy: -55.177 flat angles C4'-P-C4' energy: -55.966 flat angles P-C4'-P energy: -39.594 tors. eta vs tors. theta energy: -77.583 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -986.386041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.386041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.186041 (E_RNA) where: Base-Base interactions energy: -573.015 where: short stacking energy: -250.840 Base-Backbone interact. energy: -0.558 local terms energy: -279.613017 where: bonds (distance) C4'-P energy: -42.654 bonds (distance) P-C4' energy: -53.017 flat angles C4'-P-C4' energy: -63.243 flat angles P-C4'-P energy: -46.498 tors. eta vs tors. theta energy: -74.200 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -937.953076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.953076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.753076 (E_RNA) where: Base-Base interactions energy: -538.489 where: short stacking energy: -230.828 Base-Backbone interact. energy: 0.047 local terms energy: -266.311054 where: bonds (distance) C4'-P energy: -49.142 bonds (distance) P-C4' energy: -57.675 flat angles C4'-P-C4' energy: -56.645 flat angles P-C4'-P energy: -32.594 tors. eta vs tors. theta energy: -70.256 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -901.661485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.661485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.861485 (E_RNA) where: Base-Base interactions energy: -511.097 where: short stacking energy: -230.734 Base-Backbone interact. energy: -0.714 local terms energy: -253.050829 where: bonds (distance) C4'-P energy: -38.489 bonds (distance) P-C4' energy: -55.800 flat angles C4'-P-C4' energy: -58.388 flat angles P-C4'-P energy: -41.899 tors. eta vs tors. theta energy: -58.475 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -854.066488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.066488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.866488 (E_RNA) where: Base-Base interactions energy: -476.602 where: short stacking energy: -215.706 Base-Backbone interact. energy: -0.462 local terms energy: -243.802567 where: bonds (distance) C4'-P energy: -55.937 bonds (distance) P-C4' energy: -49.730 flat angles C4'-P-C4' energy: -47.039 flat angles P-C4'-P energy: -30.465 tors. eta vs tors. theta energy: -60.632 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -837.104428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.104428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.104428 (E_RNA) where: Base-Base interactions energy: -477.212 where: short stacking energy: -209.843 Base-Backbone interact. energy: -0.528 local terms energy: -224.364382 where: bonds (distance) C4'-P energy: -32.298 bonds (distance) P-C4' energy: -46.511 flat angles C4'-P-C4' energy: -59.157 flat angles P-C4'-P energy: -35.666 tors. eta vs tors. theta energy: -50.731 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -823.754468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.754468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.754468 (E_RNA) where: Base-Base interactions energy: -470.918 where: short stacking energy: -206.033 Base-Backbone interact. energy: -0.307 local terms energy: -217.529631 where: bonds (distance) C4'-P energy: -34.579 bonds (distance) P-C4' energy: -37.485 flat angles C4'-P-C4' energy: -54.392 flat angles P-C4'-P energy: -38.715 tors. eta vs tors. theta energy: -52.360 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -766.316458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.316458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.516458 (E_RNA) where: Base-Base interactions energy: -396.486 where: short stacking energy: -159.897 Base-Backbone interact. energy: -1.038 local terms energy: -231.992862 where: bonds (distance) C4'-P energy: -41.500 bonds (distance) P-C4' energy: -55.686 flat angles C4'-P-C4' energy: -45.169 flat angles P-C4'-P energy: -38.202 tors. eta vs tors. theta energy: -51.437 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -740.907901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.907901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.907901 (E_RNA) where: Base-Base interactions energy: -403.404 where: short stacking energy: -167.373 Base-Backbone interact. energy: -1.708 local terms energy: -200.796336 where: bonds (distance) C4'-P energy: -48.256 bonds (distance) P-C4' energy: -46.439 flat angles C4'-P-C4' energy: -42.547 flat angles P-C4'-P energy: -23.394 tors. eta vs tors. theta energy: -40.161 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -1082.150308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.150308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.150308 (E_RNA) where: Base-Base interactions energy: -642.098 where: short stacking energy: -254.465 Base-Backbone interact. energy: -1.047 local terms energy: -304.005970 where: bonds (distance) C4'-P energy: -67.168 bonds (distance) P-C4' energy: -60.024 flat angles C4'-P-C4' energy: -62.141 flat angles P-C4'-P energy: -35.725 tors. eta vs tors. theta energy: -78.947 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -1091.072928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.072928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.272928 (E_RNA) where: Base-Base interactions energy: -656.886 where: short stacking energy: -259.660 Base-Backbone interact. energy: -1.828 local terms energy: -295.558735 where: bonds (distance) C4'-P energy: -55.010 bonds (distance) P-C4' energy: -62.184 flat angles C4'-P-C4' energy: -63.890 flat angles P-C4'-P energy: -38.167 tors. eta vs tors. theta energy: -76.308 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -976.614218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.614218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.414218 (E_RNA) where: Base-Base interactions energy: -569.571 where: short stacking energy: -252.653 Base-Backbone interact. energy: -0.364 local terms energy: -273.479004 where: bonds (distance) C4'-P energy: -58.947 bonds (distance) P-C4' energy: -52.650 flat angles C4'-P-C4' energy: -56.047 flat angles P-C4'-P energy: -42.535 tors. eta vs tors. theta energy: -63.299 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -962.981982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.981982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.981982 (E_RNA) where: Base-Base interactions energy: -553.315 where: short stacking energy: -243.030 Base-Backbone interact. energy: -0.677 local terms energy: -273.989718 where: bonds (distance) C4'-P energy: -48.592 bonds (distance) P-C4' energy: -49.834 flat angles C4'-P-C4' energy: -66.478 flat angles P-C4'-P energy: -38.499 tors. eta vs tors. theta energy: -70.586 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -919.331576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.331576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.331576 (E_RNA) where: Base-Base interactions energy: -523.089 where: short stacking energy: -215.789 Base-Backbone interact. energy: -0.994 local terms energy: -260.248941 where: bonds (distance) C4'-P energy: -52.353 bonds (distance) P-C4' energy: -43.960 flat angles C4'-P-C4' energy: -57.880 flat angles P-C4'-P energy: -45.841 tors. eta vs tors. theta energy: -60.215 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -882.729336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.729336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.529336 (E_RNA) where: Base-Base interactions energy: -494.036 where: short stacking energy: -215.683 Base-Backbone interact. energy: -1.057 local terms energy: -254.436547 where: bonds (distance) C4'-P energy: -47.010 bonds (distance) P-C4' energy: -58.633 flat angles C4'-P-C4' energy: -55.249 flat angles P-C4'-P energy: -35.071 tors. eta vs tors. theta energy: -58.473 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -853.807736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.807736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.607736 (E_RNA) where: Base-Base interactions energy: -483.252 where: short stacking energy: -208.624 Base-Backbone interact. energy: -1.132 local terms energy: -236.224257 where: bonds (distance) C4'-P energy: -48.767 bonds (distance) P-C4' energy: -51.625 flat angles C4'-P-C4' energy: -49.529 flat angles P-C4'-P energy: -24.620 tors. eta vs tors. theta energy: -61.683 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -803.671162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.671162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.871162 (E_RNA) where: Base-Base interactions energy: -441.115 where: short stacking energy: -171.268 Base-Backbone interact. energy: -0.614 local terms energy: -225.142320 where: bonds (distance) C4'-P energy: -46.782 bonds (distance) P-C4' energy: -43.899 flat angles C4'-P-C4' energy: -57.892 flat angles P-C4'-P energy: -26.566 tors. eta vs tors. theta energy: -50.003 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -769.570952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.570952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.570952 (E_RNA) where: Base-Base interactions energy: -428.414 where: short stacking energy: -183.087 Base-Backbone interact. energy: -0.763 local terms energy: -205.394586 where: bonds (distance) C4'-P energy: -32.418 bonds (distance) P-C4' energy: -54.812 flat angles C4'-P-C4' energy: -42.125 flat angles P-C4'-P energy: -32.232 tors. eta vs tors. theta energy: -43.807 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -749.754188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.754188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.354188 (E_RNA) where: Base-Base interactions energy: -371.597 where: short stacking energy: -155.376 Base-Backbone interact. energy: -0.562 local terms energy: -246.195256 where: bonds (distance) C4'-P energy: -53.893 bonds (distance) P-C4' energy: -57.821 flat angles C4'-P-C4' energy: -59.532 flat angles P-C4'-P energy: -36.193 tors. eta vs tors. theta energy: -38.756 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -1065.271621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.271621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.271621 (E_RNA) where: Base-Base interactions energy: -633.214 where: short stacking energy: -255.575 Base-Backbone interact. energy: -0.554 local terms energy: -296.503905 where: bonds (distance) C4'-P energy: -54.305 bonds (distance) P-C4' energy: -57.340 flat angles C4'-P-C4' energy: -65.363 flat angles P-C4'-P energy: -45.810 tors. eta vs tors. theta energy: -73.686 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -1064.865202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.865202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.065202 (E_RNA) where: Base-Base interactions energy: -642.046 where: short stacking energy: -252.412 Base-Backbone interact. energy: -0.632 local terms energy: -285.387295 where: bonds (distance) C4'-P energy: -52.135 bonds (distance) P-C4' energy: -60.006 flat angles C4'-P-C4' energy: -66.669 flat angles P-C4'-P energy: -37.992 tors. eta vs tors. theta energy: -68.585 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -983.856198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.856198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.056198 (E_RNA) where: Base-Base interactions energy: -577.960 where: short stacking energy: -251.628 Base-Backbone interact. energy: -0.372 local terms energy: -268.723865 where: bonds (distance) C4'-P energy: -51.321 bonds (distance) P-C4' energy: -48.044 flat angles C4'-P-C4' energy: -56.479 flat angles P-C4'-P energy: -38.567 tors. eta vs tors. theta energy: -74.314 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -948.086468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.086468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.686468 (E_RNA) where: Base-Base interactions energy: -555.429 where: short stacking energy: -242.294 Base-Backbone interact. energy: -0.135 local terms energy: -261.121851 where: bonds (distance) C4'-P energy: -51.850 bonds (distance) P-C4' energy: -47.797 flat angles C4'-P-C4' energy: -61.531 flat angles P-C4'-P energy: -33.007 tors. eta vs tors. theta energy: -66.938 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -915.400242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.400242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.400242 (E_RNA) where: Base-Base interactions energy: -537.473 where: short stacking energy: -226.556 Base-Backbone interact. energy: -1.500 local terms energy: -241.427196 where: bonds (distance) C4'-P energy: -44.377 bonds (distance) P-C4' energy: -52.336 flat angles C4'-P-C4' energy: -50.932 flat angles P-C4'-P energy: -34.101 tors. eta vs tors. theta energy: -59.683 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -895.923537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.923537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.123537 (E_RNA) where: Base-Base interactions energy: -494.454 where: short stacking energy: -222.400 Base-Backbone interact. energy: 1.497 local terms energy: -266.166024 where: bonds (distance) C4'-P energy: -54.237 bonds (distance) P-C4' energy: -52.769 flat angles C4'-P-C4' energy: -54.379 flat angles P-C4'-P energy: -45.636 tors. eta vs tors. theta energy: -59.145 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -842.269534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.269534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.269534 (E_RNA) where: Base-Base interactions energy: -458.657 where: short stacking energy: -207.108 Base-Backbone interact. energy: 0.064 local terms energy: -248.676754 where: bonds (distance) C4'-P energy: -52.584 bonds (distance) P-C4' energy: -54.078 flat angles C4'-P-C4' energy: -53.865 flat angles P-C4'-P energy: -34.353 tors. eta vs tors. theta energy: -53.797 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -766.284858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.284858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.084858 (E_RNA) where: Base-Base interactions energy: -403.589 where: short stacking energy: -179.660 Base-Backbone interact. energy: -0.034 local terms energy: -229.462474 where: bonds (distance) C4'-P energy: -46.238 bonds (distance) P-C4' energy: -53.967 flat angles C4'-P-C4' energy: -38.401 flat angles P-C4'-P energy: -34.229 tors. eta vs tors. theta energy: -56.627 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -794.893445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.893445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.893445 (E_RNA) where: Base-Base interactions energy: -454.489 where: short stacking energy: -181.443 Base-Backbone interact. energy: 2.517 local terms energy: -216.921302 where: bonds (distance) C4'-P energy: -43.327 bonds (distance) P-C4' energy: -48.184 flat angles C4'-P-C4' energy: -50.669 flat angles P-C4'-P energy: -30.288 tors. eta vs tors. theta energy: -44.453 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -724.329879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.329879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.529879 (E_RNA) where: Base-Base interactions energy: -393.879 where: short stacking energy: -173.554 Base-Backbone interact. energy: -0.539 local terms energy: -193.110991 where: bonds (distance) C4'-P energy: -37.959 bonds (distance) P-C4' energy: -42.753 flat angles C4'-P-C4' energy: -43.484 flat angles P-C4'-P energy: -26.774 tors. eta vs tors. theta energy: -42.141 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -1087.031631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.031631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.231631 (E_RNA) where: Base-Base interactions energy: -655.563 where: short stacking energy: -254.596 Base-Backbone interact. energy: 1.416 local terms energy: -296.085295 where: bonds (distance) C4'-P energy: -60.989 bonds (distance) P-C4' energy: -61.971 flat angles C4'-P-C4' energy: -54.893 flat angles P-C4'-P energy: -42.158 tors. eta vs tors. theta energy: -76.074 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -1066.501040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.501040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.501040 (E_RNA) where: Base-Base interactions energy: -649.091 where: short stacking energy: -267.449 Base-Backbone interact. energy: -0.363 local terms energy: -282.047102 where: bonds (distance) C4'-P energy: -51.036 bonds (distance) P-C4' energy: -56.294 flat angles C4'-P-C4' energy: -61.119 flat angles P-C4'-P energy: -41.069 tors. eta vs tors. theta energy: -72.529 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -986.284941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.284941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.284941 (E_RNA) where: Base-Base interactions energy: -586.592 where: short stacking energy: -262.863 Base-Backbone interact. energy: -0.892 local terms energy: -263.800168 where: bonds (distance) C4'-P energy: -47.933 bonds (distance) P-C4' energy: -53.569 flat angles C4'-P-C4' energy: -61.555 flat angles P-C4'-P energy: -40.805 tors. eta vs tors. theta energy: -59.938 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -936.733017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.733017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.333017 (E_RNA) where: Base-Base interactions energy: -534.625 where: short stacking energy: -226.947 Base-Backbone interact. energy: -0.086 local terms energy: -270.622056 where: bonds (distance) C4'-P energy: -52.401 bonds (distance) P-C4' energy: -62.451 flat angles C4'-P-C4' energy: -53.184 flat angles P-C4'-P energy: -35.801 tors. eta vs tors. theta energy: -66.785 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -942.837419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.837419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.837419 (E_RNA) where: Base-Base interactions energy: -553.517 where: short stacking energy: -236.201 Base-Backbone interact. energy: -1.185 local terms energy: -253.135226 where: bonds (distance) C4'-P energy: -46.138 bonds (distance) P-C4' energy: -50.588 flat angles C4'-P-C4' energy: -52.378 flat angles P-C4'-P energy: -37.428 tors. eta vs tors. theta energy: -66.602 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -881.476963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.476963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.476963 (E_RNA) where: Base-Base interactions energy: -490.475 where: short stacking energy: -217.791 Base-Backbone interact. energy: -1.276 local terms energy: -254.726330 where: bonds (distance) C4'-P energy: -52.128 bonds (distance) P-C4' energy: -55.116 flat angles C4'-P-C4' energy: -57.983 flat angles P-C4'-P energy: -24.109 tors. eta vs tors. theta energy: -65.390 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -841.420318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.420318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.220318 (E_RNA) where: Base-Base interactions energy: -453.150 where: short stacking energy: -202.941 Base-Backbone interact. energy: -0.676 local terms energy: -254.394544 where: bonds (distance) C4'-P energy: -57.217 bonds (distance) P-C4' energy: -48.387 flat angles C4'-P-C4' energy: -55.462 flat angles P-C4'-P energy: -39.114 tors. eta vs tors. theta energy: -54.214 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -775.617167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.617167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.417167 (E_RNA) where: Base-Base interactions energy: -418.504 where: short stacking energy: -184.963 Base-Backbone interact. energy: -0.412 local terms energy: -223.501647 where: bonds (distance) C4'-P energy: -52.083 bonds (distance) P-C4' energy: -49.262 flat angles C4'-P-C4' energy: -44.402 flat angles P-C4'-P energy: -27.130 tors. eta vs tors. theta energy: -50.624 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -768.858159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.858159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.058159 (E_RNA) where: Base-Base interactions energy: -431.294 where: short stacking energy: -175.261 Base-Backbone interact. energy: -1.091 local terms energy: -208.672776 where: bonds (distance) C4'-P energy: -38.891 bonds (distance) P-C4' energy: -50.075 flat angles C4'-P-C4' energy: -44.342 flat angles P-C4'-P energy: -29.055 tors. eta vs tors. theta energy: -46.310 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -719.977855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.977855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.577855 (E_RNA) where: Base-Base interactions energy: -390.047 where: short stacking energy: -161.649 Base-Backbone interact. energy: -0.847 local terms energy: -197.684263 where: bonds (distance) C4'-P energy: -48.290 bonds (distance) P-C4' energy: -44.606 flat angles C4'-P-C4' energy: -48.046 flat angles P-C4'-P energy: -32.169 tors. eta vs tors. theta energy: -24.573 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -1089.578732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.578732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.778732 (E_RNA) where: Base-Base interactions energy: -646.435 where: short stacking energy: -259.397 Base-Backbone interact. energy: 2.175 local terms energy: -308.518603 where: bonds (distance) C4'-P energy: -64.524 bonds (distance) P-C4' energy: -58.796 flat angles C4'-P-C4' energy: -61.085 flat angles P-C4'-P energy: -47.403 tors. eta vs tors. theta energy: -76.712 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -1071.289140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.289140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.289140 (E_RNA) where: Base-Base interactions energy: -656.201 where: short stacking energy: -276.167 Base-Backbone interact. energy: -0.183 local terms energy: -279.904785 where: bonds (distance) C4'-P energy: -48.061 bonds (distance) P-C4' energy: -53.410 flat angles C4'-P-C4' energy: -60.466 flat angles P-C4'-P energy: -35.584 tors. eta vs tors. theta energy: -82.383 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -1029.261221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.261221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.061221 (E_RNA) where: Base-Base interactions energy: -610.480 where: short stacking energy: -268.388 Base-Backbone interact. energy: -2.642 local terms energy: -282.939640 where: bonds (distance) C4'-P energy: -50.704 bonds (distance) P-C4' energy: -48.579 flat angles C4'-P-C4' energy: -57.294 flat angles P-C4'-P energy: -48.114 tors. eta vs tors. theta energy: -78.248 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -958.668027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.668027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.468027 (E_RNA) where: Base-Base interactions energy: -545.125 where: short stacking energy: -241.197 Base-Backbone interact. energy: 0.363 local terms energy: -280.705463 where: bonds (distance) C4'-P energy: -52.919 bonds (distance) P-C4' energy: -50.565 flat angles C4'-P-C4' energy: -63.239 flat angles P-C4'-P energy: -40.592 tors. eta vs tors. theta energy: -73.389 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -928.148659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.148659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.148659 (E_RNA) where: Base-Base interactions energy: -538.718 where: short stacking energy: -242.608 Base-Backbone interact. energy: -0.627 local terms energy: -253.802965 where: bonds (distance) C4'-P energy: -47.548 bonds (distance) P-C4' energy: -49.772 flat angles C4'-P-C4' energy: -53.541 flat angles P-C4'-P energy: -37.228 tors. eta vs tors. theta energy: -65.714 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -873.254039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.254039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.054039 (E_RNA) where: Base-Base interactions energy: -501.150 where: short stacking energy: -222.809 Base-Backbone interact. energy: -0.594 local terms energy: -238.310236 where: bonds (distance) C4'-P energy: -44.257 bonds (distance) P-C4' energy: -55.726 flat angles C4'-P-C4' energy: -45.214 flat angles P-C4'-P energy: -32.629 tors. eta vs tors. theta energy: -60.484 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -842.858321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.858321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.058321 (E_RNA) where: Base-Base interactions energy: -467.012 where: short stacking energy: -208.833 Base-Backbone interact. energy: -1.350 local terms energy: -246.696617 where: bonds (distance) C4'-P energy: -44.871 bonds (distance) P-C4' energy: -42.565 flat angles C4'-P-C4' energy: -57.393 flat angles P-C4'-P energy: -40.872 tors. eta vs tors. theta energy: -60.996 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -801.489975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.489975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.489975 (E_RNA) where: Base-Base interactions energy: -436.439 where: short stacking energy: -191.649 Base-Backbone interact. energy: -0.471 local terms energy: -229.580011 where: bonds (distance) C4'-P energy: -47.303 bonds (distance) P-C4' energy: -49.743 flat angles C4'-P-C4' energy: -49.779 flat angles P-C4'-P energy: -33.022 tors. eta vs tors. theta energy: -49.734 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -748.141663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.141663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.141663 (E_RNA) where: Base-Base interactions energy: -411.680 where: short stacking energy: -168.329 Base-Backbone interact. energy: 1.083 local terms energy: -211.544083 where: bonds (distance) C4'-P energy: -44.382 bonds (distance) P-C4' energy: -51.255 flat angles C4'-P-C4' energy: -46.962 flat angles P-C4'-P energy: -32.570 tors. eta vs tors. theta energy: -36.375 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -748.470164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.470164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.070164 (E_RNA) where: Base-Base interactions energy: -398.593 where: short stacking energy: -168.436 Base-Backbone interact. energy: -0.461 local terms energy: -218.016348 where: bonds (distance) C4'-P energy: -51.650 bonds (distance) P-C4' energy: -42.377 flat angles C4'-P-C4' energy: -46.579 flat angles P-C4'-P energy: -32.175 tors. eta vs tors. theta energy: -45.235 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -1078.502683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.502683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.502683 (E_RNA) where: Base-Base interactions energy: -663.329 where: short stacking energy: -262.595 Base-Backbone interact. energy: -0.984 local terms energy: -279.189342 where: bonds (distance) C4'-P energy: -49.550 bonds (distance) P-C4' energy: -54.359 flat angles C4'-P-C4' energy: -61.519 flat angles P-C4'-P energy: -37.371 tors. eta vs tors. theta energy: -76.391 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -1067.926942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.926942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.926942 (E_RNA) where: Base-Base interactions energy: -631.920 where: short stacking energy: -271.245 Base-Backbone interact. energy: -0.702 local terms energy: -300.304383 where: bonds (distance) C4'-P energy: -53.322 bonds (distance) P-C4' energy: -53.746 flat angles C4'-P-C4' energy: -70.331 flat angles P-C4'-P energy: -42.440 tors. eta vs tors. theta energy: -80.464 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -989.857232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.857232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.057232 (E_RNA) where: Base-Base interactions energy: -573.709 where: short stacking energy: -244.852 Base-Backbone interact. energy: -0.994 local terms energy: -278.354117 where: bonds (distance) C4'-P energy: -45.203 bonds (distance) P-C4' energy: -65.160 flat angles C4'-P-C4' energy: -52.787 flat angles P-C4'-P energy: -47.858 tors. eta vs tors. theta energy: -67.346 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -988.765661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.765661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.765661 (E_RNA) where: Base-Base interactions energy: -572.718 where: short stacking energy: -250.609 Base-Backbone interact. energy: -0.385 local terms energy: -280.663052 where: bonds (distance) C4'-P energy: -56.543 bonds (distance) P-C4' energy: -49.420 flat angles C4'-P-C4' energy: -66.710 flat angles P-C4'-P energy: -31.560 tors. eta vs tors. theta energy: -76.430 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -942.245587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.245587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.445587 (E_RNA) where: Base-Base interactions energy: -530.946 where: short stacking energy: -236.424 Base-Backbone interact. energy: -0.183 local terms energy: -274.316501 where: bonds (distance) C4'-P energy: -51.868 bonds (distance) P-C4' energy: -44.694 flat angles C4'-P-C4' energy: -57.024 flat angles P-C4'-P energy: -44.230 tors. eta vs tors. theta energy: -76.501 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -885.879801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.879801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.879801 (E_RNA) where: Base-Base interactions energy: -490.259 where: short stacking energy: -208.947 Base-Backbone interact. energy: 1.174 local terms energy: -261.794874 where: bonds (distance) C4'-P energy: -53.002 bonds (distance) P-C4' energy: -45.415 flat angles C4'-P-C4' energy: -59.429 flat angles P-C4'-P energy: -43.517 tors. eta vs tors. theta energy: -60.432 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -830.475756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.475756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.675756 (E_RNA) where: Base-Base interactions energy: -459.295 where: short stacking energy: -198.533 Base-Backbone interact. energy: 2.401 local terms energy: -236.781140 where: bonds (distance) C4'-P energy: -48.457 bonds (distance) P-C4' energy: -47.118 flat angles C4'-P-C4' energy: -57.611 flat angles P-C4'-P energy: -30.761 tors. eta vs tors. theta energy: -52.833 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -770.552225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.552225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.352225 (E_RNA) where: Base-Base interactions energy: -407.809 where: short stacking energy: -167.397 Base-Backbone interact. energy: -1.130 local terms energy: -228.413218 where: bonds (distance) C4'-P energy: -44.704 bonds (distance) P-C4' energy: -60.378 flat angles C4'-P-C4' energy: -50.977 flat angles P-C4'-P energy: -28.727 tors. eta vs tors. theta energy: -43.627 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -776.270502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.270502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.070502 (E_RNA) where: Base-Base interactions energy: -435.312 where: short stacking energy: -186.082 Base-Backbone interact. energy: 0.413 local terms energy: -208.171101 where: bonds (distance) C4'-P energy: -35.062 bonds (distance) P-C4' energy: -47.493 flat angles C4'-P-C4' energy: -52.459 flat angles P-C4'-P energy: -28.140 tors. eta vs tors. theta energy: -45.017 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -755.947518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.947518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.547518 (E_RNA) where: Base-Base interactions energy: -396.764 where: short stacking energy: -172.864 Base-Backbone interact. energy: -1.378 local terms energy: -226.405173 where: bonds (distance) C4'-P energy: -37.858 bonds (distance) P-C4' energy: -48.486 flat angles C4'-P-C4' energy: -46.643 flat angles P-C4'-P energy: -42.524 tors. eta vs tors. theta energy: -50.893 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -1087.854426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.854426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.054426 (E_RNA) where: Base-Base interactions energy: -644.191 where: short stacking energy: -254.738 Base-Backbone interact. energy: -1.409 local terms energy: -305.455004 where: bonds (distance) C4'-P energy: -55.981 bonds (distance) P-C4' energy: -60.580 flat angles C4'-P-C4' energy: -64.916 flat angles P-C4'-P energy: -39.884 tors. eta vs tors. theta energy: -84.093 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -1087.119059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.119059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.319059 (E_RNA) where: Base-Base interactions energy: -658.330 where: short stacking energy: -281.501 Base-Backbone interact. energy: 0.230 local terms energy: -292.219709 where: bonds (distance) C4'-P energy: -52.957 bonds (distance) P-C4' energy: -54.835 flat angles C4'-P-C4' energy: -61.196 flat angles P-C4'-P energy: -41.812 tors. eta vs tors. theta energy: -81.421 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -986.954564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.954564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.954564 (E_RNA) where: Base-Base interactions energy: -579.159 where: short stacking energy: -234.709 Base-Backbone interact. energy: 0.653 local terms energy: -273.448073 where: bonds (distance) C4'-P energy: -45.152 bonds (distance) P-C4' energy: -54.413 flat angles C4'-P-C4' energy: -63.987 flat angles P-C4'-P energy: -38.613 tors. eta vs tors. theta energy: -71.283 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -1018.074961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.074961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.074961 (E_RNA) where: Base-Base interactions energy: -597.752 where: short stacking energy: -255.226 Base-Backbone interact. energy: -2.558 local terms energy: -282.764935 where: bonds (distance) C4'-P energy: -58.487 bonds (distance) P-C4' energy: -40.487 flat angles C4'-P-C4' energy: -62.953 flat angles P-C4'-P energy: -42.084 tors. eta vs tors. theta energy: -78.753 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -930.342883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.342883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.542883 (E_RNA) where: Base-Base interactions energy: -539.849 where: short stacking energy: -214.966 Base-Backbone interact. energy: -1.653 local terms energy: -252.039939 where: bonds (distance) C4'-P energy: -48.626 bonds (distance) P-C4' energy: -48.552 flat angles C4'-P-C4' energy: -53.614 flat angles P-C4'-P energy: -39.590 tors. eta vs tors. theta energy: -61.658 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -869.489135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.489135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.289135 (E_RNA) where: Base-Base interactions energy: -484.466 where: short stacking energy: -207.967 Base-Backbone interact. energy: -1.106 local terms energy: -250.716215 where: bonds (distance) C4'-P energy: -46.565 bonds (distance) P-C4' energy: -60.595 flat angles C4'-P-C4' energy: -48.303 flat angles P-C4'-P energy: -42.042 tors. eta vs tors. theta energy: -53.211 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -834.907516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.907516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.907516 (E_RNA) where: Base-Base interactions energy: -471.471 where: short stacking energy: -200.976 Base-Backbone interact. energy: -1.401 local terms energy: -227.035029 where: bonds (distance) C4'-P energy: -32.803 bonds (distance) P-C4' energy: -52.194 flat angles C4'-P-C4' energy: -55.369 flat angles P-C4'-P energy: -26.506 tors. eta vs tors. theta energy: -60.163 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -784.663580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.663580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.463580 (E_RNA) where: Base-Base interactions energy: -423.755 where: short stacking energy: -184.955 Base-Backbone interact. energy: -1.367 local terms energy: -226.341253 where: bonds (distance) C4'-P energy: -47.974 bonds (distance) P-C4' energy: -49.124 flat angles C4'-P-C4' energy: -50.855 flat angles P-C4'-P energy: -39.340 tors. eta vs tors. theta energy: -39.049 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -737.563042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.563042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.763042 (E_RNA) where: Base-Base interactions energy: -403.884 where: short stacking energy: -165.170 Base-Backbone interact. energy: 6.398 local terms energy: -212.277254 where: bonds (distance) C4'-P energy: -46.176 bonds (distance) P-C4' energy: -44.161 flat angles C4'-P-C4' energy: -51.554 flat angles P-C4'-P energy: -35.471 tors. eta vs tors. theta energy: -34.916 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -734.051375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.051375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.451375 (E_RNA) where: Base-Base interactions energy: -397.546 where: short stacking energy: -159.978 Base-Backbone interact. energy: -0.359 local terms energy: -206.546502 where: bonds (distance) C4'-P energy: -31.294 bonds (distance) P-C4' energy: -54.268 flat angles C4'-P-C4' energy: -49.368 flat angles P-C4'-P energy: -36.069 tors. eta vs tors. theta energy: -35.546 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -1085.356579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.356579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.556579 (E_RNA) where: Base-Base interactions energy: -633.407 where: short stacking energy: -258.075 Base-Backbone interact. energy: -2.663 local terms energy: -312.486720 where: bonds (distance) C4'-P energy: -52.514 bonds (distance) P-C4' energy: -64.443 flat angles C4'-P-C4' energy: -67.135 flat angles P-C4'-P energy: -45.697 tors. eta vs tors. theta energy: -82.698 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -1034.759673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.759673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.759673 (E_RNA) where: Base-Base interactions energy: -616.380 where: short stacking energy: -262.560 Base-Backbone interact. energy: -1.627 local terms energy: -281.752316 where: bonds (distance) C4'-P energy: -52.148 bonds (distance) P-C4' energy: -49.485 flat angles C4'-P-C4' energy: -57.490 flat angles P-C4'-P energy: -45.338 tors. eta vs tors. theta energy: -77.291 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -1014.460874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.460874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.460874 (E_RNA) where: Base-Base interactions energy: -607.152 where: short stacking energy: -243.895 Base-Backbone interact. energy: -0.887 local terms energy: -271.422216 where: bonds (distance) C4'-P energy: -54.787 bonds (distance) P-C4' energy: -58.000 flat angles C4'-P-C4' energy: -56.577 flat angles P-C4'-P energy: -34.941 tors. eta vs tors. theta energy: -67.118 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -1016.818774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.818774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.818774 (E_RNA) where: Base-Base interactions energy: -603.389 where: short stacking energy: -256.962 Base-Backbone interact. energy: 0.119 local terms energy: -278.548913 where: bonds (distance) C4'-P energy: -41.368 bonds (distance) P-C4' energy: -55.908 flat angles C4'-P-C4' energy: -62.031 flat angles P-C4'-P energy: -43.292 tors. eta vs tors. theta energy: -75.951 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -909.086889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.086889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.286889 (E_RNA) where: Base-Base interactions energy: -520.323 where: short stacking energy: -218.833 Base-Backbone interact. energy: -0.204 local terms energy: -251.759976 where: bonds (distance) C4'-P energy: -56.045 bonds (distance) P-C4' energy: -44.177 flat angles C4'-P-C4' energy: -57.856 flat angles P-C4'-P energy: -30.671 tors. eta vs tors. theta energy: -63.010 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -882.871904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.871904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.871904 (E_RNA) where: Base-Base interactions energy: -491.348 where: short stacking energy: -230.197 Base-Backbone interact. energy: 0.485 local terms energy: -257.008829 where: bonds (distance) C4'-P energy: -51.068 bonds (distance) P-C4' energy: -53.645 flat angles C4'-P-C4' energy: -53.175 flat angles P-C4'-P energy: -43.218 tors. eta vs tors. theta energy: -55.903 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -846.827983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.827983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.627983 (E_RNA) where: Base-Base interactions energy: -475.396 where: short stacking energy: -196.960 Base-Backbone interact. energy: -1.231 local terms energy: -237.000907 where: bonds (distance) C4'-P energy: -32.361 bonds (distance) P-C4' energy: -49.715 flat angles C4'-P-C4' energy: -64.142 flat angles P-C4'-P energy: -38.538 tors. eta vs tors. theta energy: -52.245 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -784.575714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.575714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.575714 (E_RNA) where: Base-Base interactions energy: -422.348 where: short stacking energy: -182.304 Base-Backbone interact. energy: -1.846 local terms energy: -225.381530 where: bonds (distance) C4'-P energy: -51.241 bonds (distance) P-C4' energy: -41.555 flat angles C4'-P-C4' energy: -49.061 flat angles P-C4'-P energy: -35.237 tors. eta vs tors. theta energy: -48.287 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -751.201672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.201672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.601672 (E_RNA) where: Base-Base interactions energy: -419.473 where: short stacking energy: -174.210 Base-Backbone interact. energy: -1.429 local terms energy: -200.698867 where: bonds (distance) C4'-P energy: -43.034 bonds (distance) P-C4' energy: -39.672 flat angles C4'-P-C4' energy: -43.890 flat angles P-C4'-P energy: -26.747 tors. eta vs tors. theta energy: -47.355 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -707.039389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.039389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.639389 (E_RNA) where: Base-Base interactions energy: -410.180 where: short stacking energy: -154.441 Base-Backbone interact. energy: 2.475 local terms energy: -167.933705 where: bonds (distance) C4'-P energy: -27.080 bonds (distance) P-C4' energy: -43.551 flat angles C4'-P-C4' energy: -45.404 flat angles P-C4'-P energy: -18.624 tors. eta vs tors. theta energy: -33.274 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -1093.804301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.804301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.004301 (E_RNA) where: Base-Base interactions energy: -654.644 where: short stacking energy: -280.161 Base-Backbone interact. energy: -0.343 local terms energy: -302.017775 where: bonds (distance) C4'-P energy: -56.303 bonds (distance) P-C4' energy: -59.596 flat angles C4'-P-C4' energy: -61.461 flat angles P-C4'-P energy: -42.907 tors. eta vs tors. theta energy: -81.752 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -1040.523751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.523751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.523751 (E_RNA) where: Base-Base interactions energy: -616.267 where: short stacking energy: -252.141 Base-Backbone interact. energy: -3.462 local terms energy: -285.794664 where: bonds (distance) C4'-P energy: -55.202 bonds (distance) P-C4' energy: -59.261 flat angles C4'-P-C4' energy: -56.299 flat angles P-C4'-P energy: -43.001 tors. eta vs tors. theta energy: -72.032 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -1012.012980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.012980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.012980 (E_RNA) where: Base-Base interactions energy: -586.947 where: short stacking energy: -266.252 Base-Backbone interact. energy: -0.582 local terms energy: -289.484067 where: bonds (distance) C4'-P energy: -52.600 bonds (distance) P-C4' energy: -52.093 flat angles C4'-P-C4' energy: -64.943 flat angles P-C4'-P energy: -42.248 tors. eta vs tors. theta energy: -77.600 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -979.055213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.055213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.855213 (E_RNA) where: Base-Base interactions energy: -565.153 where: short stacking energy: -235.656 Base-Backbone interact. energy: -1.792 local terms energy: -278.910787 where: bonds (distance) C4'-P energy: -54.932 bonds (distance) P-C4' energy: -52.174 flat angles C4'-P-C4' energy: -64.683 flat angles P-C4'-P energy: -40.314 tors. eta vs tors. theta energy: -66.808 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -925.650237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.650237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.850237 (E_RNA) where: Base-Base interactions energy: -528.718 where: short stacking energy: -235.342 Base-Backbone interact. energy: 0.544 local terms energy: -260.676091 where: bonds (distance) C4'-P energy: -47.109 bonds (distance) P-C4' energy: -56.168 flat angles C4'-P-C4' energy: -59.289 flat angles P-C4'-P energy: -35.008 tors. eta vs tors. theta energy: -63.103 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -892.688117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.688117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.888117 (E_RNA) where: Base-Base interactions energy: -504.657 where: short stacking energy: -224.865 Base-Backbone interact. energy: 1.401 local terms energy: -252.632158 where: bonds (distance) C4'-P energy: -51.720 bonds (distance) P-C4' energy: -44.816 flat angles C4'-P-C4' energy: -53.011 flat angles P-C4'-P energy: -41.910 tors. eta vs tors. theta energy: -61.175 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -832.004599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.004599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.204599 (E_RNA) where: Base-Base interactions energy: -465.502 where: short stacking energy: -203.809 Base-Backbone interact. energy: -0.046 local terms energy: -229.656501 where: bonds (distance) C4'-P energy: -41.124 bonds (distance) P-C4' energy: -55.927 flat angles C4'-P-C4' energy: -51.288 flat angles P-C4'-P energy: -28.506 tors. eta vs tors. theta energy: -52.812 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -780.095840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.095840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.695840 (E_RNA) where: Base-Base interactions energy: -432.841 where: short stacking energy: -192.939 Base-Backbone interact. energy: -0.348 local terms energy: -215.507431 where: bonds (distance) C4'-P energy: -45.495 bonds (distance) P-C4' energy: -47.350 flat angles C4'-P-C4' energy: -47.144 flat angles P-C4'-P energy: -27.626 tors. eta vs tors. theta energy: -47.892 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -759.200556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.200556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.200556 (E_RNA) where: Base-Base interactions energy: -417.072 where: short stacking energy: -168.657 Base-Backbone interact. energy: 3.144 local terms energy: -210.272167 where: bonds (distance) C4'-P energy: -43.742 bonds (distance) P-C4' energy: -50.117 flat angles C4'-P-C4' energy: -54.868 flat angles P-C4'-P energy: -36.214 tors. eta vs tors. theta energy: -25.331 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -711.240310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.240310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.440310 (E_RNA) where: Base-Base interactions energy: -398.930 where: short stacking energy: -167.187 Base-Backbone interact. energy: 4.943 local terms energy: -189.453870 where: bonds (distance) C4'-P energy: -40.765 bonds (distance) P-C4' energy: -39.893 flat angles C4'-P-C4' energy: -40.975 flat angles P-C4'-P energy: -26.045 tors. eta vs tors. theta energy: -41.775 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -1058.831566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.831566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.031566 (E_RNA) where: Base-Base interactions energy: -624.238 where: short stacking energy: -247.772 Base-Backbone interact. energy: -1.628 local terms energy: -296.165631 where: bonds (distance) C4'-P energy: -50.549 bonds (distance) P-C4' energy: -62.507 flat angles C4'-P-C4' energy: -60.685 flat angles P-C4'-P energy: -47.435 tors. eta vs tors. theta energy: -74.989 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -1073.220878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.220878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.020878 (E_RNA) where: Base-Base interactions energy: -648.487 where: short stacking energy: -261.358 Base-Backbone interact. energy: -3.606 local terms energy: -287.927155 where: bonds (distance) C4'-P energy: -59.745 bonds (distance) P-C4' energy: -60.640 flat angles C4'-P-C4' energy: -64.133 flat angles P-C4'-P energy: -34.893 tors. eta vs tors. theta energy: -68.515 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -992.732727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.732727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.532727 (E_RNA) where: Base-Base interactions energy: -582.096 where: short stacking energy: -238.967 Base-Backbone interact. energy: -0.353 local terms energy: -277.084037 where: bonds (distance) C4'-P energy: -51.063 bonds (distance) P-C4' energy: -55.953 flat angles C4'-P-C4' energy: -57.093 flat angles P-C4'-P energy: -40.181 tors. eta vs tors. theta energy: -72.794 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -1002.455916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.455916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.055916 (E_RNA) where: Base-Base interactions energy: -605.007 where: short stacking energy: -235.079 Base-Backbone interact. energy: -0.357 local terms energy: -265.691837 where: bonds (distance) C4'-P energy: -54.609 bonds (distance) P-C4' energy: -49.340 flat angles C4'-P-C4' energy: -55.832 flat angles P-C4'-P energy: -40.285 tors. eta vs tors. theta energy: -65.626 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -939.282936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.282936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.282936 (E_RNA) where: Base-Base interactions energy: -522.649 where: short stacking energy: -228.372 Base-Backbone interact. energy: -0.817 local terms energy: -280.817343 where: bonds (distance) C4'-P energy: -54.527 bonds (distance) P-C4' energy: -53.459 flat angles C4'-P-C4' energy: -59.784 flat angles P-C4'-P energy: -41.482 tors. eta vs tors. theta energy: -71.566 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -861.024766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.024766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.024766 (E_RNA) where: Base-Base interactions energy: -477.937 where: short stacking energy: -214.015 Base-Backbone interact. energy: 2.343 local terms energy: -250.430528 where: bonds (distance) C4'-P energy: -55.328 bonds (distance) P-C4' energy: -52.117 flat angles C4'-P-C4' energy: -59.246 flat angles P-C4'-P energy: -26.966 tors. eta vs tors. theta energy: -56.775 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -845.880925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.880925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.680925 (E_RNA) where: Base-Base interactions energy: -456.196 where: short stacking energy: -193.453 Base-Backbone interact. energy: 0.031 local terms energy: -256.515563 where: bonds (distance) C4'-P energy: -48.952 bonds (distance) P-C4' energy: -53.278 flat angles C4'-P-C4' energy: -55.476 flat angles P-C4'-P energy: -40.727 tors. eta vs tors. theta energy: -58.082 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -767.865302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.865302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.865302 (E_RNA) where: Base-Base interactions energy: -412.296 where: short stacking energy: -188.963 Base-Backbone interact. energy: -1.289 local terms energy: -219.279681 where: bonds (distance) C4'-P energy: -33.359 bonds (distance) P-C4' energy: -49.274 flat angles C4'-P-C4' energy: -55.109 flat angles P-C4'-P energy: -38.197 tors. eta vs tors. theta energy: -43.340 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -766.910635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.910635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.510635 (E_RNA) where: Base-Base interactions energy: -429.551 where: short stacking energy: -171.170 Base-Backbone interact. energy: -1.787 local terms energy: -204.173601 where: bonds (distance) C4'-P energy: -49.725 bonds (distance) P-C4' energy: -39.931 flat angles C4'-P-C4' energy: -47.451 flat angles P-C4'-P energy: -23.094 tors. eta vs tors. theta energy: -43.973 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -764.987497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.987497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.187497 (E_RNA) where: Base-Base interactions energy: -437.002 where: short stacking energy: -174.648 Base-Backbone interact. energy: -0.719 local terms energy: -199.466648 where: bonds (distance) C4'-P energy: -35.651 bonds (distance) P-C4' energy: -45.803 flat angles C4'-P-C4' energy: -49.310 flat angles P-C4'-P energy: -31.131 tors. eta vs tors. theta energy: -37.572 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -1076.633706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.633706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.633706 (E_RNA) where: Base-Base interactions energy: -657.604 where: short stacking energy: -265.589 Base-Backbone interact. energy: -0.432 local terms energy: -283.597753 where: bonds (distance) C4'-P energy: -55.128 bonds (distance) P-C4' energy: -45.165 flat angles C4'-P-C4' energy: -63.135 flat angles P-C4'-P energy: -42.102 tors. eta vs tors. theta energy: -78.068 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -1062.592607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.592607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.592607 (E_RNA) where: Base-Base interactions energy: -654.341 where: short stacking energy: -255.675 Base-Backbone interact. energy: -1.122 local terms energy: -272.129549 where: bonds (distance) C4'-P energy: -44.665 bonds (distance) P-C4' energy: -47.579 flat angles C4'-P-C4' energy: -61.997 flat angles P-C4'-P energy: -42.895 tors. eta vs tors. theta energy: -74.994 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -1002.727953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.727953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.327953 (E_RNA) where: Base-Base interactions energy: -581.313 where: short stacking energy: -244.247 Base-Backbone interact. energy: -1.088 local terms energy: -288.926832 where: bonds (distance) C4'-P energy: -53.928 bonds (distance) P-C4' energy: -58.240 flat angles C4'-P-C4' energy: -56.221 flat angles P-C4'-P energy: -44.547 tors. eta vs tors. theta energy: -75.992 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -986.927831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.927831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.927831 (E_RNA) where: Base-Base interactions energy: -590.182 where: short stacking energy: -239.837 Base-Backbone interact. energy: -0.609 local terms energy: -261.137663 where: bonds (distance) C4'-P energy: -57.784 bonds (distance) P-C4' energy: -47.907 flat angles C4'-P-C4' energy: -48.880 flat angles P-C4'-P energy: -41.344 tors. eta vs tors. theta energy: -65.223 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -906.833475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.833475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.033475 (E_RNA) where: Base-Base interactions energy: -497.889 where: short stacking energy: -212.094 Base-Backbone interact. energy: 0.489 local terms energy: -272.633529 where: bonds (distance) C4'-P energy: -58.554 bonds (distance) P-C4' energy: -54.440 flat angles C4'-P-C4' energy: -60.925 flat angles P-C4'-P energy: -45.056 tors. eta vs tors. theta energy: -53.658 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -880.857515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.857515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.657515 (E_RNA) where: Base-Base interactions energy: -499.046 where: short stacking energy: -209.315 Base-Backbone interact. energy: 1.548 local terms energy: -250.159535 where: bonds (distance) C4'-P energy: -50.886 bonds (distance) P-C4' energy: -47.061 flat angles C4'-P-C4' energy: -53.545 flat angles P-C4'-P energy: -41.849 tors. eta vs tors. theta energy: -56.819 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -818.128739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.128739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.928739 (E_RNA) where: Base-Base interactions energy: -460.049 where: short stacking energy: -195.731 Base-Backbone interact. energy: 0.573 local terms energy: -225.453192 where: bonds (distance) C4'-P energy: -52.088 bonds (distance) P-C4' energy: -42.992 flat angles C4'-P-C4' energy: -44.908 flat angles P-C4'-P energy: -32.960 tors. eta vs tors. theta energy: -52.504 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -787.947053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.947053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.547053 (E_RNA) where: Base-Base interactions energy: -454.872 where: short stacking energy: -189.607 Base-Backbone interact. energy: -1.514 local terms energy: -200.160979 where: bonds (distance) C4'-P energy: -41.786 bonds (distance) P-C4' energy: -49.466 flat angles C4'-P-C4' energy: -44.155 flat angles P-C4'-P energy: -24.745 tors. eta vs tors. theta energy: -40.009 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -747.058791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.058791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.658791 (E_RNA) where: Base-Base interactions energy: -414.505 where: short stacking energy: -170.953 Base-Backbone interact. energy: 4.518 local terms energy: -205.672116 where: bonds (distance) C4'-P energy: -43.599 bonds (distance) P-C4' energy: -41.025 flat angles C4'-P-C4' energy: -53.429 flat angles P-C4'-P energy: -33.603 tors. eta vs tors. theta energy: -34.015 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -730.642796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.642796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.642796 (E_RNA) where: Base-Base interactions energy: -383.884 where: short stacking energy: -164.342 Base-Backbone interact. energy: -0.197 local terms energy: -220.561367 where: bonds (distance) C4'-P energy: -58.129 bonds (distance) P-C4' energy: -47.066 flat angles C4'-P-C4' energy: -45.384 flat angles P-C4'-P energy: -34.758 tors. eta vs tors. theta energy: -35.223 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -1076.567114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.567114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.767114 (E_RNA) where: Base-Base interactions energy: -654.149 where: short stacking energy: -261.674 Base-Backbone interact. energy: -2.900 local terms energy: -282.717617 where: bonds (distance) C4'-P energy: -54.555 bonds (distance) P-C4' energy: -43.397 flat angles C4'-P-C4' energy: -61.069 flat angles P-C4'-P energy: -48.347 tors. eta vs tors. theta energy: -75.349 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -1068.387884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.387884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.587884 (E_RNA) where: Base-Base interactions energy: -625.157 where: short stacking energy: -261.346 Base-Backbone interact. energy: -0.862 local terms energy: -305.569603 where: bonds (distance) C4'-P energy: -59.691 bonds (distance) P-C4' energy: -51.027 flat angles C4'-P-C4' energy: -64.872 flat angles P-C4'-P energy: -46.073 tors. eta vs tors. theta energy: -83.907 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -1017.627542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.627542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.227542 (E_RNA) where: Base-Base interactions energy: -597.656 where: short stacking energy: -266.013 Base-Backbone interact. energy: -0.974 local terms energy: -287.597189 where: bonds (distance) C4'-P energy: -57.423 bonds (distance) P-C4' energy: -54.030 flat angles C4'-P-C4' energy: -55.090 flat angles P-C4'-P energy: -39.071 tors. eta vs tors. theta energy: -81.983 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -990.734666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.734666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.734666 (E_RNA) where: Base-Base interactions energy: -581.502 where: short stacking energy: -254.396 Base-Backbone interact. energy: 0.804 local terms energy: -275.036649 where: bonds (distance) C4'-P energy: -48.681 bonds (distance) P-C4' energy: -55.182 flat angles C4'-P-C4' energy: -58.158 flat angles P-C4'-P energy: -38.999 tors. eta vs tors. theta energy: -74.017 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -865.690886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.690886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.890886 (E_RNA) where: Base-Base interactions energy: -481.122 where: short stacking energy: -214.371 Base-Backbone interact. energy: -0.595 local terms energy: -247.174019 where: bonds (distance) C4'-P energy: -48.378 bonds (distance) P-C4' energy: -51.820 flat angles C4'-P-C4' energy: -57.918 flat angles P-C4'-P energy: -34.898 tors. eta vs tors. theta energy: -54.159 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -863.002823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.002823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.002823 (E_RNA) where: Base-Base interactions energy: -494.022 where: short stacking energy: -206.063 Base-Backbone interact. energy: -0.765 local terms energy: -233.215982 where: bonds (distance) C4'-P energy: -43.824 bonds (distance) P-C4' energy: -48.548 flat angles C4'-P-C4' energy: -63.626 flat angles P-C4'-P energy: -27.939 tors. eta vs tors. theta energy: -49.279 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -849.496678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.496678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.096678 (E_RNA) where: Base-Base interactions energy: -472.311 where: short stacking energy: -210.649 Base-Backbone interact. energy: 0.272 local terms energy: -246.057085 where: bonds (distance) C4'-P energy: -50.507 bonds (distance) P-C4' energy: -47.611 flat angles C4'-P-C4' energy: -55.376 flat angles P-C4'-P energy: -32.645 tors. eta vs tors. theta energy: -59.917 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -800.266554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.266554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.466554 (E_RNA) where: Base-Base interactions energy: -453.636 where: short stacking energy: -182.942 Base-Backbone interact. energy: -2.983 local terms energy: -206.848006 where: bonds (distance) C4'-P energy: -43.629 bonds (distance) P-C4' energy: -52.468 flat angles C4'-P-C4' energy: -47.618 flat angles P-C4'-P energy: -27.460 tors. eta vs tors. theta energy: -35.673 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -769.786688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.786688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.986688 (E_RNA) where: Base-Base interactions energy: -414.286 where: short stacking energy: -173.457 Base-Backbone interact. energy: 2.087 local terms energy: -229.787725 where: bonds (distance) C4'-P energy: -51.257 bonds (distance) P-C4' energy: -54.559 flat angles C4'-P-C4' energy: -51.112 flat angles P-C4'-P energy: -24.864 tors. eta vs tors. theta energy: -47.996 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -742.634041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.634041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.434041 (E_RNA) where: Base-Base interactions energy: -405.835 where: short stacking energy: -164.834 Base-Backbone interact. energy: -0.462 local terms energy: -203.136834 where: bonds (distance) C4'-P energy: -41.376 bonds (distance) P-C4' energy: -47.329 flat angles C4'-P-C4' energy: -47.800 flat angles P-C4'-P energy: -27.228 tors. eta vs tors. theta energy: -39.403 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -1088.428937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.428937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.428937 (E_RNA) where: Base-Base interactions energy: -650.913 where: short stacking energy: -261.503 Base-Backbone interact. energy: -0.904 local terms energy: -301.611444 where: bonds (distance) C4'-P energy: -61.739 bonds (distance) P-C4' energy: -62.158 flat angles C4'-P-C4' energy: -66.542 flat angles P-C4'-P energy: -30.094 tors. eta vs tors. theta energy: -81.079 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -1028.965694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.965694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.965694 (E_RNA) where: Base-Base interactions energy: -580.180 where: short stacking energy: -260.390 Base-Backbone interact. energy: -1.618 local terms energy: -312.167846 where: bonds (distance) C4'-P energy: -61.829 bonds (distance) P-C4' energy: -56.910 flat angles C4'-P-C4' energy: -66.982 flat angles P-C4'-P energy: -46.969 tors. eta vs tors. theta energy: -79.478 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -992.125322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.125322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.125322 (E_RNA) where: Base-Base interactions energy: -577.735 where: short stacking energy: -243.016 Base-Backbone interact. energy: 0.346 local terms energy: -279.736634 where: bonds (distance) C4'-P energy: -55.204 bonds (distance) P-C4' energy: -46.233 flat angles C4'-P-C4' energy: -59.874 flat angles P-C4'-P energy: -47.892 tors. eta vs tors. theta energy: -70.534 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -966.344862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.344862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.144862 (E_RNA) where: Base-Base interactions energy: -559.585 where: short stacking energy: -243.348 Base-Backbone interact. energy: 0.676 local terms energy: -274.235058 where: bonds (distance) C4'-P energy: -54.370 bonds (distance) P-C4' energy: -53.311 flat angles C4'-P-C4' energy: -60.470 flat angles P-C4'-P energy: -38.101 tors. eta vs tors. theta energy: -67.984 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -868.627529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.627529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.427529 (E_RNA) where: Base-Base interactions energy: -481.153 where: short stacking energy: -211.690 Base-Backbone interact. energy: -0.927 local terms energy: -253.348117 where: bonds (distance) C4'-P energy: -51.775 bonds (distance) P-C4' energy: -51.143 flat angles C4'-P-C4' energy: -56.913 flat angles P-C4'-P energy: -35.039 tors. eta vs tors. theta energy: -58.478 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -864.676506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.676506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.876506 (E_RNA) where: Base-Base interactions energy: -490.031 where: short stacking energy: -216.669 Base-Backbone interact. energy: 0.690 local terms energy: -238.535152 where: bonds (distance) C4'-P energy: -43.164 bonds (distance) P-C4' energy: -53.587 flat angles C4'-P-C4' energy: -46.822 flat angles P-C4'-P energy: -33.253 tors. eta vs tors. theta energy: -61.709 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -847.101430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.101430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.901430 (E_RNA) where: Base-Base interactions energy: -499.791 where: short stacking energy: -211.276 Base-Backbone interact. energy: -0.397 local terms energy: -213.713777 where: bonds (distance) C4'-P energy: -43.790 bonds (distance) P-C4' energy: -38.233 flat angles C4'-P-C4' energy: -45.955 flat angles P-C4'-P energy: -32.174 tors. eta vs tors. theta energy: -53.562 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -770.013611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.013611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.013611 (E_RNA) where: Base-Base interactions energy: -432.060 where: short stacking energy: -186.134 Base-Backbone interact. energy: -2.020 local terms energy: -200.933149 where: bonds (distance) C4'-P energy: -43.387 bonds (distance) P-C4' energy: -47.223 flat angles C4'-P-C4' energy: -42.458 flat angles P-C4'-P energy: -33.755 tors. eta vs tors. theta energy: -34.110 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -743.149580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.149580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.349580 (E_RNA) where: Base-Base interactions energy: -413.384 where: short stacking energy: -177.543 Base-Backbone interact. energy: -0.938 local terms energy: -192.027410 where: bonds (distance) C4'-P energy: -41.947 bonds (distance) P-C4' energy: -39.251 flat angles C4'-P-C4' energy: -48.957 flat angles P-C4'-P energy: -20.729 tors. eta vs tors. theta energy: -41.143 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -770.450440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.450440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.650440 (E_RNA) where: Base-Base interactions energy: -433.654 where: short stacking energy: -180.388 Base-Backbone interact. energy: -0.929 local terms energy: -208.067658 where: bonds (distance) C4'-P energy: -38.867 bonds (distance) P-C4' energy: -43.612 flat angles C4'-P-C4' energy: -49.911 flat angles P-C4'-P energy: -31.381 tors. eta vs tors. theta energy: -44.297 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -1106.591842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.591842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.191842 (E_RNA) where: Base-Base interactions energy: -673.024 where: short stacking energy: -277.218 Base-Backbone interact. energy: -1.492 local terms energy: -300.675082 where: bonds (distance) C4'-P energy: -58.185 bonds (distance) P-C4' energy: -56.703 flat angles C4'-P-C4' energy: -66.687 flat angles P-C4'-P energy: -40.058 tors. eta vs tors. theta energy: -79.042 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -1025.002293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.002293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.002293 (E_RNA) where: Base-Base interactions energy: -595.877 where: short stacking energy: -252.555 Base-Backbone interact. energy: 2.966 local terms energy: -297.091893 where: bonds (distance) C4'-P energy: -59.049 bonds (distance) P-C4' energy: -53.877 flat angles C4'-P-C4' energy: -62.616 flat angles P-C4'-P energy: -37.912 tors. eta vs tors. theta energy: -83.638 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -1011.029348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.029348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.029348 (E_RNA) where: Base-Base interactions energy: -602.575 where: short stacking energy: -265.619 Base-Backbone interact. energy: -0.831 local terms energy: -272.623918 where: bonds (distance) C4'-P energy: -53.839 bonds (distance) P-C4' energy: -48.147 flat angles C4'-P-C4' energy: -62.018 flat angles P-C4'-P energy: -31.834 tors. eta vs tors. theta energy: -76.786 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -974.419474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.419474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.219474 (E_RNA) where: Base-Base interactions energy: -573.410 where: short stacking energy: -240.594 Base-Backbone interact. energy: -2.393 local terms energy: -265.416912 where: bonds (distance) C4'-P energy: -54.311 bonds (distance) P-C4' energy: -46.439 flat angles C4'-P-C4' energy: -61.662 flat angles P-C4'-P energy: -33.883 tors. eta vs tors. theta energy: -69.121 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -879.170394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.170394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.370394 (E_RNA) where: Base-Base interactions energy: -490.051 where: short stacking energy: -222.931 Base-Backbone interact. energy: -0.068 local terms energy: -252.251449 where: bonds (distance) C4'-P energy: -57.032 bonds (distance) P-C4' energy: -56.113 flat angles C4'-P-C4' energy: -51.758 flat angles P-C4'-P energy: -28.004 tors. eta vs tors. theta energy: -59.345 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -847.493578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.493578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.493578 (E_RNA) where: Base-Base interactions energy: -467.658 where: short stacking energy: -203.120 Base-Backbone interact. energy: -0.678 local terms energy: -244.158255 where: bonds (distance) C4'-P energy: -40.139 bonds (distance) P-C4' energy: -54.485 flat angles C4'-P-C4' energy: -55.787 flat angles P-C4'-P energy: -39.329 tors. eta vs tors. theta energy: -54.418 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -862.581568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.581568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.581568 (E_RNA) where: Base-Base interactions energy: -475.376 where: short stacking energy: -204.113 Base-Backbone interact. energy: -2.391 local terms energy: -249.814670 where: bonds (distance) C4'-P energy: -51.518 bonds (distance) P-C4' energy: -68.246 flat angles C4'-P-C4' energy: -46.423 flat angles P-C4'-P energy: -27.786 tors. eta vs tors. theta energy: -55.842 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -784.933995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.933995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.933995 (E_RNA) where: Base-Base interactions energy: -451.991 where: short stacking energy: -168.513 Base-Backbone interact. energy: -1.155 local terms energy: -196.788729 where: bonds (distance) C4'-P energy: -45.228 bonds (distance) P-C4' energy: -48.142 flat angles C4'-P-C4' energy: -49.771 flat angles P-C4'-P energy: -21.480 tors. eta vs tors. theta energy: -32.168 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -752.953838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.953838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.953838 (E_RNA) where: Base-Base interactions energy: -407.417 where: short stacking energy: -159.967 Base-Backbone interact. energy: -0.062 local terms energy: -210.474484 where: bonds (distance) C4'-P energy: -28.825 bonds (distance) P-C4' energy: -49.052 flat angles C4'-P-C4' energy: -57.886 flat angles P-C4'-P energy: -38.411 tors. eta vs tors. theta energy: -36.301 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -725.758205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.758205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.958205 (E_RNA) where: Base-Base interactions energy: -391.568 where: short stacking energy: -156.004 Base-Backbone interact. energy: 3.346 local terms energy: -209.736943 where: bonds (distance) C4'-P energy: -46.633 bonds (distance) P-C4' energy: -45.761 flat angles C4'-P-C4' energy: -50.639 flat angles P-C4'-P energy: -32.107 tors. eta vs tors. theta energy: -34.598 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -1108.667324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.667324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.867324 (E_RNA) where: Base-Base interactions energy: -666.659 where: short stacking energy: -269.506 Base-Backbone interact. energy: 0.166 local terms energy: -305.373907 where: bonds (distance) C4'-P energy: -65.566 bonds (distance) P-C4' energy: -59.480 flat angles C4'-P-C4' energy: -66.836 flat angles P-C4'-P energy: -43.649 tors. eta vs tors. theta energy: -69.843 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -1018.217780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.217780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.217780 (E_RNA) where: Base-Base interactions energy: -586.765 where: short stacking energy: -255.099 Base-Backbone interact. energy: -1.969 local terms energy: -294.483525 where: bonds (distance) C4'-P energy: -51.425 bonds (distance) P-C4' energy: -52.544 flat angles C4'-P-C4' energy: -59.833 flat angles P-C4'-P energy: -46.488 tors. eta vs tors. theta energy: -84.194 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -990.809243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.809243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.609243 (E_RNA) where: Base-Base interactions energy: -597.604 where: short stacking energy: -256.246 Base-Backbone interact. energy: 1.877 local terms energy: -261.882714 where: bonds (distance) C4'-P energy: -40.904 bonds (distance) P-C4' energy: -54.122 flat angles C4'-P-C4' energy: -58.176 flat angles P-C4'-P energy: -40.159 tors. eta vs tors. theta energy: -68.522 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -962.680620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.680620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.880620 (E_RNA) where: Base-Base interactions energy: -555.358 where: short stacking energy: -233.930 Base-Backbone interact. energy: 0.332 local terms energy: -279.853777 where: bonds (distance) C4'-P energy: -60.389 bonds (distance) P-C4' energy: -64.755 flat angles C4'-P-C4' energy: -53.194 flat angles P-C4'-P energy: -35.802 tors. eta vs tors. theta energy: -65.715 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -895.830693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.830693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.630693 (E_RNA) where: Base-Base interactions energy: -499.275 where: short stacking energy: -224.584 Base-Backbone interact. energy: 0.089 local terms energy: -263.444851 where: bonds (distance) C4'-P energy: -58.334 bonds (distance) P-C4' energy: -44.723 flat angles C4'-P-C4' energy: -56.908 flat angles P-C4'-P energy: -34.426 tors. eta vs tors. theta energy: -69.054 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -847.028167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.028167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.828167 (E_RNA) where: Base-Base interactions energy: -473.190 where: short stacking energy: -195.198 Base-Backbone interact. energy: 2.867 local terms energy: -243.505691 where: bonds (distance) C4'-P energy: -50.458 bonds (distance) P-C4' energy: -50.242 flat angles C4'-P-C4' energy: -60.188 flat angles P-C4'-P energy: -32.411 tors. eta vs tors. theta energy: -50.206 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -834.644456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.644456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.644456 (E_RNA) where: Base-Base interactions energy: -456.213 where: short stacking energy: -192.104 Base-Backbone interact. energy: 1.123 local terms energy: -244.554292 where: bonds (distance) C4'-P energy: -57.640 bonds (distance) P-C4' energy: -54.281 flat angles C4'-P-C4' energy: -56.585 flat angles P-C4'-P energy: -26.571 tors. eta vs tors. theta energy: -49.477 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -769.552678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.552678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.352678 (E_RNA) where: Base-Base interactions energy: -435.163 where: short stacking energy: -176.851 Base-Backbone interact. energy: 0.315 local terms energy: -201.504211 where: bonds (distance) C4'-P energy: -44.109 bonds (distance) P-C4' energy: -41.681 flat angles C4'-P-C4' energy: -47.424 flat angles P-C4'-P energy: -27.505 tors. eta vs tors. theta energy: -40.785 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -794.011120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.011120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.611120 (E_RNA) where: Base-Base interactions energy: -428.040 where: short stacking energy: -180.809 Base-Backbone interact. energy: -0.844 local terms energy: -233.726842 where: bonds (distance) C4'-P energy: -50.835 bonds (distance) P-C4' energy: -49.162 flat angles C4'-P-C4' energy: -39.900 flat angles P-C4'-P energy: -37.900 tors. eta vs tors. theta energy: -55.929 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -749.774349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.774349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.174349 (E_RNA) where: Base-Base interactions energy: -412.739 where: short stacking energy: -184.844 Base-Backbone interact. energy: 0.452 local terms energy: -207.887251 where: bonds (distance) C4'-P energy: -46.685 bonds (distance) P-C4' energy: -41.351 flat angles C4'-P-C4' energy: -41.803 flat angles P-C4'-P energy: -35.939 tors. eta vs tors. theta energy: -42.110 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -1110.788729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.788729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.988729 (E_RNA) where: Base-Base interactions energy: -673.345 where: short stacking energy: -272.112 Base-Backbone interact. energy: -2.186 local terms energy: -298.458185 where: bonds (distance) C4'-P energy: -51.534 bonds (distance) P-C4' energy: -56.146 flat angles C4'-P-C4' energy: -66.647 flat angles P-C4'-P energy: -43.755 tors. eta vs tors. theta energy: -80.376 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -1045.321277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.321277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.521277 (E_RNA) where: Base-Base interactions energy: -638.399 where: short stacking energy: -259.508 Base-Backbone interact. energy: -1.722 local terms energy: -268.400403 where: bonds (distance) C4'-P energy: -46.689 bonds (distance) P-C4' energy: -45.651 flat angles C4'-P-C4' energy: -66.195 flat angles P-C4'-P energy: -32.966 tors. eta vs tors. theta energy: -76.899 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -985.048225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.048225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.248225 (E_RNA) where: Base-Base interactions energy: -571.163 where: short stacking energy: -236.665 Base-Backbone interact. energy: -2.046 local terms energy: -275.038908 where: bonds (distance) C4'-P energy: -51.607 bonds (distance) P-C4' energy: -53.756 flat angles C4'-P-C4' energy: -58.211 flat angles P-C4'-P energy: -44.247 tors. eta vs tors. theta energy: -67.217 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -987.749863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.749863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.949863 (E_RNA) where: Base-Base interactions energy: -569.867 where: short stacking energy: -248.558 Base-Backbone interact. energy: 0.037 local terms energy: -281.119800 where: bonds (distance) C4'-P energy: -58.031 bonds (distance) P-C4' energy: -54.727 flat angles C4'-P-C4' energy: -59.179 flat angles P-C4'-P energy: -41.188 tors. eta vs tors. theta energy: -67.995 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -897.985512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.985512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.985512 (E_RNA) where: Base-Base interactions energy: -512.617 where: short stacking energy: -217.702 Base-Backbone interact. energy: 0.692 local terms energy: -251.061076 where: bonds (distance) C4'-P energy: -49.267 bonds (distance) P-C4' energy: -47.554 flat angles C4'-P-C4' energy: -53.194 flat angles P-C4'-P energy: -38.820 tors. eta vs tors. theta energy: -62.227 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -864.897459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.897459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.897459 (E_RNA) where: Base-Base interactions energy: -461.048 where: short stacking energy: -196.876 Base-Backbone interact. energy: 0.239 local terms energy: -269.088494 where: bonds (distance) C4'-P energy: -60.718 bonds (distance) P-C4' energy: -55.937 flat angles C4'-P-C4' energy: -55.442 flat angles P-C4'-P energy: -41.759 tors. eta vs tors. theta energy: -55.233 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -826.277118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.277118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.877118 (E_RNA) where: Base-Base interactions energy: -459.101 where: short stacking energy: -200.544 Base-Backbone interact. energy: -0.555 local terms energy: -235.221429 where: bonds (distance) C4'-P energy: -46.043 bonds (distance) P-C4' energy: -45.117 flat angles C4'-P-C4' energy: -55.358 flat angles P-C4'-P energy: -36.954 tors. eta vs tors. theta energy: -51.750 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -798.022181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.022181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.822181 (E_RNA) where: Base-Base interactions energy: -448.667 where: short stacking energy: -183.878 Base-Backbone interact. energy: -1.194 local terms energy: -214.961586 where: bonds (distance) C4'-P energy: -37.113 bonds (distance) P-C4' energy: -47.006 flat angles C4'-P-C4' energy: -57.094 flat angles P-C4'-P energy: -30.832 tors. eta vs tors. theta energy: -42.916 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -795.747682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.747682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.347682 (E_RNA) where: Base-Base interactions energy: -423.298 where: short stacking energy: -181.132 Base-Backbone interact. energy: 0.417 local terms energy: -241.466131 where: bonds (distance) C4'-P energy: -47.480 bonds (distance) P-C4' energy: -43.355 flat angles C4'-P-C4' energy: -49.361 flat angles P-C4'-P energy: -43.212 tors. eta vs tors. theta energy: -58.057 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -756.170199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.170199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.770199 (E_RNA) where: Base-Base interactions energy: -407.716 where: short stacking energy: -177.406 Base-Backbone interact. energy: -0.974 local terms energy: -216.080138 where: bonds (distance) C4'-P energy: -37.852 bonds (distance) P-C4' energy: -53.264 flat angles C4'-P-C4' energy: -45.544 flat angles P-C4'-P energy: -31.483 tors. eta vs tors. theta energy: -47.937 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -1087.780269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.780269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.780269 (E_RNA) where: Base-Base interactions energy: -656.984 where: short stacking energy: -270.845 Base-Backbone interact. energy: -0.820 local terms energy: -294.976601 where: bonds (distance) C4'-P energy: -53.583 bonds (distance) P-C4' energy: -59.299 flat angles C4'-P-C4' energy: -62.304 flat angles P-C4'-P energy: -42.395 tors. eta vs tors. theta energy: -77.395 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -1031.933224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.933224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.733224 (E_RNA) where: Base-Base interactions energy: -613.503 where: short stacking energy: -266.973 Base-Backbone interact. energy: 2.036 local terms energy: -287.265974 where: bonds (distance) C4'-P energy: -51.236 bonds (distance) P-C4' energy: -55.011 flat angles C4'-P-C4' energy: -62.906 flat angles P-C4'-P energy: -43.955 tors. eta vs tors. theta energy: -74.158 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -983.739164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.739164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.939164 (E_RNA) where: Base-Base interactions energy: -577.675 where: short stacking energy: -234.330 Base-Backbone interact. energy: 0.541 local terms energy: -269.804994 where: bonds (distance) C4'-P energy: -52.458 bonds (distance) P-C4' energy: -57.261 flat angles C4'-P-C4' energy: -65.646 flat angles P-C4'-P energy: -33.808 tors. eta vs tors. theta energy: -60.632 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -977.885926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.885926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.685926 (E_RNA) where: Base-Base interactions energy: -567.257 where: short stacking energy: -238.985 Base-Backbone interact. energy: -1.233 local terms energy: -276.196441 where: bonds (distance) C4'-P energy: -54.719 bonds (distance) P-C4' energy: -49.856 flat angles C4'-P-C4' energy: -64.685 flat angles P-C4'-P energy: -43.799 tors. eta vs tors. theta energy: -63.137 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -892.726158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.726158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.326158 (E_RNA) where: Base-Base interactions energy: -507.968 where: short stacking energy: -207.174 Base-Backbone interact. energy: -0.361 local terms energy: -252.996926 where: bonds (distance) C4'-P energy: -47.780 bonds (distance) P-C4' energy: -51.788 flat angles C4'-P-C4' energy: -47.906 flat angles P-C4'-P energy: -46.083 tors. eta vs tors. theta energy: -59.440 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -886.102721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.102721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.702721 (E_RNA) where: Base-Base interactions energy: -494.267 where: short stacking energy: -212.457 Base-Backbone interact. energy: 0.082 local terms energy: -260.517266 where: bonds (distance) C4'-P energy: -52.032 bonds (distance) P-C4' energy: -48.027 flat angles C4'-P-C4' energy: -60.612 flat angles P-C4'-P energy: -38.128 tors. eta vs tors. theta energy: -61.717 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -826.137001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.137001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.137001 (E_RNA) where: Base-Base interactions energy: -463.931 where: short stacking energy: -202.713 Base-Backbone interact. energy: -1.962 local terms energy: -225.244314 where: bonds (distance) C4'-P energy: -44.391 bonds (distance) P-C4' energy: -51.337 flat angles C4'-P-C4' energy: -52.578 flat angles P-C4'-P energy: -24.174 tors. eta vs tors. theta energy: -52.764 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -821.848400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.848400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.848400 (E_RNA) where: Base-Base interactions energy: -473.668 where: short stacking energy: -196.876 Base-Backbone interact. energy: -1.398 local terms energy: -211.782405 where: bonds (distance) C4'-P energy: -38.128 bonds (distance) P-C4' energy: -47.003 flat angles C4'-P-C4' energy: -51.608 flat angles P-C4'-P energy: -30.414 tors. eta vs tors. theta energy: -44.630 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -732.027838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.027838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.227838 (E_RNA) where: Base-Base interactions energy: -390.976 where: short stacking energy: -172.345 Base-Backbone interact. energy: 0.290 local terms energy: -213.541891 where: bonds (distance) C4'-P energy: -38.714 bonds (distance) P-C4' energy: -46.573 flat angles C4'-P-C4' energy: -62.747 flat angles P-C4'-P energy: -33.669 tors. eta vs tors. theta energy: -31.839 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -735.640398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.640398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.440398 (E_RNA) where: Base-Base interactions energy: -406.313 where: short stacking energy: -169.660 Base-Backbone interact. energy: -0.004 local terms energy: -196.123295 where: bonds (distance) C4'-P energy: -56.971 bonds (distance) P-C4' energy: -50.182 flat angles C4'-P-C4' energy: -34.399 flat angles P-C4'-P energy: -21.877 tors. eta vs tors. theta energy: -32.695 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -1093.564223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.564223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.364223 (E_RNA) where: Base-Base interactions energy: -660.038 where: short stacking energy: -287.521 Base-Backbone interact. energy: -1.626 local terms energy: -298.699783 where: bonds (distance) C4'-P energy: -52.818 bonds (distance) P-C4' energy: -60.835 flat angles C4'-P-C4' energy: -66.974 flat angles P-C4'-P energy: -40.671 tors. eta vs tors. theta energy: -77.402 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -1047.178546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.178546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.978546 (E_RNA) where: Base-Base interactions energy: -610.487 where: short stacking energy: -264.895 Base-Backbone interact. energy: -2.205 local terms energy: -301.286550 where: bonds (distance) C4'-P energy: -61.237 bonds (distance) P-C4' energy: -60.097 flat angles C4'-P-C4' energy: -63.031 flat angles P-C4'-P energy: -37.976 tors. eta vs tors. theta energy: -78.946 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -986.791516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.791516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.991516 (E_RNA) where: Base-Base interactions energy: -590.595 where: short stacking energy: -265.119 Base-Backbone interact. energy: -0.277 local terms energy: -259.120049 where: bonds (distance) C4'-P energy: -37.199 bonds (distance) P-C4' energy: -38.002 flat angles C4'-P-C4' energy: -64.523 flat angles P-C4'-P energy: -43.920 tors. eta vs tors. theta energy: -75.477 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -966.512014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.512014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.112014 (E_RNA) where: Base-Base interactions energy: -559.313 where: short stacking energy: -249.978 Base-Backbone interact. energy: -0.453 local terms energy: -275.346000 where: bonds (distance) C4'-P energy: -57.253 bonds (distance) P-C4' energy: -56.262 flat angles C4'-P-C4' energy: -54.634 flat angles P-C4'-P energy: -37.748 tors. eta vs tors. theta energy: -69.449 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -901.630467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.630467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.630467 (E_RNA) where: Base-Base interactions energy: -517.305 where: short stacking energy: -229.277 Base-Backbone interact. energy: -0.102 local terms energy: -249.224028 where: bonds (distance) C4'-P energy: -51.947 bonds (distance) P-C4' energy: -53.470 flat angles C4'-P-C4' energy: -54.769 flat angles P-C4'-P energy: -29.911 tors. eta vs tors. theta energy: -59.126 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -877.878702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.878702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.878702 (E_RNA) where: Base-Base interactions energy: -491.984 where: short stacking energy: -219.508 Base-Backbone interact. energy: -0.443 local terms energy: -250.451909 where: bonds (distance) C4'-P energy: -48.486 bonds (distance) P-C4' energy: -51.438 flat angles C4'-P-C4' energy: -56.681 flat angles P-C4'-P energy: -38.052 tors. eta vs tors. theta energy: -55.795 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -865.582965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.582965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.782965 (E_RNA) where: Base-Base interactions energy: -489.265 where: short stacking energy: -206.812 Base-Backbone interact. energy: 1.844 local terms energy: -241.361679 where: bonds (distance) C4'-P energy: -56.186 bonds (distance) P-C4' energy: -41.977 flat angles C4'-P-C4' energy: -49.417 flat angles P-C4'-P energy: -38.758 tors. eta vs tors. theta energy: -55.024 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -812.355466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.355466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.155466 (E_RNA) where: Base-Base interactions energy: -431.932 where: short stacking energy: -197.118 Base-Backbone interact. energy: -0.250 local terms energy: -246.974166 where: bonds (distance) C4'-P energy: -63.141 bonds (distance) P-C4' energy: -50.304 flat angles C4'-P-C4' energy: -53.789 flat angles P-C4'-P energy: -31.129 tors. eta vs tors. theta energy: -48.611 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -746.300184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.300184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.500184 (E_RNA) where: Base-Base interactions energy: -387.759 where: short stacking energy: -168.114 Base-Backbone interact. energy: 0.711 local terms energy: -222.452284 where: bonds (distance) C4'-P energy: -49.397 bonds (distance) P-C4' energy: -49.702 flat angles C4'-P-C4' energy: -41.771 flat angles P-C4'-P energy: -44.343 tors. eta vs tors. theta energy: -37.240 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -726.718689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.718689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.118689 (E_RNA) where: Base-Base interactions energy: -398.218 where: short stacking energy: -161.110 Base-Backbone interact. energy: 2.354 local terms energy: -201.255523 where: bonds (distance) C4'-P energy: -35.595 bonds (distance) P-C4' energy: -36.946 flat angles C4'-P-C4' energy: -54.027 flat angles P-C4'-P energy: -33.659 tors. eta vs tors. theta energy: -41.029 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -1100.642298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.642298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.842298 (E_RNA) where: Base-Base interactions energy: -671.747 where: short stacking energy: -271.160 Base-Backbone interact. energy: -1.260 local terms energy: -290.835981 where: bonds (distance) C4'-P energy: -60.628 bonds (distance) P-C4' energy: -43.956 flat angles C4'-P-C4' energy: -62.756 flat angles P-C4'-P energy: -46.008 tors. eta vs tors. theta energy: -77.487 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -1048.394917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.394917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.594917 (E_RNA) where: Base-Base interactions energy: -611.436 where: short stacking energy: -257.717 Base-Backbone interact. energy: -0.966 local terms energy: -299.193061 where: bonds (distance) C4'-P energy: -58.212 bonds (distance) P-C4' energy: -57.240 flat angles C4'-P-C4' energy: -63.041 flat angles P-C4'-P energy: -42.781 tors. eta vs tors. theta energy: -77.919 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -1004.299106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.299106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.299106 (E_RNA) where: Base-Base interactions energy: -586.570 where: short stacking energy: -266.004 Base-Backbone interact. energy: -0.407 local terms energy: -282.321529 where: bonds (distance) C4'-P energy: -52.574 bonds (distance) P-C4' energy: -50.423 flat angles C4'-P-C4' energy: -66.935 flat angles P-C4'-P energy: -36.125 tors. eta vs tors. theta energy: -76.264 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -950.264500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.264500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.064500 (E_RNA) where: Base-Base interactions energy: -549.680 where: short stacking energy: -233.592 Base-Backbone interact. energy: -2.092 local terms energy: -265.292453 where: bonds (distance) C4'-P energy: -53.631 bonds (distance) P-C4' energy: -50.063 flat angles C4'-P-C4' energy: -56.533 flat angles P-C4'-P energy: -34.623 tors. eta vs tors. theta energy: -70.442 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -914.752032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.752032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.952032 (E_RNA) where: Base-Base interactions energy: -535.775 where: short stacking energy: -216.238 Base-Backbone interact. energy: -1.251 local terms energy: -240.926728 where: bonds (distance) C4'-P energy: -37.880 bonds (distance) P-C4' energy: -46.129 flat angles C4'-P-C4' energy: -51.720 flat angles P-C4'-P energy: -43.360 tors. eta vs tors. theta energy: -61.838 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -846.397562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.397562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.597562 (E_RNA) where: Base-Base interactions energy: -472.655 where: short stacking energy: -204.721 Base-Backbone interact. energy: -1.282 local terms energy: -235.661303 where: bonds (distance) C4'-P energy: -40.590 bonds (distance) P-C4' energy: -57.373 flat angles C4'-P-C4' energy: -60.313 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -53.700 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -849.398020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.398020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.598020 (E_RNA) where: Base-Base interactions energy: -480.078 where: short stacking energy: -213.394 Base-Backbone interact. energy: -1.241 local terms energy: -231.278463 where: bonds (distance) C4'-P energy: -48.392 bonds (distance) P-C4' energy: -44.250 flat angles C4'-P-C4' energy: -61.963 flat angles P-C4'-P energy: -24.217 tors. eta vs tors. theta energy: -52.457 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -763.800142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.800142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.600142 (E_RNA) where: Base-Base interactions energy: -412.754 where: short stacking energy: -179.072 Base-Backbone interact. energy: 3.372 local terms energy: -221.218149 where: bonds (distance) C4'-P energy: -42.045 bonds (distance) P-C4' energy: -44.003 flat angles C4'-P-C4' energy: -56.076 flat angles P-C4'-P energy: -29.649 tors. eta vs tors. theta energy: -49.444 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -764.266892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.266892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.866892 (E_RNA) where: Base-Base interactions energy: -408.490 where: short stacking energy: -183.055 Base-Backbone interact. energy: -0.222 local terms energy: -224.154615 where: bonds (distance) C4'-P energy: -46.224 bonds (distance) P-C4' energy: -52.013 flat angles C4'-P-C4' energy: -46.631 flat angles P-C4'-P energy: -28.203 tors. eta vs tors. theta energy: -51.083 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -748.018366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.018366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.618366 (E_RNA) where: Base-Base interactions energy: -409.501 where: short stacking energy: -169.881 Base-Backbone interact. energy: -0.464 local terms energy: -206.653770 where: bonds (distance) C4'-P energy: -34.286 bonds (distance) P-C4' energy: -40.362 flat angles C4'-P-C4' energy: -55.853 flat angles P-C4'-P energy: -33.350 tors. eta vs tors. theta energy: -42.803 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -1097.764524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.764524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.964524 (E_RNA) where: Base-Base interactions energy: -663.044 where: short stacking energy: -264.903 Base-Backbone interact. energy: 2.966 local terms energy: -300.885916 where: bonds (distance) C4'-P energy: -53.161 bonds (distance) P-C4' energy: -58.958 flat angles C4'-P-C4' energy: -65.828 flat angles P-C4'-P energy: -46.314 tors. eta vs tors. theta energy: -76.626 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -1051.367242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.367242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.367242 (E_RNA) where: Base-Base interactions energy: -618.683 where: short stacking energy: -262.703 Base-Backbone interact. energy: 0.156 local terms energy: -297.839975 where: bonds (distance) C4'-P energy: -50.955 bonds (distance) P-C4' energy: -60.112 flat angles C4'-P-C4' energy: -67.553 flat angles P-C4'-P energy: -37.924 tors. eta vs tors. theta energy: -81.297 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -1024.922626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.922626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.722626 (E_RNA) where: Base-Base interactions energy: -614.294 where: short stacking energy: -243.775 Base-Backbone interact. energy: -2.045 local terms energy: -275.383936 where: bonds (distance) C4'-P energy: -54.417 bonds (distance) P-C4' energy: -52.458 flat angles C4'-P-C4' energy: -60.376 flat angles P-C4'-P energy: -37.679 tors. eta vs tors. theta energy: -70.454 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -966.006011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.006011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.206011 (E_RNA) where: Base-Base interactions energy: -578.246 where: short stacking energy: -233.342 Base-Backbone interact. energy: -1.227 local terms energy: -249.732803 where: bonds (distance) C4'-P energy: -35.046 bonds (distance) P-C4' energy: -58.137 flat angles C4'-P-C4' energy: -58.169 flat angles P-C4'-P energy: -40.171 tors. eta vs tors. theta energy: -58.210 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -899.118098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.118098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.118098 (E_RNA) where: Base-Base interactions energy: -508.714 where: short stacking energy: -232.243 Base-Backbone interact. energy: 0.950 local terms energy: -256.354711 where: bonds (distance) C4'-P energy: -40.697 bonds (distance) P-C4' energy: -57.668 flat angles C4'-P-C4' energy: -58.210 flat angles P-C4'-P energy: -39.095 tors. eta vs tors. theta energy: -60.684 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -848.269083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.269083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.869083 (E_RNA) where: Base-Base interactions energy: -472.988 where: short stacking energy: -206.313 Base-Backbone interact. energy: -0.924 local terms energy: -242.956536 where: bonds (distance) C4'-P energy: -52.361 bonds (distance) P-C4' energy: -54.503 flat angles C4'-P-C4' energy: -51.429 flat angles P-C4'-P energy: -31.532 tors. eta vs tors. theta energy: -53.130 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -838.288964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.288964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.088964 (E_RNA) where: Base-Base interactions energy: -455.989 where: short stacking energy: -199.118 Base-Backbone interact. energy: -0.589 local terms energy: -248.511524 where: bonds (distance) C4'-P energy: -50.261 bonds (distance) P-C4' energy: -53.347 flat angles C4'-P-C4' energy: -60.894 flat angles P-C4'-P energy: -34.004 tors. eta vs tors. theta energy: -50.006 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -762.769819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.769819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.969819 (E_RNA) where: Base-Base interactions energy: -421.398 where: short stacking energy: -176.444 Base-Backbone interact. energy: -0.723 local terms energy: -203.848808 where: bonds (distance) C4'-P energy: -30.896 bonds (distance) P-C4' energy: -51.469 flat angles C4'-P-C4' energy: -46.298 flat angles P-C4'-P energy: -30.210 tors. eta vs tors. theta energy: -44.976 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -737.761806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.761806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.561806 (E_RNA) where: Base-Base interactions energy: -398.950 where: short stacking energy: -169.222 Base-Backbone interact. energy: -1.100 local terms energy: -204.511843 where: bonds (distance) C4'-P energy: -40.159 bonds (distance) P-C4' energy: -50.921 flat angles C4'-P-C4' energy: -46.203 flat angles P-C4'-P energy: -34.702 tors. eta vs tors. theta energy: -32.528 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -711.508339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.508339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.308339 (E_RNA) where: Base-Base interactions energy: -388.035 where: short stacking energy: -159.231 Base-Backbone interact. energy: -2.313 local terms energy: -187.959490 where: bonds (distance) C4'-P energy: -40.248 bonds (distance) P-C4' energy: -37.638 flat angles C4'-P-C4' energy: -48.965 flat angles P-C4'-P energy: -31.993 tors. eta vs tors. theta energy: -29.115 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -1078.038647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.038647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.038647 (E_RNA) where: Base-Base interactions energy: -655.993 where: short stacking energy: -272.841 Base-Backbone interact. energy: -0.073 local terms energy: -286.972667 where: bonds (distance) C4'-P energy: -47.122 bonds (distance) P-C4' energy: -54.948 flat angles C4'-P-C4' energy: -61.456 flat angles P-C4'-P energy: -46.077 tors. eta vs tors. theta energy: -77.370 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -1041.225441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.225441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.425441 (E_RNA) where: Base-Base interactions energy: -604.417 where: short stacking energy: -260.260 Base-Backbone interact. energy: -0.780 local terms energy: -299.228087 where: bonds (distance) C4'-P energy: -53.384 bonds (distance) P-C4' energy: -62.922 flat angles C4'-P-C4' energy: -65.970 flat angles P-C4'-P energy: -28.191 tors. eta vs tors. theta energy: -88.761 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -1015.735527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.735527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.935527 (E_RNA) where: Base-Base interactions energy: -592.874 where: short stacking energy: -254.578 Base-Backbone interact. energy: -0.625 local terms energy: -285.437213 where: bonds (distance) C4'-P energy: -51.664 bonds (distance) P-C4' energy: -60.885 flat angles C4'-P-C4' energy: -56.497 flat angles P-C4'-P energy: -40.349 tors. eta vs tors. theta energy: -76.043 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -958.965297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.965297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.165297 (E_RNA) where: Base-Base interactions energy: -569.840 where: short stacking energy: -244.077 Base-Backbone interact. energy: -2.373 local terms energy: -249.952470 where: bonds (distance) C4'-P energy: -45.744 bonds (distance) P-C4' energy: -46.572 flat angles C4'-P-C4' energy: -44.600 flat angles P-C4'-P energy: -44.956 tors. eta vs tors. theta energy: -68.080 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -880.698417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.698417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.698417 (E_RNA) where: Base-Base interactions energy: -505.673 where: short stacking energy: -221.611 Base-Backbone interact. energy: -1.251 local terms energy: -238.774859 where: bonds (distance) C4'-P energy: -50.863 bonds (distance) P-C4' energy: -45.094 flat angles C4'-P-C4' energy: -51.393 flat angles P-C4'-P energy: -32.764 tors. eta vs tors. theta energy: -58.660 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -850.922322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.922322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.922322 (E_RNA) where: Base-Base interactions energy: -483.857 where: short stacking energy: -195.104 Base-Backbone interact. energy: 0.444 local terms energy: -232.509787 where: bonds (distance) C4'-P energy: -47.381 bonds (distance) P-C4' energy: -43.306 flat angles C4'-P-C4' energy: -52.278 flat angles P-C4'-P energy: -33.345 tors. eta vs tors. theta energy: -56.200 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -830.779947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.779947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.579947 (E_RNA) where: Base-Base interactions energy: -464.877 where: short stacking energy: -204.056 Base-Backbone interact. energy: -0.872 local terms energy: -231.830720 where: bonds (distance) C4'-P energy: -47.137 bonds (distance) P-C4' energy: -55.538 flat angles C4'-P-C4' energy: -55.711 flat angles P-C4'-P energy: -23.498 tors. eta vs tors. theta energy: -49.947 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -777.979812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.979812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.979812 (E_RNA) where: Base-Base interactions energy: -424.075 where: short stacking energy: -193.475 Base-Backbone interact. energy: -0.630 local terms energy: -218.275184 where: bonds (distance) C4'-P energy: -48.333 bonds (distance) P-C4' energy: -49.451 flat angles C4'-P-C4' energy: -50.761 flat angles P-C4'-P energy: -24.753 tors. eta vs tors. theta energy: -44.976 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -738.793094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.793094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.793094 (E_RNA) where: Base-Base interactions energy: -401.572 where: short stacking energy: -156.476 Base-Backbone interact. energy: 0.954 local terms energy: -203.174695 where: bonds (distance) C4'-P energy: -46.948 bonds (distance) P-C4' energy: -44.370 flat angles C4'-P-C4' energy: -52.058 flat angles P-C4'-P energy: -25.936 tors. eta vs tors. theta energy: -33.863 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -706.092241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.092241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.692241 (E_RNA) where: Base-Base interactions energy: -386.171 where: short stacking energy: -159.352 Base-Backbone interact. energy: -1.598 local terms energy: -186.923227 where: bonds (distance) C4'-P energy: -44.198 bonds (distance) P-C4' energy: -42.173 flat angles C4'-P-C4' energy: -43.336 flat angles P-C4'-P energy: -22.048 tors. eta vs tors. theta energy: -35.168 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -1103.739650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.739650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.739650 (E_RNA) where: Base-Base interactions energy: -654.748 where: short stacking energy: -260.830 Base-Backbone interact. energy: -1.508 local terms energy: -312.483770 where: bonds (distance) C4'-P energy: -61.299 bonds (distance) P-C4' energy: -57.505 flat angles C4'-P-C4' energy: -67.543 flat angles P-C4'-P energy: -46.374 tors. eta vs tors. theta energy: -79.763 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -1031.173105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.173105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.173105 (E_RNA) where: Base-Base interactions energy: -616.731 where: short stacking energy: -252.409 Base-Backbone interact. energy: -1.468 local terms energy: -277.974158 where: bonds (distance) C4'-P energy: -62.939 bonds (distance) P-C4' energy: -61.267 flat angles C4'-P-C4' energy: -54.621 flat angles P-C4'-P energy: -31.207 tors. eta vs tors. theta energy: -67.941 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -1002.254233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.254233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.454233 (E_RNA) where: Base-Base interactions energy: -580.416 where: short stacking energy: -249.946 Base-Backbone interact. energy: -1.050 local terms energy: -283.987686 where: bonds (distance) C4'-P energy: -53.752 bonds (distance) P-C4' energy: -54.394 flat angles C4'-P-C4' energy: -61.056 flat angles P-C4'-P energy: -39.990 tors. eta vs tors. theta energy: -74.796 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -974.674372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.674372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.474372 (E_RNA) where: Base-Base interactions energy: -598.659 where: short stacking energy: -229.663 Base-Backbone interact. energy: -2.069 local terms energy: -240.746003 where: bonds (distance) C4'-P energy: -46.134 bonds (distance) P-C4' energy: -43.872 flat angles C4'-P-C4' energy: -63.303 flat angles P-C4'-P energy: -27.747 tors. eta vs tors. theta energy: -59.690 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -867.498510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.498510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.698510 (E_RNA) where: Base-Base interactions energy: -461.690 where: short stacking energy: -208.782 Base-Backbone interact. energy: -1.999 local terms energy: -267.010266 where: bonds (distance) C4'-P energy: -53.548 bonds (distance) P-C4' energy: -45.964 flat angles C4'-P-C4' energy: -65.615 flat angles P-C4'-P energy: -40.710 tors. eta vs tors. theta energy: -61.173 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -852.917843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.917843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.917843 (E_RNA) where: Base-Base interactions energy: -484.228 where: short stacking energy: -209.685 Base-Backbone interact. energy: -0.845 local terms energy: -232.844740 where: bonds (distance) C4'-P energy: -49.263 bonds (distance) P-C4' energy: -46.947 flat angles C4'-P-C4' energy: -59.169 flat angles P-C4'-P energy: -31.579 tors. eta vs tors. theta energy: -45.886 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -833.235146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.235146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.235146 (E_RNA) where: Base-Base interactions energy: -476.141 where: short stacking energy: -200.991 Base-Backbone interact. energy: 3.023 local terms energy: -225.116846 where: bonds (distance) C4'-P energy: -40.169 bonds (distance) P-C4' energy: -47.848 flat angles C4'-P-C4' energy: -52.731 flat angles P-C4'-P energy: -31.652 tors. eta vs tors. theta energy: -52.716 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -762.843476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.843476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.043476 (E_RNA) where: Base-Base interactions energy: -400.340 where: short stacking energy: -178.723 Base-Backbone interact. energy: -1.029 local terms energy: -224.673955 where: bonds (distance) C4'-P energy: -48.419 bonds (distance) P-C4' energy: -58.248 flat angles C4'-P-C4' energy: -42.906 flat angles P-C4'-P energy: -31.316 tors. eta vs tors. theta energy: -43.785 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -752.903858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.903858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.103858 (E_RNA) where: Base-Base interactions energy: -411.376 where: short stacking energy: -175.807 Base-Backbone interact. energy: 3.408 local terms energy: -208.135151 where: bonds (distance) C4'-P energy: -47.550 bonds (distance) P-C4' energy: -41.357 flat angles C4'-P-C4' energy: -50.968 flat angles P-C4'-P energy: -30.523 tors. eta vs tors. theta energy: -37.737 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -727.298121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.298121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.498121 (E_RNA) where: Base-Base interactions energy: -387.617 where: short stacking energy: -163.187 Base-Backbone interact. energy: 0.521 local terms energy: -212.402255 where: bonds (distance) C4'-P energy: -47.563 bonds (distance) P-C4' energy: -47.292 flat angles C4'-P-C4' energy: -46.562 flat angles P-C4'-P energy: -31.205 tors. eta vs tors. theta energy: -39.780 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -1079.349269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.349269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.549269 (E_RNA) where: Base-Base interactions energy: -653.923 where: short stacking energy: -266.893 Base-Backbone interact. energy: -0.247 local terms energy: -288.379183 where: bonds (distance) C4'-P energy: -49.924 bonds (distance) P-C4' energy: -56.930 flat angles C4'-P-C4' energy: -59.207 flat angles P-C4'-P energy: -42.555 tors. eta vs tors. theta energy: -79.763 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -1039.157384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.157384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.157384 (E_RNA) where: Base-Base interactions energy: -601.429 where: short stacking energy: -248.318 Base-Backbone interact. energy: -3.091 local terms energy: -299.638083 where: bonds (distance) C4'-P energy: -61.376 bonds (distance) P-C4' energy: -47.210 flat angles C4'-P-C4' energy: -65.516 flat angles P-C4'-P energy: -44.700 tors. eta vs tors. theta energy: -80.836 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -1001.589685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.589685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.789685 (E_RNA) where: Base-Base interactions energy: -592.214 where: short stacking energy: -274.097 Base-Backbone interact. energy: -0.856 local terms energy: -271.719352 where: bonds (distance) C4'-P energy: -54.281 bonds (distance) P-C4' energy: -50.821 flat angles C4'-P-C4' energy: -64.306 flat angles P-C4'-P energy: -24.891 tors. eta vs tors. theta energy: -77.421 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -977.467159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.467159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.267159 (E_RNA) where: Base-Base interactions energy: -581.046 where: short stacking energy: -249.076 Base-Backbone interact. energy: -0.580 local terms energy: -262.640519 where: bonds (distance) C4'-P energy: -46.315 bonds (distance) P-C4' energy: -55.070 flat angles C4'-P-C4' energy: -55.369 flat angles P-C4'-P energy: -35.191 tors. eta vs tors. theta energy: -70.696 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -882.299991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.299991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.899991 (E_RNA) where: Base-Base interactions energy: -505.241 where: short stacking energy: -216.327 Base-Backbone interact. energy: 0.509 local terms energy: -246.168045 where: bonds (distance) C4'-P energy: -57.561 bonds (distance) P-C4' energy: -39.068 flat angles C4'-P-C4' energy: -48.792 flat angles P-C4'-P energy: -41.360 tors. eta vs tors. theta energy: -59.387 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -845.923862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.923862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.523862 (E_RNA) where: Base-Base interactions energy: -480.525 where: short stacking energy: -190.955 Base-Backbone interact. energy: -0.350 local terms energy: -233.649377 where: bonds (distance) C4'-P energy: -54.043 bonds (distance) P-C4' energy: -48.148 flat angles C4'-P-C4' energy: -46.661 flat angles P-C4'-P energy: -36.184 tors. eta vs tors. theta energy: -48.613 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -842.166817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.166817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.166817 (E_RNA) where: Base-Base interactions energy: -476.254 where: short stacking energy: -203.445 Base-Backbone interact. energy: 1.150 local terms energy: -232.062354 where: bonds (distance) C4'-P energy: -51.279 bonds (distance) P-C4' energy: -39.068 flat angles C4'-P-C4' energy: -57.593 flat angles P-C4'-P energy: -30.352 tors. eta vs tors. theta energy: -53.771 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -785.658587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.658587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.258587 (E_RNA) where: Base-Base interactions energy: -423.640 where: short stacking energy: -184.721 Base-Backbone interact. energy: -0.425 local terms energy: -230.192996 where: bonds (distance) C4'-P energy: -42.790 bonds (distance) P-C4' energy: -53.772 flat angles C4'-P-C4' energy: -59.424 flat angles P-C4'-P energy: -30.477 tors. eta vs tors. theta energy: -43.731 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -728.330870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.330870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.730870 (E_RNA) where: Base-Base interactions energy: -390.237 where: short stacking energy: -145.561 Base-Backbone interact. energy: -0.804 local terms energy: -207.689737 where: bonds (distance) C4'-P energy: -45.751 bonds (distance) P-C4' energy: -53.735 flat angles C4'-P-C4' energy: -42.950 flat angles P-C4'-P energy: -28.441 tors. eta vs tors. theta energy: -36.813 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -736.824222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.824222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.424222 (E_RNA) where: Base-Base interactions energy: -408.448 where: short stacking energy: -165.062 Base-Backbone interact. energy: -0.204 local terms energy: -196.772829 where: bonds (distance) C4'-P energy: -36.363 bonds (distance) P-C4' energy: -38.377 flat angles C4'-P-C4' energy: -47.748 flat angles P-C4'-P energy: -34.603 tors. eta vs tors. theta energy: -39.682 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -1062.367863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.367863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.367863 (E_RNA) where: Base-Base interactions energy: -619.054 where: short stacking energy: -255.325 Base-Backbone interact. energy: -1.661 local terms energy: -306.653176 where: bonds (distance) C4'-P energy: -60.483 bonds (distance) P-C4' energy: -62.565 flat angles C4'-P-C4' energy: -61.572 flat angles P-C4'-P energy: -46.409 tors. eta vs tors. theta energy: -75.624 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -1016.431022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.431022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.431022 (E_RNA) where: Base-Base interactions energy: -585.985 where: short stacking energy: -270.824 Base-Backbone interact. energy: 0.376 local terms energy: -295.822807 where: bonds (distance) C4'-P energy: -54.850 bonds (distance) P-C4' energy: -54.277 flat angles C4'-P-C4' energy: -62.956 flat angles P-C4'-P energy: -46.412 tors. eta vs tors. theta energy: -77.327 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -1002.691873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.691873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.891873 (E_RNA) where: Base-Base interactions energy: -574.619 where: short stacking energy: -263.614 Base-Backbone interact. energy: -0.433 local terms energy: -290.840009 where: bonds (distance) C4'-P energy: -56.514 bonds (distance) P-C4' energy: -53.189 flat angles C4'-P-C4' energy: -68.478 flat angles P-C4'-P energy: -38.821 tors. eta vs tors. theta energy: -73.839 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -965.029514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.029514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.629514 (E_RNA) where: Base-Base interactions energy: -571.572 where: short stacking energy: -228.695 Base-Backbone interact. energy: -3.449 local terms energy: -258.608157 where: bonds (distance) C4'-P energy: -46.582 bonds (distance) P-C4' energy: -51.130 flat angles C4'-P-C4' energy: -61.025 flat angles P-C4'-P energy: -38.428 tors. eta vs tors. theta energy: -61.444 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -882.923429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.923429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.923429 (E_RNA) where: Base-Base interactions energy: -503.450 where: short stacking energy: -231.879 Base-Backbone interact. energy: -0.282 local terms energy: -244.191700 where: bonds (distance) C4'-P energy: -51.264 bonds (distance) P-C4' energy: -53.536 flat angles C4'-P-C4' energy: -54.613 flat angles P-C4'-P energy: -24.169 tors. eta vs tors. theta energy: -60.610 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -852.629110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.629110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.429110 (E_RNA) where: Base-Base interactions energy: -479.043 where: short stacking energy: -197.842 Base-Backbone interact. energy: -0.368 local terms energy: -240.018658 where: bonds (distance) C4'-P energy: -42.201 bonds (distance) P-C4' energy: -51.652 flat angles C4'-P-C4' energy: -54.409 flat angles P-C4'-P energy: -38.810 tors. eta vs tors. theta energy: -52.947 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -882.654501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.654501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.654501 (E_RNA) where: Base-Base interactions energy: -503.446 where: short stacking energy: -213.112 Base-Backbone interact. energy: 0.038 local terms energy: -244.246637 where: bonds (distance) C4'-P energy: -54.862 bonds (distance) P-C4' energy: -50.461 flat angles C4'-P-C4' energy: -48.132 flat angles P-C4'-P energy: -37.436 tors. eta vs tors. theta energy: -53.355 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -765.148255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.148255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.348255 (E_RNA) where: Base-Base interactions energy: -388.892 where: short stacking energy: -163.335 Base-Backbone interact. energy: -0.073 local terms energy: -239.383064 where: bonds (distance) C4'-P energy: -51.090 bonds (distance) P-C4' energy: -47.333 flat angles C4'-P-C4' energy: -53.150 flat angles P-C4'-P energy: -39.333 tors. eta vs tors. theta energy: -48.477 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -751.687269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.687269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.687269 (E_RNA) where: Base-Base interactions energy: -414.896 where: short stacking energy: -176.614 Base-Backbone interact. energy: -0.733 local terms energy: -201.059070 where: bonds (distance) C4'-P energy: -27.622 bonds (distance) P-C4' energy: -50.924 flat angles C4'-P-C4' energy: -39.811 flat angles P-C4'-P energy: -45.405 tors. eta vs tors. theta energy: -37.297 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -725.935190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.935190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.735190 (E_RNA) where: Base-Base interactions energy: -377.117 where: short stacking energy: -162.588 Base-Backbone interact. energy: -0.555 local terms energy: -215.064054 where: bonds (distance) C4'-P energy: -46.211 bonds (distance) P-C4' energy: -44.156 flat angles C4'-P-C4' energy: -43.103 flat angles P-C4'-P energy: -35.153 tors. eta vs tors. theta energy: -46.441 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -1078.519314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.519314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.719314 (E_RNA) where: Base-Base interactions energy: -649.055 where: short stacking energy: -251.115 Base-Backbone interact. energy: -1.100 local terms energy: -291.563490 where: bonds (distance) C4'-P energy: -55.776 bonds (distance) P-C4' energy: -58.530 flat angles C4'-P-C4' energy: -64.031 flat angles P-C4'-P energy: -36.593 tors. eta vs tors. theta energy: -76.634 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -1023.691796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.691796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.491796 (E_RNA) where: Base-Base interactions energy: -601.092 where: short stacking energy: -270.495 Base-Backbone interact. energy: -0.790 local terms energy: -288.609769 where: bonds (distance) C4'-P energy: -45.245 bonds (distance) P-C4' energy: -53.651 flat angles C4'-P-C4' energy: -64.360 flat angles P-C4'-P energy: -47.399 tors. eta vs tors. theta energy: -77.955 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -983.540593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.540593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.540593 (E_RNA) where: Base-Base interactions energy: -557.366 where: short stacking energy: -241.797 Base-Backbone interact. energy: -0.357 local terms energy: -290.817443 where: bonds (distance) C4'-P energy: -62.294 bonds (distance) P-C4' energy: -57.685 flat angles C4'-P-C4' energy: -56.854 flat angles P-C4'-P energy: -42.802 tors. eta vs tors. theta energy: -71.182 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -973.305971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.305971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.305971 (E_RNA) where: Base-Base interactions energy: -574.486 where: short stacking energy: -247.354 Base-Backbone interact. energy: -1.120 local terms energy: -262.699341 where: bonds (distance) C4'-P energy: -47.961 bonds (distance) P-C4' energy: -58.175 flat angles C4'-P-C4' energy: -47.138 flat angles P-C4'-P energy: -40.359 tors. eta vs tors. theta energy: -69.067 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -884.954856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.954856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.954856 (E_RNA) where: Base-Base interactions energy: -496.845 where: short stacking energy: -244.524 Base-Backbone interact. energy: -0.911 local terms energy: -252.199219 where: bonds (distance) C4'-P energy: -60.235 bonds (distance) P-C4' energy: -52.233 flat angles C4'-P-C4' energy: -54.599 flat angles P-C4'-P energy: -19.651 tors. eta vs tors. theta energy: -65.482 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -895.643092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.643092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.443092 (E_RNA) where: Base-Base interactions energy: -505.261 where: short stacking energy: -206.321 Base-Backbone interact. energy: -0.689 local terms energy: -256.493573 where: bonds (distance) C4'-P energy: -44.322 bonds (distance) P-C4' energy: -52.712 flat angles C4'-P-C4' energy: -56.314 flat angles P-C4'-P energy: -38.138 tors. eta vs tors. theta energy: -65.008 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -831.214434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.214434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.014434 (E_RNA) where: Base-Base interactions energy: -451.124 where: short stacking energy: -178.110 Base-Backbone interact. energy: -0.726 local terms energy: -246.164768 where: bonds (distance) C4'-P energy: -44.757 bonds (distance) P-C4' energy: -55.196 flat angles C4'-P-C4' energy: -58.561 flat angles P-C4'-P energy: -40.039 tors. eta vs tors. theta energy: -47.613 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -772.828226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.828226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.828226 (E_RNA) where: Base-Base interactions energy: -419.585 where: short stacking energy: -186.431 Base-Backbone interact. energy: -0.191 local terms energy: -218.052298 where: bonds (distance) C4'-P energy: -49.786 bonds (distance) P-C4' energy: -48.409 flat angles C4'-P-C4' energy: -46.360 flat angles P-C4'-P energy: -28.091 tors. eta vs tors. theta energy: -45.406 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -749.468370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.468370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.868371 (E_RNA) where: Base-Base interactions energy: -414.086 where: short stacking energy: -164.042 Base-Backbone interact. energy: -0.645 local terms energy: -205.138157 where: bonds (distance) C4'-P energy: -47.892 bonds (distance) P-C4' energy: -49.952 flat angles C4'-P-C4' energy: -47.650 flat angles P-C4'-P energy: -19.484 tors. eta vs tors. theta energy: -40.161 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -719.536506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.536506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.336506 (E_RNA) where: Base-Base interactions energy: -383.193 where: short stacking energy: -158.537 Base-Backbone interact. energy: -0.234 local terms energy: -202.909256 where: bonds (distance) C4'-P energy: -47.084 bonds (distance) P-C4' energy: -51.621 flat angles C4'-P-C4' energy: -44.596 flat angles P-C4'-P energy: -28.540 tors. eta vs tors. theta energy: -31.069 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -1080.868522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.868522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.868522 (E_RNA) where: Base-Base interactions energy: -660.936 where: short stacking energy: -255.149 Base-Backbone interact. energy: -1.856 local terms energy: -283.076446 where: bonds (distance) C4'-P energy: -51.301 bonds (distance) P-C4' energy: -58.128 flat angles C4'-P-C4' energy: -58.677 flat angles P-C4'-P energy: -40.421 tors. eta vs tors. theta energy: -74.550 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -1044.875185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.875185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.875185 (E_RNA) where: Base-Base interactions energy: -612.076 where: short stacking energy: -268.169 Base-Backbone interact. energy: -0.381 local terms energy: -297.417730 where: bonds (distance) C4'-P energy: -50.869 bonds (distance) P-C4' energy: -57.700 flat angles C4'-P-C4' energy: -63.486 flat angles P-C4'-P energy: -44.968 tors. eta vs tors. theta energy: -80.395 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -992.162445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.162445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.162445 (E_RNA) where: Base-Base interactions energy: -583.666 where: short stacking energy: -256.469 Base-Backbone interact. energy: -1.028 local terms energy: -272.468727 where: bonds (distance) C4'-P energy: -62.491 bonds (distance) P-C4' energy: -46.933 flat angles C4'-P-C4' energy: -60.097 flat angles P-C4'-P energy: -33.270 tors. eta vs tors. theta energy: -69.677 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -967.067195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.067195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.067195 (E_RNA) where: Base-Base interactions energy: -569.181 where: short stacking energy: -236.263 Base-Backbone interact. energy: 0.823 local terms energy: -263.709522 where: bonds (distance) C4'-P energy: -45.172 bonds (distance) P-C4' energy: -56.133 flat angles C4'-P-C4' energy: -56.296 flat angles P-C4'-P energy: -37.978 tors. eta vs tors. theta energy: -68.132 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -941.010375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.010375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.210375 (E_RNA) where: Base-Base interactions energy: -544.652 where: short stacking energy: -232.947 Base-Backbone interact. energy: 0.275 local terms energy: -259.834064 where: bonds (distance) C4'-P energy: -49.881 bonds (distance) P-C4' energy: -62.044 flat angles C4'-P-C4' energy: -63.449 flat angles P-C4'-P energy: -22.551 tors. eta vs tors. theta energy: -61.908 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -861.226823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.226823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.226823 (E_RNA) where: Base-Base interactions energy: -486.845 where: short stacking energy: -219.369 Base-Backbone interact. energy: -0.469 local terms energy: -238.912778 where: bonds (distance) C4'-P energy: -52.177 bonds (distance) P-C4' energy: -50.090 flat angles C4'-P-C4' energy: -52.738 flat angles P-C4'-P energy: -31.190 tors. eta vs tors. theta energy: -52.717 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -840.446180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.446180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.646180 (E_RNA) where: Base-Base interactions energy: -473.553 where: short stacking energy: -203.177 Base-Backbone interact. energy: 4.322 local terms energy: -234.414813 where: bonds (distance) C4'-P energy: -44.893 bonds (distance) P-C4' energy: -41.381 flat angles C4'-P-C4' energy: -52.850 flat angles P-C4'-P energy: -36.210 tors. eta vs tors. theta energy: -59.081 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -765.025382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.025382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.425382 (E_RNA) where: Base-Base interactions energy: -412.825 where: short stacking energy: -174.160 Base-Backbone interact. energy: -1.023 local terms energy: -221.577537 where: bonds (distance) C4'-P energy: -52.845 bonds (distance) P-C4' energy: -43.753 flat angles C4'-P-C4' energy: -56.003 flat angles P-C4'-P energy: -21.911 tors. eta vs tors. theta energy: -47.066 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -741.280506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.280506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.680506 (E_RNA) where: Base-Base interactions energy: -399.515 where: short stacking energy: -159.082 Base-Backbone interact. energy: -2.214 local terms energy: -209.951410 where: bonds (distance) C4'-P energy: -42.658 bonds (distance) P-C4' energy: -54.830 flat angles C4'-P-C4' energy: -53.803 flat angles P-C4'-P energy: -26.331 tors. eta vs tors. theta energy: -32.329 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -730.749417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.749417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.549417 (E_RNA) where: Base-Base interactions energy: -393.383 where: short stacking energy: -171.971 Base-Backbone interact. energy: 0.184 local terms energy: -204.350380 where: bonds (distance) C4'-P energy: -55.650 bonds (distance) P-C4' energy: -48.282 flat angles C4'-P-C4' energy: -46.365 flat angles P-C4'-P energy: -21.402 tors. eta vs tors. theta energy: -32.651 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -1080.122064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.122064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.322064 (E_RNA) where: Base-Base interactions energy: -635.489 where: short stacking energy: -274.960 Base-Backbone interact. energy: -0.455 local terms energy: -307.378701 where: bonds (distance) C4'-P energy: -54.359 bonds (distance) P-C4' energy: -57.185 flat angles C4'-P-C4' energy: -69.452 flat angles P-C4'-P energy: -46.260 tors. eta vs tors. theta energy: -80.123 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -1049.504330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.504330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.304330 (E_RNA) where: Base-Base interactions energy: -612.617 where: short stacking energy: -275.727 Base-Backbone interact. energy: 0.085 local terms energy: -303.772301 where: bonds (distance) C4'-P energy: -56.507 bonds (distance) P-C4' energy: -63.006 flat angles C4'-P-C4' energy: -62.628 flat angles P-C4'-P energy: -36.235 tors. eta vs tors. theta energy: -85.396 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -991.470690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.470690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.470690 (E_RNA) where: Base-Base interactions energy: -578.894 where: short stacking energy: -249.891 Base-Backbone interact. energy: -0.053 local terms energy: -277.523589 where: bonds (distance) C4'-P energy: -61.808 bonds (distance) P-C4' energy: -60.968 flat angles C4'-P-C4' energy: -57.408 flat angles P-C4'-P energy: -32.139 tors. eta vs tors. theta energy: -65.200 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -954.746114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.746114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.546114 (E_RNA) where: Base-Base interactions energy: -550.147 where: short stacking energy: -228.315 Base-Backbone interact. energy: -0.406 local terms energy: -270.992732 where: bonds (distance) C4'-P energy: -57.241 bonds (distance) P-C4' energy: -54.469 flat angles C4'-P-C4' energy: -60.597 flat angles P-C4'-P energy: -36.970 tors. eta vs tors. theta energy: -61.715 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -914.295136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.295136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.095136 (E_RNA) where: Base-Base interactions energy: -515.716 where: short stacking energy: -241.750 Base-Backbone interact. energy: -1.292 local terms energy: -264.087165 where: bonds (distance) C4'-P energy: -45.394 bonds (distance) P-C4' energy: -58.826 flat angles C4'-P-C4' energy: -50.138 flat angles P-C4'-P energy: -44.327 tors. eta vs tors. theta energy: -65.401 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -887.384493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.384493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.184493 (E_RNA) where: Base-Base interactions energy: -510.436 where: short stacking energy: -232.789 Base-Backbone interact. energy: -1.146 local terms energy: -242.602407 where: bonds (distance) C4'-P energy: -39.404 bonds (distance) P-C4' energy: -43.445 flat angles C4'-P-C4' energy: -61.893 flat angles P-C4'-P energy: -33.018 tors. eta vs tors. theta energy: -64.843 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -831.920700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.920700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.920700 (E_RNA) where: Base-Base interactions energy: -455.222 where: short stacking energy: -196.706 Base-Backbone interact. energy: 0.180 local terms energy: -241.878441 where: bonds (distance) C4'-P energy: -45.152 bonds (distance) P-C4' energy: -55.868 flat angles C4'-P-C4' energy: -56.962 flat angles P-C4'-P energy: -30.017 tors. eta vs tors. theta energy: -53.878 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -762.457437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.457437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.457437 (E_RNA) where: Base-Base interactions energy: -401.406 where: short stacking energy: -165.682 Base-Backbone interact. energy: -0.581 local terms energy: -225.470918 where: bonds (distance) C4'-P energy: -44.913 bonds (distance) P-C4' energy: -49.830 flat angles C4'-P-C4' energy: -58.812 flat angles P-C4'-P energy: -28.769 tors. eta vs tors. theta energy: -43.147 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -774.190066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.190066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.390066 (E_RNA) where: Base-Base interactions energy: -414.306 where: short stacking energy: -184.430 Base-Backbone interact. energy: 2.041 local terms energy: -225.124797 where: bonds (distance) C4'-P energy: -43.914 bonds (distance) P-C4' energy: -44.311 flat angles C4'-P-C4' energy: -56.661 flat angles P-C4'-P energy: -31.985 tors. eta vs tors. theta energy: -48.253 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -761.413400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.413400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.213400 (E_RNA) where: Base-Base interactions energy: -414.155 where: short stacking energy: -185.030 Base-Backbone interact. energy: 0.857 local terms energy: -214.915247 where: bonds (distance) C4'-P energy: -52.989 bonds (distance) P-C4' energy: -42.461 flat angles C4'-P-C4' energy: -51.521 flat angles P-C4'-P energy: -27.330 tors. eta vs tors. theta energy: -40.614 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -1057.035686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.035686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.235686 (E_RNA) where: Base-Base interactions energy: -610.953 where: short stacking energy: -275.218 Base-Backbone interact. energy: -1.579 local terms energy: -307.703810 where: bonds (distance) C4'-P energy: -54.398 bonds (distance) P-C4' energy: -52.738 flat angles C4'-P-C4' energy: -70.101 flat angles P-C4'-P energy: -41.461 tors. eta vs tors. theta energy: -89.007 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -1070.968240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.968240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.168240 (E_RNA) where: Base-Base interactions energy: -645.606 where: short stacking energy: -247.738 Base-Backbone interact. energy: -1.721 local terms energy: -286.841371 where: bonds (distance) C4'-P energy: -52.219 bonds (distance) P-C4' energy: -59.851 flat angles C4'-P-C4' energy: -59.383 flat angles P-C4'-P energy: -40.400 tors. eta vs tors. theta energy: -74.989 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -964.351007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.351007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.351007 (E_RNA) where: Base-Base interactions energy: -557.147 where: short stacking energy: -235.638 Base-Backbone interact. energy: -0.394 local terms energy: -271.809636 where: bonds (distance) C4'-P energy: -54.413 bonds (distance) P-C4' energy: -51.211 flat angles C4'-P-C4' energy: -63.209 flat angles P-C4'-P energy: -37.352 tors. eta vs tors. theta energy: -65.624 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -948.766058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.766058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.566058 (E_RNA) where: Base-Base interactions energy: -550.359 where: short stacking energy: -234.283 Base-Backbone interact. energy: -2.624 local terms energy: -262.582584 where: bonds (distance) C4'-P energy: -58.208 bonds (distance) P-C4' energy: -51.122 flat angles C4'-P-C4' energy: -57.219 flat angles P-C4'-P energy: -30.572 tors. eta vs tors. theta energy: -65.462 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -900.077670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.077670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.077670 (E_RNA) where: Base-Base interactions energy: -496.299 where: short stacking energy: -230.513 Base-Backbone interact. energy: -0.512 local terms energy: -268.266595 where: bonds (distance) C4'-P energy: -42.753 bonds (distance) P-C4' energy: -59.941 flat angles C4'-P-C4' energy: -58.203 flat angles P-C4'-P energy: -44.529 tors. eta vs tors. theta energy: -62.841 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -895.308736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.308736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.508736 (E_RNA) where: Base-Base interactions energy: -493.373 where: short stacking energy: -205.347 Base-Backbone interact. energy: 0.968 local terms energy: -266.104015 where: bonds (distance) C4'-P energy: -61.715 bonds (distance) P-C4' energy: -54.473 flat angles C4'-P-C4' energy: -50.450 flat angles P-C4'-P energy: -40.725 tors. eta vs tors. theta energy: -58.740 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -870.762481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.762481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.962481 (E_RNA) where: Base-Base interactions energy: -499.146 where: short stacking energy: -196.250 Base-Backbone interact. energy: -1.745 local terms energy: -233.071190 where: bonds (distance) C4'-P energy: -41.775 bonds (distance) P-C4' energy: -43.151 flat angles C4'-P-C4' energy: -54.872 flat angles P-C4'-P energy: -33.369 tors. eta vs tors. theta energy: -59.904 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -764.214477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.214477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.014477 (E_RNA) where: Base-Base interactions energy: -405.808 where: short stacking energy: -171.443 Base-Backbone interact. energy: -1.743 local terms energy: -223.463248 where: bonds (distance) C4'-P energy: -60.180 bonds (distance) P-C4' energy: -48.397 flat angles C4'-P-C4' energy: -42.868 flat angles P-C4'-P energy: -32.728 tors. eta vs tors. theta energy: -39.289 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -741.286922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.286922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.086922 (E_RNA) where: Base-Base interactions energy: -406.910 where: short stacking energy: -174.488 Base-Backbone interact. energy: -0.689 local terms energy: -200.487988 where: bonds (distance) C4'-P energy: -36.148 bonds (distance) P-C4' energy: -52.565 flat angles C4'-P-C4' energy: -42.315 flat angles P-C4'-P energy: -32.339 tors. eta vs tors. theta energy: -37.121 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -736.209840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.209840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.209840 (E_RNA) where: Base-Base interactions energy: -398.391 where: short stacking energy: -158.285 Base-Backbone interact. energy: -0.506 local terms energy: -202.313059 where: bonds (distance) C4'-P energy: -31.583 bonds (distance) P-C4' energy: -45.748 flat angles C4'-P-C4' energy: -47.964 flat angles P-C4'-P energy: -33.590 tors. eta vs tors. theta energy: -43.428 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -1056.776864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.776864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.176864 (E_RNA) where: Base-Base interactions energy: -628.825 where: short stacking energy: -274.868 Base-Backbone interact. energy: -0.424 local terms energy: -297.927339 where: bonds (distance) C4'-P energy: -53.304 bonds (distance) P-C4' energy: -55.744 flat angles C4'-P-C4' energy: -66.117 flat angles P-C4'-P energy: -40.903 tors. eta vs tors. theta energy: -81.860 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -1053.805054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.805054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.605054 (E_RNA) where: Base-Base interactions energy: -632.505 where: short stacking energy: -269.460 Base-Backbone interact. energy: -2.052 local terms energy: -286.048252 where: bonds (distance) C4'-P energy: -55.034 bonds (distance) P-C4' energy: -54.053 flat angles C4'-P-C4' energy: -60.944 flat angles P-C4'-P energy: -43.902 tors. eta vs tors. theta energy: -72.115 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -957.442518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.442518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.442518 (E_RNA) where: Base-Base interactions energy: -567.168 where: short stacking energy: -235.616 Base-Backbone interact. energy: 2.000 local terms energy: -257.275058 where: bonds (distance) C4'-P energy: -50.828 bonds (distance) P-C4' energy: -47.935 flat angles C4'-P-C4' energy: -59.027 flat angles P-C4'-P energy: -36.048 tors. eta vs tors. theta energy: -63.438 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -953.067787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.067787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.267787 (E_RNA) where: Base-Base interactions energy: -543.172 where: short stacking energy: -243.286 Base-Backbone interact. energy: -0.290 local terms energy: -272.805885 where: bonds (distance) C4'-P energy: -52.542 bonds (distance) P-C4' energy: -58.768 flat angles C4'-P-C4' energy: -57.602 flat angles P-C4'-P energy: -34.949 tors. eta vs tors. theta energy: -68.945 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -931.201009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.201009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.201009 (E_RNA) where: Base-Base interactions energy: -544.957 where: short stacking energy: -226.864 Base-Backbone interact. energy: -1.352 local terms energy: -249.892100 where: bonds (distance) C4'-P energy: -35.385 bonds (distance) P-C4' energy: -57.809 flat angles C4'-P-C4' energy: -57.287 flat angles P-C4'-P energy: -40.392 tors. eta vs tors. theta energy: -59.019 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -866.480352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.480352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.480352 (E_RNA) where: Base-Base interactions energy: -491.134 where: short stacking energy: -206.599 Base-Backbone interact. energy: -1.633 local terms energy: -238.713563 where: bonds (distance) C4'-P energy: -51.657 bonds (distance) P-C4' energy: -46.019 flat angles C4'-P-C4' energy: -48.257 flat angles P-C4'-P energy: -33.003 tors. eta vs tors. theta energy: -59.777 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -828.490249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.490249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.490249 (E_RNA) where: Base-Base interactions energy: -468.271 where: short stacking energy: -187.934 Base-Backbone interact. energy: -1.220 local terms energy: -223.998933 where: bonds (distance) C4'-P energy: -39.237 bonds (distance) P-C4' energy: -51.800 flat angles C4'-P-C4' energy: -52.185 flat angles P-C4'-P energy: -25.900 tors. eta vs tors. theta energy: -54.877 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -792.242128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.242128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.442128 (E_RNA) where: Base-Base interactions energy: -416.119 where: short stacking energy: -187.199 Base-Backbone interact. energy: -1.108 local terms energy: -247.214825 where: bonds (distance) C4'-P energy: -54.314 bonds (distance) P-C4' energy: -53.319 flat angles C4'-P-C4' energy: -51.933 flat angles P-C4'-P energy: -37.747 tors. eta vs tors. theta energy: -49.902 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -752.057293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.057293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.657293 (E_RNA) where: Base-Base interactions energy: -407.618 where: short stacking energy: -156.750 Base-Backbone interact. energy: 1.051 local terms energy: -214.090898 where: bonds (distance) C4'-P energy: -48.326 bonds (distance) P-C4' energy: -49.555 flat angles C4'-P-C4' energy: -50.669 flat angles P-C4'-P energy: -29.156 tors. eta vs tors. theta energy: -36.384 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -743.064918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.064918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.664918 (E_RNA) where: Base-Base interactions energy: -407.776 where: short stacking energy: -165.764 Base-Backbone interact. energy: 0.669 local terms energy: -204.558426 where: bonds (distance) C4'-P energy: -44.061 bonds (distance) P-C4' energy: -40.758 flat angles C4'-P-C4' energy: -46.106 flat angles P-C4'-P energy: -37.123 tors. eta vs tors. theta energy: -36.510 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -1092.921419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.921419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.121419 (E_RNA) where: Base-Base interactions energy: -661.322 where: short stacking energy: -262.878 Base-Backbone interact. energy: -0.779 local terms energy: -294.020854 where: bonds (distance) C4'-P energy: -48.061 bonds (distance) P-C4' energy: -59.577 flat angles C4'-P-C4' energy: -67.715 flat angles P-C4'-P energy: -41.855 tors. eta vs tors. theta energy: -76.813 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -1023.033604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.033604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.233604 (E_RNA) where: Base-Base interactions energy: -590.892 where: short stacking energy: -259.034 Base-Backbone interact. energy: -0.158 local terms energy: -295.184189 where: bonds (distance) C4'-P energy: -60.511 bonds (distance) P-C4' energy: -58.703 flat angles C4'-P-C4' energy: -55.347 flat angles P-C4'-P energy: -36.648 tors. eta vs tors. theta energy: -83.976 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -963.764642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.764642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.364642 (E_RNA) where: Base-Base interactions energy: -567.022 where: short stacking energy: -237.522 Base-Backbone interact. energy: -0.484 local terms energy: -264.857823 where: bonds (distance) C4'-P energy: -50.441 bonds (distance) P-C4' energy: -53.872 flat angles C4'-P-C4' energy: -60.422 flat angles P-C4'-P energy: -33.712 tors. eta vs tors. theta energy: -66.412 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -950.812415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.812415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.012415 (E_RNA) where: Base-Base interactions energy: -552.026 where: short stacking energy: -238.577 Base-Backbone interact. energy: -2.201 local terms energy: -259.784812 where: bonds (distance) C4'-P energy: -36.603 bonds (distance) P-C4' energy: -52.421 flat angles C4'-P-C4' energy: -56.457 flat angles P-C4'-P energy: -44.368 tors. eta vs tors. theta energy: -69.935 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -958.494525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.494525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.694525 (E_RNA) where: Base-Base interactions energy: -566.861 where: short stacking energy: -256.532 Base-Backbone interact. energy: -0.392 local terms energy: -254.442016 where: bonds (distance) C4'-P energy: -42.225 bonds (distance) P-C4' energy: -56.928 flat angles C4'-P-C4' energy: -56.721 flat angles P-C4'-P energy: -38.757 tors. eta vs tors. theta energy: -59.811 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -829.056223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.056223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.856223 (E_RNA) where: Base-Base interactions energy: -465.987 where: short stacking energy: -179.763 Base-Backbone interact. energy: 2.768 local terms energy: -232.637182 where: bonds (distance) C4'-P energy: -41.585 bonds (distance) P-C4' energy: -53.715 flat angles C4'-P-C4' energy: -55.563 flat angles P-C4'-P energy: -35.133 tors. eta vs tors. theta energy: -46.641 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -824.876372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.876372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.876372 (E_RNA) where: Base-Base interactions energy: -451.346 where: short stacking energy: -189.517 Base-Backbone interact. energy: 0.979 local terms energy: -239.509594 where: bonds (distance) C4'-P energy: -42.124 bonds (distance) P-C4' energy: -54.286 flat angles C4'-P-C4' energy: -58.108 flat angles P-C4'-P energy: -29.054 tors. eta vs tors. theta energy: -55.938 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -787.862135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.862135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.462135 (E_RNA) where: Base-Base interactions energy: -455.522 where: short stacking energy: -168.880 Base-Backbone interact. energy: -0.417 local terms energy: -200.522929 where: bonds (distance) C4'-P energy: -43.175 bonds (distance) P-C4' energy: -47.653 flat angles C4'-P-C4' energy: -37.631 flat angles P-C4'-P energy: -26.972 tors. eta vs tors. theta energy: -45.093 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -766.956524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.956524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.756524 (E_RNA) where: Base-Base interactions energy: -435.601 where: short stacking energy: -189.201 Base-Backbone interact. energy: 1.904 local terms energy: -200.059591 where: bonds (distance) C4'-P energy: -31.100 bonds (distance) P-C4' energy: -49.907 flat angles C4'-P-C4' energy: -57.771 flat angles P-C4'-P energy: -22.209 tors. eta vs tors. theta energy: -39.072 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -742.311551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.311551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.111551 (E_RNA) where: Base-Base interactions energy: -406.838 where: short stacking energy: -174.711 Base-Backbone interact. energy: -1.412 local terms energy: -200.861448 where: bonds (distance) C4'-P energy: -48.950 bonds (distance) P-C4' energy: -45.214 flat angles C4'-P-C4' energy: -48.783 flat angles P-C4'-P energy: -28.456 tors. eta vs tors. theta energy: -29.458 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -1090.452766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.452766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.452766 (E_RNA) where: Base-Base interactions energy: -648.684 where: short stacking energy: -258.589 Base-Backbone interact. energy: -0.517 local terms energy: -306.251999 where: bonds (distance) C4'-P energy: -56.472 bonds (distance) P-C4' energy: -55.099 flat angles C4'-P-C4' energy: -63.189 flat angles P-C4'-P energy: -51.339 tors. eta vs tors. theta energy: -80.153 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -1035.470476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.470476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.670476 (E_RNA) where: Base-Base interactions energy: -611.617 where: short stacking energy: -261.308 Base-Backbone interact. energy: -0.807 local terms energy: -286.246057 where: bonds (distance) C4'-P energy: -48.536 bonds (distance) P-C4' energy: -53.397 flat angles C4'-P-C4' energy: -59.883 flat angles P-C4'-P energy: -37.762 tors. eta vs tors. theta energy: -86.668 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -987.079924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.079924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.279924 (E_RNA) where: Base-Base interactions energy: -576.155 where: short stacking energy: -245.043 Base-Backbone interact. energy: 1.182 local terms energy: -275.306919 where: bonds (distance) C4'-P energy: -51.625 bonds (distance) P-C4' energy: -56.583 flat angles C4'-P-C4' energy: -52.630 flat angles P-C4'-P energy: -41.152 tors. eta vs tors. theta energy: -73.317 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -1002.598962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.598962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.798962 (E_RNA) where: Base-Base interactions energy: -583.230 where: short stacking energy: -244.933 Base-Backbone interact. energy: -0.568 local terms energy: -282.001024 where: bonds (distance) C4'-P energy: -54.714 bonds (distance) P-C4' energy: -60.727 flat angles C4'-P-C4' energy: -63.476 flat angles P-C4'-P energy: -33.602 tors. eta vs tors. theta energy: -69.483 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -876.847528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.847528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.247528 (E_RNA) where: Base-Base interactions energy: -497.997 where: short stacking energy: -225.947 Base-Backbone interact. energy: -2.779 local terms energy: -246.471393 where: bonds (distance) C4'-P energy: -47.855 bonds (distance) P-C4' energy: -51.164 flat angles C4'-P-C4' energy: -56.152 flat angles P-C4'-P energy: -35.254 tors. eta vs tors. theta energy: -56.047 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -863.801031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.801031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.001031 (E_RNA) where: Base-Base interactions energy: -497.165 where: short stacking energy: -217.999 Base-Backbone interact. energy: 1.438 local terms energy: -231.273918 where: bonds (distance) C4'-P energy: -41.898 bonds (distance) P-C4' energy: -36.243 flat angles C4'-P-C4' energy: -58.289 flat angles P-C4'-P energy: -36.721 tors. eta vs tors. theta energy: -58.123 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -836.139450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.139450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.539450 (E_RNA) where: Base-Base interactions energy: -476.161 where: short stacking energy: -190.273 Base-Backbone interact. energy: -0.992 local terms energy: -229.386745 where: bonds (distance) C4'-P energy: -39.221 bonds (distance) P-C4' energy: -47.966 flat angles C4'-P-C4' energy: -51.792 flat angles P-C4'-P energy: -35.898 tors. eta vs tors. theta energy: -54.511 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -779.455228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.455228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.055228 (E_RNA) where: Base-Base interactions energy: -439.298 where: short stacking energy: -184.262 Base-Backbone interact. energy: -1.787 local terms energy: -206.970764 where: bonds (distance) C4'-P energy: -45.140 bonds (distance) P-C4' energy: -49.365 flat angles C4'-P-C4' energy: -40.558 flat angles P-C4'-P energy: -26.776 tors. eta vs tors. theta energy: -45.132 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -744.363843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.363843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.363843 (E_RNA) where: Base-Base interactions energy: -423.928 where: short stacking energy: -176.148 Base-Backbone interact. energy: -1.024 local terms energy: -184.411584 where: bonds (distance) C4'-P energy: -36.591 bonds (distance) P-C4' energy: -37.797 flat angles C4'-P-C4' energy: -40.095 flat angles P-C4'-P energy: -22.436 tors. eta vs tors. theta energy: -47.492 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -732.243224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.243224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.043224 (E_RNA) where: Base-Base interactions energy: -383.926 where: short stacking energy: -164.064 Base-Backbone interact. energy: -1.011 local terms energy: -214.107033 where: bonds (distance) C4'-P energy: -44.776 bonds (distance) P-C4' energy: -49.545 flat angles C4'-P-C4' energy: -49.228 flat angles P-C4'-P energy: -36.287 tors. eta vs tors. theta energy: -34.271 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -1054.027341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.027341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.227341 (E_RNA) where: Base-Base interactions energy: -617.709 where: short stacking energy: -263.274 Base-Backbone interact. energy: -0.360 local terms energy: -299.158498 where: bonds (distance) C4'-P energy: -56.323 bonds (distance) P-C4' energy: -57.429 flat angles C4'-P-C4' energy: -59.255 flat angles P-C4'-P energy: -44.714 tors. eta vs tors. theta energy: -81.437 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -1087.636732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.636732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.636732 (E_RNA) where: Base-Base interactions energy: -648.620 where: short stacking energy: -247.788 Base-Backbone interact. energy: -0.297 local terms energy: -303.719623 where: bonds (distance) C4'-P energy: -60.695 bonds (distance) P-C4' energy: -55.157 flat angles C4'-P-C4' energy: -66.216 flat angles P-C4'-P energy: -43.923 tors. eta vs tors. theta energy: -77.729 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -998.574533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.574533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.574533 (E_RNA) where: Base-Base interactions energy: -591.527 where: short stacking energy: -258.011 Base-Backbone interact. energy: -0.549 local terms energy: -271.498379 where: bonds (distance) C4'-P energy: -54.281 bonds (distance) P-C4' energy: -57.276 flat angles C4'-P-C4' energy: -56.221 flat angles P-C4'-P energy: -39.232 tors. eta vs tors. theta energy: -64.487 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -934.375617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.375617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.575617 (E_RNA) where: Base-Base interactions energy: -535.389 where: short stacking energy: -226.018 Base-Backbone interact. energy: -0.002 local terms energy: -262.184536 where: bonds (distance) C4'-P energy: -46.845 bonds (distance) P-C4' energy: -56.246 flat angles C4'-P-C4' energy: -53.367 flat angles P-C4'-P energy: -40.222 tors. eta vs tors. theta energy: -65.504 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -886.742841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.742841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.342841 (E_RNA) where: Base-Base interactions energy: -509.521 where: short stacking energy: -222.468 Base-Backbone interact. energy: -0.521 local terms energy: -245.300768 where: bonds (distance) C4'-P energy: -38.900 bonds (distance) P-C4' energy: -54.182 flat angles C4'-P-C4' energy: -58.738 flat angles P-C4'-P energy: -40.360 tors. eta vs tors. theta energy: -53.120 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -857.376761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.376761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.376761 (E_RNA) where: Base-Base interactions energy: -479.698 where: short stacking energy: -206.572 Base-Backbone interact. energy: -1.428 local terms energy: -241.250215 where: bonds (distance) C4'-P energy: -49.409 bonds (distance) P-C4' energy: -50.938 flat angles C4'-P-C4' energy: -48.394 flat angles P-C4'-P energy: -41.601 tors. eta vs tors. theta energy: -50.909 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -828.473599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.473599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.473599 (E_RNA) where: Base-Base interactions energy: -451.846 where: short stacking energy: -182.503 Base-Backbone interact. energy: -2.573 local terms energy: -239.054090 where: bonds (distance) C4'-P energy: -51.692 bonds (distance) P-C4' energy: -56.400 flat angles C4'-P-C4' energy: -52.843 flat angles P-C4'-P energy: -38.060 tors. eta vs tors. theta energy: -40.059 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -770.857306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.857306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.857306 (E_RNA) where: Base-Base interactions energy: -430.333 where: short stacking energy: -174.065 Base-Backbone interact. energy: 0.582 local terms energy: -206.106446 where: bonds (distance) C4'-P energy: -47.031 bonds (distance) P-C4' energy: -43.192 flat angles C4'-P-C4' energy: -51.782 flat angles P-C4'-P energy: -28.297 tors. eta vs tors. theta energy: -35.806 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -774.436194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.436194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.836194 (E_RNA) where: Base-Base interactions energy: -414.150 where: short stacking energy: -184.581 Base-Backbone interact. energy: -0.815 local terms energy: -229.871239 where: bonds (distance) C4'-P energy: -55.271 bonds (distance) P-C4' energy: -42.486 flat angles C4'-P-C4' energy: -43.420 flat angles P-C4'-P energy: -32.334 tors. eta vs tors. theta energy: -56.359 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -706.335123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.335123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.335123 (E_RNA) where: Base-Base interactions energy: -392.598 where: short stacking energy: -160.936 Base-Backbone interact. energy: -1.103 local terms energy: -177.634138 where: bonds (distance) C4'-P energy: -33.869 bonds (distance) P-C4' energy: -46.225 flat angles C4'-P-C4' energy: -37.482 flat angles P-C4'-P energy: -27.964 tors. eta vs tors. theta energy: -32.095 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -1044.534303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.534303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.134303 (E_RNA) where: Base-Base interactions energy: -609.236 where: short stacking energy: -260.215 Base-Backbone interact. energy: 0.302 local terms energy: -304.199798 where: bonds (distance) C4'-P energy: -58.547 bonds (distance) P-C4' energy: -60.634 flat angles C4'-P-C4' energy: -64.241 flat angles P-C4'-P energy: -45.154 tors. eta vs tors. theta energy: -75.624 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -1069.475543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.475543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.675543 (E_RNA) where: Base-Base interactions energy: -641.155 where: short stacking energy: -251.255 Base-Backbone interact. energy: -0.771 local terms energy: -290.749774 where: bonds (distance) C4'-P energy: -60.192 bonds (distance) P-C4' energy: -49.433 flat angles C4'-P-C4' energy: -65.021 flat angles P-C4'-P energy: -39.630 tors. eta vs tors. theta energy: -76.474 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -988.449135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.449135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.449135 (E_RNA) where: Base-Base interactions energy: -582.232 where: short stacking energy: -248.627 Base-Backbone interact. energy: 0.317 local terms energy: -271.533602 where: bonds (distance) C4'-P energy: -47.870 bonds (distance) P-C4' energy: -51.617 flat angles C4'-P-C4' energy: -62.146 flat angles P-C4'-P energy: -37.444 tors. eta vs tors. theta energy: -72.456 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -901.300935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.300935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.500935 (E_RNA) where: Base-Base interactions energy: -501.915 where: short stacking energy: -232.451 Base-Backbone interact. energy: -0.246 local terms energy: -262.340333 where: bonds (distance) C4'-P energy: -55.983 bonds (distance) P-C4' energy: -60.090 flat angles C4'-P-C4' energy: -53.267 flat angles P-C4'-P energy: -39.787 tors. eta vs tors. theta energy: -53.214 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -923.566923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.566923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.766923 (E_RNA) where: Base-Base interactions energy: -519.337 where: short stacking energy: -231.631 Base-Backbone interact. energy: 0.988 local terms energy: -268.417373 where: bonds (distance) C4'-P energy: -51.884 bonds (distance) P-C4' energy: -53.525 flat angles C4'-P-C4' energy: -61.678 flat angles P-C4'-P energy: -36.737 tors. eta vs tors. theta energy: -64.593 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -888.709197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.709197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.509197 (E_RNA) where: Base-Base interactions energy: -500.738 where: short stacking energy: -217.990 Base-Backbone interact. energy: -1.183 local terms energy: -253.588535 where: bonds (distance) C4'-P energy: -53.501 bonds (distance) P-C4' energy: -53.739 flat angles C4'-P-C4' energy: -62.513 flat angles P-C4'-P energy: -29.870 tors. eta vs tors. theta energy: -53.966 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -832.474798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.474798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.674798 (E_RNA) where: Base-Base interactions energy: -445.197 where: short stacking energy: -180.752 Base-Backbone interact. energy: -1.754 local terms energy: -248.723209 where: bonds (distance) C4'-P energy: -45.859 bonds (distance) P-C4' energy: -62.081 flat angles C4'-P-C4' energy: -49.122 flat angles P-C4'-P energy: -37.705 tors. eta vs tors. theta energy: -53.956 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -764.103912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.103912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.903912 (E_RNA) where: Base-Base interactions energy: -411.054 where: short stacking energy: -189.971 Base-Backbone interact. energy: 1.801 local terms energy: -221.650692 where: bonds (distance) C4'-P energy: -47.902 bonds (distance) P-C4' energy: -41.834 flat angles C4'-P-C4' energy: -51.133 flat angles P-C4'-P energy: -29.284 tors. eta vs tors. theta energy: -51.497 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -757.711092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.711092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.911092 (E_RNA) where: Base-Base interactions energy: -411.078 where: short stacking energy: -175.485 Base-Backbone interact. energy: -0.950 local terms energy: -208.883081 where: bonds (distance) C4'-P energy: -37.400 bonds (distance) P-C4' energy: -55.438 flat angles C4'-P-C4' energy: -48.277 flat angles P-C4'-P energy: -29.290 tors. eta vs tors. theta energy: -38.478 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -720.101053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.101053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.101053 (E_RNA) where: Base-Base interactions energy: -386.332 where: short stacking energy: -147.961 Base-Backbone interact. energy: -0.247 local terms energy: -198.521431 where: bonds (distance) C4'-P energy: -53.383 bonds (distance) P-C4' energy: -50.543 flat angles C4'-P-C4' energy: -41.142 flat angles P-C4'-P energy: -19.477 tors. eta vs tors. theta energy: -33.976 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -1094.470927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.470927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.670927 (E_RNA) where: Base-Base interactions energy: -643.154 where: short stacking energy: -269.360 Base-Backbone interact. energy: 0.012 local terms energy: -314.528628 where: bonds (distance) C4'-P energy: -57.192 bonds (distance) P-C4' energy: -57.554 flat angles C4'-P-C4' energy: -65.412 flat angles P-C4'-P energy: -50.424 tors. eta vs tors. theta energy: -83.946 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -1033.880060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.880060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.880060 (E_RNA) where: Base-Base interactions energy: -614.644 where: short stacking energy: -259.141 Base-Backbone interact. energy: 1.536 local terms energy: -285.771942 where: bonds (distance) C4'-P energy: -47.626 bonds (distance) P-C4' energy: -55.104 flat angles C4'-P-C4' energy: -62.823 flat angles P-C4'-P energy: -43.560 tors. eta vs tors. theta energy: -76.659 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -970.022814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.022814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.222814 (E_RNA) where: Base-Base interactions energy: -564.931 where: short stacking energy: -238.091 Base-Backbone interact. energy: -0.879 local terms energy: -267.413308 where: bonds (distance) C4'-P energy: -47.596 bonds (distance) P-C4' energy: -50.404 flat angles C4'-P-C4' energy: -61.951 flat angles P-C4'-P energy: -38.263 tors. eta vs tors. theta energy: -69.199 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -938.828739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.828739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.828739 (E_RNA) where: Base-Base interactions energy: -518.334 where: short stacking energy: -252.109 Base-Backbone interact. energy: -1.296 local terms energy: -284.199207 where: bonds (distance) C4'-P energy: -54.513 bonds (distance) P-C4' energy: -59.601 flat angles C4'-P-C4' energy: -63.352 flat angles P-C4'-P energy: -34.812 tors. eta vs tors. theta energy: -71.921 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -922.098912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.098912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.098912 (E_RNA) where: Base-Base interactions energy: -542.176 where: short stacking energy: -231.358 Base-Backbone interact. energy: 1.436 local terms energy: -246.358767 where: bonds (distance) C4'-P energy: -49.144 bonds (distance) P-C4' energy: -48.820 flat angles C4'-P-C4' energy: -57.173 flat angles P-C4'-P energy: -30.637 tors. eta vs tors. theta energy: -60.584 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -887.007995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.007995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.007995 (E_RNA) where: Base-Base interactions energy: -503.787 where: short stacking energy: -223.781 Base-Backbone interact. energy: -0.571 local terms energy: -247.650009 where: bonds (distance) C4'-P energy: -40.925 bonds (distance) P-C4' energy: -56.079 flat angles C4'-P-C4' energy: -63.481 flat angles P-C4'-P energy: -32.197 tors. eta vs tors. theta energy: -54.968 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -845.801548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.801548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.601548 (E_RNA) where: Base-Base interactions energy: -488.838 where: short stacking energy: -215.558 Base-Backbone interact. energy: -1.278 local terms energy: -222.484988 where: bonds (distance) C4'-P energy: -42.011 bonds (distance) P-C4' energy: -41.950 flat angles C4'-P-C4' energy: -44.723 flat angles P-C4'-P energy: -29.314 tors. eta vs tors. theta energy: -64.487 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -820.575354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.575354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.775354 (E_RNA) where: Base-Base interactions energy: -452.482 where: short stacking energy: -177.158 Base-Backbone interact. energy: -1.346 local terms energy: -229.947565 where: bonds (distance) C4'-P energy: -44.495 bonds (distance) P-C4' energy: -59.247 flat angles C4'-P-C4' energy: -45.520 flat angles P-C4'-P energy: -35.322 tors. eta vs tors. theta energy: -45.363 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -737.837518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.837518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.037518 (E_RNA) where: Base-Base interactions energy: -409.220 where: short stacking energy: -182.374 Base-Backbone interact. energy: 4.705 local terms energy: -196.522824 where: bonds (distance) C4'-P energy: -44.810 bonds (distance) P-C4' energy: -46.794 flat angles C4'-P-C4' energy: -45.143 flat angles P-C4'-P energy: -24.427 tors. eta vs tors. theta energy: -35.349 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -719.107497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.107497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.107497 (E_RNA) where: Base-Base interactions energy: -385.160 where: short stacking energy: -158.682 Base-Backbone interact. energy: -0.879 local terms energy: -198.068189 where: bonds (distance) C4'-P energy: -50.753 bonds (distance) P-C4' energy: -42.769 flat angles C4'-P-C4' energy: -35.539 flat angles P-C4'-P energy: -34.075 tors. eta vs tors. theta energy: -34.932 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -1115.454164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.454164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.454164 (E_RNA) where: Base-Base interactions energy: -675.155 where: short stacking energy: -259.767 Base-Backbone interact. energy: -0.797 local terms energy: -304.502078 where: bonds (distance) C4'-P energy: -59.815 bonds (distance) P-C4' energy: -59.370 flat angles C4'-P-C4' energy: -66.072 flat angles P-C4'-P energy: -40.657 tors. eta vs tors. theta energy: -78.587 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -1024.266093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.266093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.466093 (E_RNA) where: Base-Base interactions energy: -600.400 where: short stacking energy: -265.888 Base-Backbone interact. energy: -0.679 local terms energy: -286.386394 where: bonds (distance) C4'-P energy: -51.200 bonds (distance) P-C4' energy: -48.687 flat angles C4'-P-C4' energy: -61.115 flat angles P-C4'-P energy: -45.091 tors. eta vs tors. theta energy: -80.293 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -968.597175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.597175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.197175 (E_RNA) where: Base-Base interactions energy: -565.872 where: short stacking energy: -234.172 Base-Backbone interact. energy: 0.521 local terms energy: -271.846367 where: bonds (distance) C4'-P energy: -55.890 bonds (distance) P-C4' energy: -58.436 flat angles C4'-P-C4' energy: -59.666 flat angles P-C4'-P energy: -39.766 tors. eta vs tors. theta energy: -58.089 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -938.374659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.374659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.974659 (E_RNA) where: Base-Base interactions energy: -527.197 where: short stacking energy: -210.550 Base-Backbone interact. energy: 0.718 local terms energy: -280.495601 where: bonds (distance) C4'-P energy: -52.831 bonds (distance) P-C4' energy: -63.874 flat angles C4'-P-C4' energy: -59.506 flat angles P-C4'-P energy: -44.309 tors. eta vs tors. theta energy: -59.977 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -909.550603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.550603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.550603 (E_RNA) where: Base-Base interactions energy: -507.741 where: short stacking energy: -213.766 Base-Backbone interact. energy: -1.390 local terms energy: -265.419504 where: bonds (distance) C4'-P energy: -52.662 bonds (distance) P-C4' energy: -56.719 flat angles C4'-P-C4' energy: -54.481 flat angles P-C4'-P energy: -34.961 tors. eta vs tors. theta energy: -66.596 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -860.692533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.692533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.292533 (E_RNA) where: Base-Base interactions energy: -488.358 where: short stacking energy: -202.351 Base-Backbone interact. energy: -0.902 local terms energy: -240.033192 where: bonds (distance) C4'-P energy: -49.002 bonds (distance) P-C4' energy: -44.466 flat angles C4'-P-C4' energy: -62.878 flat angles P-C4'-P energy: -30.468 tors. eta vs tors. theta energy: -53.219 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -846.645705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.645705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.245705 (E_RNA) where: Base-Base interactions energy: -475.437 where: short stacking energy: -214.381 Base-Backbone interact. energy: -0.910 local terms energy: -238.899381 where: bonds (distance) C4'-P energy: -53.972 bonds (distance) P-C4' energy: -49.418 flat angles C4'-P-C4' energy: -44.147 flat angles P-C4'-P energy: -35.645 tors. eta vs tors. theta energy: -55.717 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -817.010922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.010922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.810922 (E_RNA) where: Base-Base interactions energy: -437.852 where: short stacking energy: -176.562 Base-Backbone interact. energy: -0.332 local terms energy: -245.627345 where: bonds (distance) C4'-P energy: -57.984 bonds (distance) P-C4' energy: -60.817 flat angles C4'-P-C4' energy: -50.079 flat angles P-C4'-P energy: -30.053 tors. eta vs tors. theta energy: -46.695 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -750.203813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.203813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.003813 (E_RNA) where: Base-Base interactions energy: -417.473 where: short stacking energy: -167.839 Base-Backbone interact. energy: -2.641 local terms energy: -196.889652 where: bonds (distance) C4'-P energy: -49.410 bonds (distance) P-C4' energy: -49.700 flat angles C4'-P-C4' energy: -43.986 flat angles P-C4'-P energy: -16.880 tors. eta vs tors. theta energy: -36.913 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -721.194105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.194105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.394105 (E_RNA) where: Base-Base interactions energy: -388.229 where: short stacking energy: -159.711 Base-Backbone interact. energy: 2.668 local terms energy: -198.833247 where: bonds (distance) C4'-P energy: -35.062 bonds (distance) P-C4' energy: -52.440 flat angles C4'-P-C4' energy: -57.219 flat angles P-C4'-P energy: -31.081 tors. eta vs tors. theta energy: -23.032 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -1110.525656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.525656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.525656 (E_RNA) where: Base-Base interactions energy: -694.595 where: short stacking energy: -257.493 Base-Backbone interact. energy: -0.804 local terms energy: -280.127124 where: bonds (distance) C4'-P energy: -56.324 bonds (distance) P-C4' energy: -55.347 flat angles C4'-P-C4' energy: -54.919 flat angles P-C4'-P energy: -39.016 tors. eta vs tors. theta energy: -74.521 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -1019.236020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.236020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.236020 (E_RNA) where: Base-Base interactions energy: -601.614 where: short stacking energy: -261.610 Base-Backbone interact. energy: -0.246 local terms energy: -282.375878 where: bonds (distance) C4'-P energy: -50.470 bonds (distance) P-C4' energy: -48.957 flat angles C4'-P-C4' energy: -63.661 flat angles P-C4'-P energy: -40.827 tors. eta vs tors. theta energy: -78.461 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -972.018393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.018393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.818393 (E_RNA) where: Base-Base interactions energy: -568.624 where: short stacking energy: -256.015 Base-Backbone interact. energy: -3.061 local terms energy: -267.133442 where: bonds (distance) C4'-P energy: -44.983 bonds (distance) P-C4' energy: -60.389 flat angles C4'-P-C4' energy: -50.314 flat angles P-C4'-P energy: -38.584 tors. eta vs tors. theta energy: -72.864 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -963.026984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.026984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.826984 (E_RNA) where: Base-Base interactions energy: -563.350 where: short stacking energy: -229.067 Base-Backbone interact. energy: 1.100 local terms energy: -267.577307 where: bonds (distance) C4'-P energy: -42.310 bonds (distance) P-C4' energy: -54.820 flat angles C4'-P-C4' energy: -57.778 flat angles P-C4'-P energy: -47.041 tors. eta vs tors. theta energy: -65.628 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -923.086572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.086572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.286572 (E_RNA) where: Base-Base interactions energy: -529.576 where: short stacking energy: -232.832 Base-Backbone interact. energy: -1.011 local terms energy: -255.699633 where: bonds (distance) C4'-P energy: -57.161 bonds (distance) P-C4' energy: -43.036 flat angles C4'-P-C4' energy: -57.410 flat angles P-C4'-P energy: -33.149 tors. eta vs tors. theta energy: -64.944 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -843.892472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.892472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.692472 (E_RNA) where: Base-Base interactions energy: -461.794 where: short stacking energy: -193.910 Base-Backbone interact. energy: -0.860 local terms energy: -248.038572 where: bonds (distance) C4'-P energy: -52.615 bonds (distance) P-C4' energy: -52.370 flat angles C4'-P-C4' energy: -61.095 flat angles P-C4'-P energy: -33.283 tors. eta vs tors. theta energy: -48.676 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -872.718071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.718071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.918071 (E_RNA) where: Base-Base interactions energy: -476.370 where: short stacking energy: -205.331 Base-Backbone interact. energy: -0.480 local terms energy: -259.067850 where: bonds (distance) C4'-P energy: -50.547 bonds (distance) P-C4' energy: -45.140 flat angles C4'-P-C4' energy: -60.086 flat angles P-C4'-P energy: -38.712 tors. eta vs tors. theta energy: -64.583 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -820.076219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.076219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.276219 (E_RNA) where: Base-Base interactions energy: -453.761 where: short stacking energy: -187.322 Base-Backbone interact. energy: -0.607 local terms energy: -228.908702 where: bonds (distance) C4'-P energy: -52.949 bonds (distance) P-C4' energy: -47.921 flat angles C4'-P-C4' energy: -49.365 flat angles P-C4'-P energy: -28.066 tors. eta vs tors. theta energy: -50.607 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -748.654234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.654234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.854234 (E_RNA) where: Base-Base interactions energy: -407.684 where: short stacking energy: -175.045 Base-Backbone interact. energy: 0.295 local terms energy: -204.464920 where: bonds (distance) C4'-P energy: -39.363 bonds (distance) P-C4' energy: -46.976 flat angles C4'-P-C4' energy: -46.252 flat angles P-C4'-P energy: -31.418 tors. eta vs tors. theta energy: -40.457 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -731.859617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.859617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.659617 (E_RNA) where: Base-Base interactions energy: -382.541 where: short stacking energy: -150.664 Base-Backbone interact. energy: -0.421 local terms energy: -215.697653 where: bonds (distance) C4'-P energy: -49.678 bonds (distance) P-C4' energy: -49.769 flat angles C4'-P-C4' energy: -49.298 flat angles P-C4'-P energy: -32.075 tors. eta vs tors. theta energy: -34.878 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -1102.770292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.770292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.770292 (E_RNA) where: Base-Base interactions energy: -677.229 where: short stacking energy: -249.419 Base-Backbone interact. energy: 4.841 local terms energy: -295.381645 where: bonds (distance) C4'-P energy: -58.984 bonds (distance) P-C4' energy: -57.279 flat angles C4'-P-C4' energy: -59.551 flat angles P-C4'-P energy: -43.562 tors. eta vs tors. theta energy: -76.005 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -1025.932589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.932589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.732589 (E_RNA) where: Base-Base interactions energy: -591.280 where: short stacking energy: -256.106 Base-Backbone interact. energy: -1.192 local terms energy: -300.260569 where: bonds (distance) C4'-P energy: -53.280 bonds (distance) P-C4' energy: -52.781 flat angles C4'-P-C4' energy: -64.437 flat angles P-C4'-P energy: -50.063 tors. eta vs tors. theta energy: -79.700 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -985.582000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.582000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.782000 (E_RNA) where: Base-Base interactions energy: -583.838 where: short stacking energy: -252.788 Base-Backbone interact. energy: -0.417 local terms energy: -264.526940 where: bonds (distance) C4'-P energy: -43.494 bonds (distance) P-C4' energy: -56.887 flat angles C4'-P-C4' energy: -53.705 flat angles P-C4'-P energy: -34.442 tors. eta vs tors. theta energy: -75.999 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -979.796856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.796856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.796856 (E_RNA) where: Base-Base interactions energy: -585.074 where: short stacking energy: -239.854 Base-Backbone interact. energy: -2.131 local terms energy: -257.591326 where: bonds (distance) C4'-P energy: -47.235 bonds (distance) P-C4' energy: -53.983 flat angles C4'-P-C4' energy: -58.154 flat angles P-C4'-P energy: -34.952 tors. eta vs tors. theta energy: -63.269 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -937.772195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.772195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.772195 (E_RNA) where: Base-Base interactions energy: -526.553 where: short stacking energy: -232.190 Base-Backbone interact. energy: -2.068 local terms energy: -274.150526 where: bonds (distance) C4'-P energy: -52.435 bonds (distance) P-C4' energy: -53.190 flat angles C4'-P-C4' energy: -57.160 flat angles P-C4'-P energy: -39.557 tors. eta vs tors. theta energy: -71.809 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -872.966604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.966604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.966604 (E_RNA) where: Base-Base interactions energy: -493.671 where: short stacking energy: -203.242 Base-Backbone interact. energy: 2.548 local terms energy: -246.843099 where: bonds (distance) C4'-P energy: -54.402 bonds (distance) P-C4' energy: -51.972 flat angles C4'-P-C4' energy: -51.734 flat angles P-C4'-P energy: -33.364 tors. eta vs tors. theta energy: -55.372 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -847.247309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.247309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.047309 (E_RNA) where: Base-Base interactions energy: -476.609 where: short stacking energy: -220.854 Base-Backbone interact. energy: -0.377 local terms energy: -237.060888 where: bonds (distance) C4'-P energy: -51.009 bonds (distance) P-C4' energy: -48.649 flat angles C4'-P-C4' energy: -60.329 flat angles P-C4'-P energy: -23.974 tors. eta vs tors. theta energy: -53.100 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -778.261559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.261559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.461559 (E_RNA) where: Base-Base interactions energy: -438.664 where: short stacking energy: -191.659 Base-Backbone interact. energy: -0.284 local terms energy: -202.513745 where: bonds (distance) C4'-P energy: -38.920 bonds (distance) P-C4' energy: -46.362 flat angles C4'-P-C4' energy: -41.815 flat angles P-C4'-P energy: -27.213 tors. eta vs tors. theta energy: -48.203 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -748.453126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.453126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.053126 (E_RNA) where: Base-Base interactions energy: -412.245 where: short stacking energy: -171.989 Base-Backbone interact. energy: -2.121 local terms energy: -202.687092 where: bonds (distance) C4'-P energy: -42.714 bonds (distance) P-C4' energy: -37.671 flat angles C4'-P-C4' energy: -45.894 flat angles P-C4'-P energy: -28.873 tors. eta vs tors. theta energy: -47.535 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -776.015472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.015472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.815472 (E_RNA) where: Base-Base interactions energy: -419.462 where: short stacking energy: -170.983 Base-Backbone interact. energy: -0.736 local terms energy: -222.617667 where: bonds (distance) C4'-P energy: -50.293 bonds (distance) P-C4' energy: -49.053 flat angles C4'-P-C4' energy: -50.049 flat angles P-C4'-P energy: -24.158 tors. eta vs tors. theta energy: -49.065 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -1109.012956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.012956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.812956 (E_RNA) where: Base-Base interactions energy: -683.719 where: short stacking energy: -266.857 Base-Backbone interact. energy: 9.288 local terms energy: -301.382080 where: bonds (distance) C4'-P energy: -53.113 bonds (distance) P-C4' energy: -61.674 flat angles C4'-P-C4' energy: -63.465 flat angles P-C4'-P energy: -44.670 tors. eta vs tors. theta energy: -78.460 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -1036.325593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.325593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.325593 (E_RNA) where: Base-Base interactions energy: -611.162 where: short stacking energy: -271.142 Base-Backbone interact. energy: -1.420 local terms energy: -288.743861 where: bonds (distance) C4'-P energy: -51.087 bonds (distance) P-C4' energy: -53.539 flat angles C4'-P-C4' energy: -64.992 flat angles P-C4'-P energy: -46.640 tors. eta vs tors. theta energy: -72.486 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -985.902701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.902701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.102701 (E_RNA) where: Base-Base interactions energy: -594.874 where: short stacking energy: -262.484 Base-Backbone interact. energy: 1.666 local terms energy: -255.894610 where: bonds (distance) C4'-P energy: -49.884 bonds (distance) P-C4' energy: -49.052 flat angles C4'-P-C4' energy: -51.184 flat angles P-C4'-P energy: -36.685 tors. eta vs tors. theta energy: -69.090 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -967.330990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.330990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.130990 (E_RNA) where: Base-Base interactions energy: -568.058 where: short stacking energy: -234.763 Base-Backbone interact. energy: -1.107 local terms energy: -264.965342 where: bonds (distance) C4'-P energy: -56.495 bonds (distance) P-C4' energy: -49.014 flat angles C4'-P-C4' energy: -54.666 flat angles P-C4'-P energy: -43.128 tors. eta vs tors. theta energy: -61.663 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -897.153786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.153786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.353786 (E_RNA) where: Base-Base interactions energy: -510.975 where: short stacking energy: -199.292 Base-Backbone interact. energy: -1.496 local terms energy: -256.882042 where: bonds (distance) C4'-P energy: -51.280 bonds (distance) P-C4' energy: -58.298 flat angles C4'-P-C4' energy: -46.848 flat angles P-C4'-P energy: -40.094 tors. eta vs tors. theta energy: -60.363 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -881.904375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.904375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.304375 (E_RNA) where: Base-Base interactions energy: -504.057 where: short stacking energy: -222.528 Base-Backbone interact. energy: 2.796 local terms energy: -251.043040 where: bonds (distance) C4'-P energy: -44.895 bonds (distance) P-C4' energy: -45.105 flat angles C4'-P-C4' energy: -56.964 flat angles P-C4'-P energy: -38.309 tors. eta vs tors. theta energy: -65.770 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -860.612675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.612675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.612675 (E_RNA) where: Base-Base interactions energy: -496.320 where: short stacking energy: -206.172 Base-Backbone interact. energy: -2.288 local terms energy: -227.005145 where: bonds (distance) C4'-P energy: -40.868 bonds (distance) P-C4' energy: -48.006 flat angles C4'-P-C4' energy: -52.858 flat angles P-C4'-P energy: -36.833 tors. eta vs tors. theta energy: -48.440 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -787.657590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.657590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.657590 (E_RNA) where: Base-Base interactions energy: -425.323 where: short stacking energy: -168.237 Base-Backbone interact. energy: 0.179 local terms energy: -227.513841 where: bonds (distance) C4'-P energy: -42.279 bonds (distance) P-C4' energy: -45.072 flat angles C4'-P-C4' energy: -61.996 flat angles P-C4'-P energy: -31.862 tors. eta vs tors. theta energy: -46.305 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -761.100871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.100871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.900871 (E_RNA) where: Base-Base interactions energy: -387.786 where: short stacking energy: -160.324 Base-Backbone interact. energy: -1.042 local terms energy: -239.072104 where: bonds (distance) C4'-P energy: -58.721 bonds (distance) P-C4' energy: -51.850 flat angles C4'-P-C4' energy: -47.817 flat angles P-C4'-P energy: -35.858 tors. eta vs tors. theta energy: -44.827 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -772.202167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.202167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.802167 (E_RNA) where: Base-Base interactions energy: -422.964 where: short stacking energy: -191.980 Base-Backbone interact. energy: -1.125 local terms energy: -216.713013 where: bonds (distance) C4'-P energy: -46.291 bonds (distance) P-C4' energy: -40.484 flat angles C4'-P-C4' energy: -45.124 flat angles P-C4'-P energy: -34.740 tors. eta vs tors. theta energy: -50.073 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -1112.736306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.736306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.736306 (E_RNA) where: Base-Base interactions energy: -700.056 where: short stacking energy: -275.033 Base-Backbone interact. energy: -0.624 local terms energy: -277.056391 where: bonds (distance) C4'-P energy: -51.431 bonds (distance) P-C4' energy: -54.106 flat angles C4'-P-C4' energy: -61.079 flat angles P-C4'-P energy: -39.114 tors. eta vs tors. theta energy: -71.326 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -1007.962925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.962925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.762925 (E_RNA) where: Base-Base interactions energy: -591.880 where: short stacking energy: -259.871 Base-Backbone interact. energy: -0.835 local terms energy: -282.048246 where: bonds (distance) C4'-P energy: -49.449 bonds (distance) P-C4' energy: -51.675 flat angles C4'-P-C4' energy: -64.530 flat angles P-C4'-P energy: -42.701 tors. eta vs tors. theta energy: -73.694 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -978.930339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.930339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.930339 (E_RNA) where: Base-Base interactions energy: -580.641 where: short stacking energy: -234.632 Base-Backbone interact. energy: -0.822 local terms energy: -262.468198 where: bonds (distance) C4'-P energy: -54.559 bonds (distance) P-C4' energy: -47.630 flat angles C4'-P-C4' energy: -64.826 flat angles P-C4'-P energy: -36.459 tors. eta vs tors. theta energy: -58.994 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -964.300473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.300473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.500473 (E_RNA) where: Base-Base interactions energy: -574.486 where: short stacking energy: -233.364 Base-Backbone interact. energy: -2.722 local terms energy: -250.292903 where: bonds (distance) C4'-P energy: -48.362 bonds (distance) P-C4' energy: -49.588 flat angles C4'-P-C4' energy: -53.735 flat angles P-C4'-P energy: -41.407 tors. eta vs tors. theta energy: -57.201 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -907.793004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.793004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.593004 (E_RNA) where: Base-Base interactions energy: -541.412 where: short stacking energy: -231.056 Base-Backbone interact. energy: 4.280 local terms energy: -237.460356 where: bonds (distance) C4'-P energy: -46.399 bonds (distance) P-C4' energy: -50.783 flat angles C4'-P-C4' energy: -56.958 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -60.982 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -878.244469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.244469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.844469 (E_RNA) where: Base-Base interactions energy: -509.906 where: short stacking energy: -218.382 Base-Backbone interact. energy: -0.988 local terms energy: -235.950130 where: bonds (distance) C4'-P energy: -52.226 bonds (distance) P-C4' energy: -43.330 flat angles C4'-P-C4' energy: -49.620 flat angles P-C4'-P energy: -38.069 tors. eta vs tors. theta energy: -52.706 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -840.244474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.244474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.044474 (E_RNA) where: Base-Base interactions energy: -470.958 where: short stacking energy: -196.872 Base-Backbone interact. energy: -0.485 local terms energy: -235.600811 where: bonds (distance) C4'-P energy: -44.244 bonds (distance) P-C4' energy: -41.135 flat angles C4'-P-C4' energy: -56.367 flat angles P-C4'-P energy: -37.109 tors. eta vs tors. theta energy: -56.746 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -771.296491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.296491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.296491 (E_RNA) where: Base-Base interactions energy: -422.615 where: short stacking energy: -200.357 Base-Backbone interact. energy: -0.883 local terms energy: -221.798413 where: bonds (distance) C4'-P energy: -46.137 bonds (distance) P-C4' energy: -44.080 flat angles C4'-P-C4' energy: -51.921 flat angles P-C4'-P energy: -30.975 tors. eta vs tors. theta energy: -48.685 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -748.513575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.513575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.913575 (E_RNA) where: Base-Base interactions energy: -394.961 where: short stacking energy: -171.273 Base-Backbone interact. energy: -0.833 local terms energy: -223.119352 where: bonds (distance) C4'-P energy: -52.478 bonds (distance) P-C4' energy: -52.601 flat angles C4'-P-C4' energy: -46.297 flat angles P-C4'-P energy: -30.788 tors. eta vs tors. theta energy: -40.956 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -738.695740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.695740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.095740 (E_RNA) where: Base-Base interactions energy: -411.202 where: short stacking energy: -186.433 Base-Backbone interact. energy: 0.430 local terms energy: -198.322770 where: bonds (distance) C4'-P energy: -44.976 bonds (distance) P-C4' energy: -44.170 flat angles C4'-P-C4' energy: -40.347 flat angles P-C4'-P energy: -22.224 tors. eta vs tors. theta energy: -46.606 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -1112.101006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.101006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.901006 (E_RNA) where: Base-Base interactions energy: -682.508 where: short stacking energy: -259.597 Base-Backbone interact. energy: 1.569 local terms energy: -297.962521 where: bonds (distance) C4'-P energy: -56.567 bonds (distance) P-C4' energy: -60.350 flat angles C4'-P-C4' energy: -65.750 flat angles P-C4'-P energy: -43.056 tors. eta vs tors. theta energy: -72.240 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -1032.794499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.794499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.394499 (E_RNA) where: Base-Base interactions energy: -608.372 where: short stacking energy: -264.194 Base-Backbone interact. energy: -0.735 local terms energy: -292.287611 where: bonds (distance) C4'-P energy: -57.581 bonds (distance) P-C4' energy: -53.459 flat angles C4'-P-C4' energy: -61.278 flat angles P-C4'-P energy: -38.840 tors. eta vs tors. theta energy: -81.129 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -998.584594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.584594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.384594 (E_RNA) where: Base-Base interactions energy: -584.911 where: short stacking energy: -242.758 Base-Backbone interact. energy: -0.910 local terms energy: -279.563763 where: bonds (distance) C4'-P energy: -59.222 bonds (distance) P-C4' energy: -51.785 flat angles C4'-P-C4' energy: -58.774 flat angles P-C4'-P energy: -42.316 tors. eta vs tors. theta energy: -67.467 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -954.320021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.320021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.320021 (E_RNA) where: Base-Base interactions energy: -556.698 where: short stacking energy: -252.769 Base-Backbone interact. energy: -0.517 local terms energy: -262.105371 where: bonds (distance) C4'-P energy: -53.804 bonds (distance) P-C4' energy: -47.556 flat angles C4'-P-C4' energy: -57.529 flat angles P-C4'-P energy: -36.539 tors. eta vs tors. theta energy: -66.677 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -892.856264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.856264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.856264 (E_RNA) where: Base-Base interactions energy: -513.602 where: short stacking energy: -203.096 Base-Backbone interact. energy: 1.026 local terms energy: -245.279541 where: bonds (distance) C4'-P energy: -61.013 bonds (distance) P-C4' energy: -45.093 flat angles C4'-P-C4' energy: -50.097 flat angles P-C4'-P energy: -33.157 tors. eta vs tors. theta energy: -55.920 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -894.326195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.326195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.326195 (E_RNA) where: Base-Base interactions energy: -505.463 where: short stacking energy: -208.704 Base-Backbone interact. energy: -1.079 local terms energy: -252.784628 where: bonds (distance) C4'-P energy: -49.372 bonds (distance) P-C4' energy: -48.372 flat angles C4'-P-C4' energy: -56.312 flat angles P-C4'-P energy: -38.190 tors. eta vs tors. theta energy: -60.539 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -841.824438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.824438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.824438 (E_RNA) where: Base-Base interactions energy: -459.265 where: short stacking energy: -195.725 Base-Backbone interact. energy: -0.407 local terms energy: -247.152749 where: bonds (distance) C4'-P energy: -55.437 bonds (distance) P-C4' energy: -50.575 flat angles C4'-P-C4' energy: -60.085 flat angles P-C4'-P energy: -31.555 tors. eta vs tors. theta energy: -49.500 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -757.744533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.744533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.744533 (E_RNA) where: Base-Base interactions energy: -406.593 where: short stacking energy: -163.246 Base-Backbone interact. energy: -0.215 local terms energy: -215.937004 where: bonds (distance) C4'-P energy: -43.363 bonds (distance) P-C4' energy: -42.766 flat angles C4'-P-C4' energy: -48.286 flat angles P-C4'-P energy: -39.090 tors. eta vs tors. theta energy: -42.432 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -780.083857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.083857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.083857 (E_RNA) where: Base-Base interactions energy: -450.562 where: short stacking energy: -195.737 Base-Backbone interact. energy: 2.504 local terms energy: -206.025798 where: bonds (distance) C4'-P energy: -39.640 bonds (distance) P-C4' energy: -52.688 flat angles C4'-P-C4' energy: -43.933 flat angles P-C4'-P energy: -29.512 tors. eta vs tors. theta energy: -40.253 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -740.057115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.057115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.657115 (E_RNA) where: Base-Base interactions energy: -394.203 where: short stacking energy: -172.506 Base-Backbone interact. energy: -1.895 local terms energy: -212.558813 where: bonds (distance) C4'-P energy: -51.312 bonds (distance) P-C4' energy: -40.581 flat angles C4'-P-C4' energy: -46.593 flat angles P-C4'-P energy: -28.962 tors. eta vs tors. theta energy: -45.111 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -1114.131698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.131698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.931698 (E_RNA) where: Base-Base interactions energy: -686.761 where: short stacking energy: -274.008 Base-Backbone interact. energy: 0.044 local terms energy: -294.215189 where: bonds (distance) C4'-P energy: -64.813 bonds (distance) P-C4' energy: -47.083 flat angles C4'-P-C4' energy: -62.739 flat angles P-C4'-P energy: -43.004 tors. eta vs tors. theta energy: -76.576 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -1035.486168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.486168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.486168 (E_RNA) where: Base-Base interactions energy: -609.815 where: short stacking energy: -259.951 Base-Backbone interact. energy: -1.481 local terms energy: -289.190278 where: bonds (distance) C4'-P energy: -43.226 bonds (distance) P-C4' energy: -61.214 flat angles C4'-P-C4' energy: -63.743 flat angles P-C4'-P energy: -42.182 tors. eta vs tors. theta energy: -78.825 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -981.138293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.138293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.938293 (E_RNA) where: Base-Base interactions energy: -591.400 where: short stacking energy: -223.090 Base-Backbone interact. energy: 0.909 local terms energy: -257.447741 where: bonds (distance) C4'-P energy: -52.236 bonds (distance) P-C4' energy: -51.310 flat angles C4'-P-C4' energy: -59.618 flat angles P-C4'-P energy: -36.191 tors. eta vs tors. theta energy: -58.093 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -937.006208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.006208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.206208 (E_RNA) where: Base-Base interactions energy: -528.050 where: short stacking energy: -243.354 Base-Backbone interact. energy: 1.773 local terms energy: -282.928705 where: bonds (distance) C4'-P energy: -54.932 bonds (distance) P-C4' energy: -49.843 flat angles C4'-P-C4' energy: -65.571 flat angles P-C4'-P energy: -34.344 tors. eta vs tors. theta energy: -78.238 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -955.993485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.993485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.193485 (E_RNA) where: Base-Base interactions energy: -553.873 where: short stacking energy: -244.879 Base-Backbone interact. energy: -1.333 local terms energy: -263.987900 where: bonds (distance) C4'-P energy: -51.136 bonds (distance) P-C4' energy: -50.486 flat angles C4'-P-C4' energy: -51.993 flat angles P-C4'-P energy: -43.280 tors. eta vs tors. theta energy: -67.094 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -857.451396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.451396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.251396 (E_RNA) where: Base-Base interactions energy: -481.781 where: short stacking energy: -206.562 Base-Backbone interact. energy: -1.406 local terms energy: -241.064482 where: bonds (distance) C4'-P energy: -46.032 bonds (distance) P-C4' energy: -49.782 flat angles C4'-P-C4' energy: -52.974 flat angles P-C4'-P energy: -40.507 tors. eta vs tors. theta energy: -51.769 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -794.890481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.890481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.690481 (E_RNA) where: Base-Base interactions energy: -438.051 where: short stacking energy: -184.507 Base-Backbone interact. energy: 1.244 local terms energy: -224.883712 where: bonds (distance) C4'-P energy: -55.099 bonds (distance) P-C4' energy: -50.390 flat angles C4'-P-C4' energy: -47.164 flat angles P-C4'-P energy: -32.234 tors. eta vs tors. theta energy: -39.997 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -797.364698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.364698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.364698 (E_RNA) where: Base-Base interactions energy: -442.754 where: short stacking energy: -194.852 Base-Backbone interact. energy: -0.557 local terms energy: -219.053726 where: bonds (distance) C4'-P energy: -36.646 bonds (distance) P-C4' energy: -47.360 flat angles C4'-P-C4' energy: -62.892 flat angles P-C4'-P energy: -33.355 tors. eta vs tors. theta energy: -38.799 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -762.822230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.822230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.822230 (E_RNA) where: Base-Base interactions energy: -438.670 where: short stacking energy: -180.806 Base-Backbone interact. energy: -0.345 local terms energy: -197.806764 where: bonds (distance) C4'-P energy: -33.379 bonds (distance) P-C4' energy: -47.346 flat angles C4'-P-C4' energy: -52.207 flat angles P-C4'-P energy: -29.725 tors. eta vs tors. theta energy: -35.150 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -732.974710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.974710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.374710 (E_RNA) where: Base-Base interactions energy: -395.880 where: short stacking energy: -167.676 Base-Backbone interact. energy: -0.224 local terms energy: -207.270135 where: bonds (distance) C4'-P energy: -41.248 bonds (distance) P-C4' energy: -43.887 flat angles C4'-P-C4' energy: -44.819 flat angles P-C4'-P energy: -32.868 tors. eta vs tors. theta energy: -44.447 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -1051.580458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.580458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.780458 (E_RNA) where: Base-Base interactions energy: -630.110 where: short stacking energy: -261.545 Base-Backbone interact. energy: -0.693 local terms energy: -283.977271 where: bonds (distance) C4'-P energy: -59.250 bonds (distance) P-C4' energy: -54.380 flat angles C4'-P-C4' energy: -61.810 flat angles P-C4'-P energy: -33.725 tors. eta vs tors. theta energy: -74.812 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -1074.272187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.272187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.072187 (E_RNA) where: Base-Base interactions energy: -647.861 where: short stacking energy: -246.044 Base-Backbone interact. energy: 1.048 local terms energy: -294.258972 where: bonds (distance) C4'-P energy: -51.063 bonds (distance) P-C4' energy: -66.479 flat angles C4'-P-C4' energy: -51.646 flat angles P-C4'-P energy: -45.229 tors. eta vs tors. theta energy: -79.841 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -981.525599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.525599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.325599 (E_RNA) where: Base-Base interactions energy: -552.601 where: short stacking energy: -244.403 Base-Backbone interact. energy: -0.810 local terms energy: -294.914487 where: bonds (distance) C4'-P energy: -56.819 bonds (distance) P-C4' energy: -56.694 flat angles C4'-P-C4' energy: -60.394 flat angles P-C4'-P energy: -43.576 tors. eta vs tors. theta energy: -77.432 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -971.741091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.741091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.941091 (E_RNA) where: Base-Base interactions energy: -569.762 where: short stacking energy: -242.440 Base-Backbone interact. energy: -0.377 local terms energy: -264.801917 where: bonds (distance) C4'-P energy: -54.125 bonds (distance) P-C4' energy: -47.760 flat angles C4'-P-C4' energy: -61.309 flat angles P-C4'-P energy: -38.690 tors. eta vs tors. theta energy: -62.918 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -959.378841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.378841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.778841 (E_RNA) where: Base-Base interactions energy: -553.231 where: short stacking energy: -235.633 Base-Backbone interact. energy: 0.854 local terms energy: -277.402077 where: bonds (distance) C4'-P energy: -58.538 bonds (distance) P-C4' energy: -50.593 flat angles C4'-P-C4' energy: -58.948 flat angles P-C4'-P energy: -44.901 tors. eta vs tors. theta energy: -64.422 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -879.403461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.403461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.403461 (E_RNA) where: Base-Base interactions energy: -500.179 where: short stacking energy: -201.999 Base-Backbone interact. energy: -1.365 local terms energy: -242.859798 where: bonds (distance) C4'-P energy: -47.530 bonds (distance) P-C4' energy: -48.507 flat angles C4'-P-C4' energy: -58.434 flat angles P-C4'-P energy: -39.307 tors. eta vs tors. theta energy: -49.083 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -845.176182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.176182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.376182 (E_RNA) where: Base-Base interactions energy: -478.541 where: short stacking energy: -192.077 Base-Backbone interact. energy: 2.565 local terms energy: -232.400570 where: bonds (distance) C4'-P energy: -45.685 bonds (distance) P-C4' energy: -50.699 flat angles C4'-P-C4' energy: -48.310 flat angles P-C4'-P energy: -39.071 tors. eta vs tors. theta energy: -48.636 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -776.021638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.021638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.021638 (E_RNA) where: Base-Base interactions energy: -427.479 where: short stacking energy: -186.406 Base-Backbone interact. energy: 2.897 local terms energy: -216.439340 where: bonds (distance) C4'-P energy: -43.782 bonds (distance) P-C4' energy: -48.229 flat angles C4'-P-C4' energy: -45.664 flat angles P-C4'-P energy: -36.133 tors. eta vs tors. theta energy: -42.631 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -747.391129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.391129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.391129 (E_RNA) where: Base-Base interactions energy: -400.570 where: short stacking energy: -177.215 Base-Backbone interact. energy: -0.995 local terms energy: -210.825620 where: bonds (distance) C4'-P energy: -37.101 bonds (distance) P-C4' energy: -51.460 flat angles C4'-P-C4' energy: -48.897 flat angles P-C4'-P energy: -36.592 tors. eta vs tors. theta energy: -36.776 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -767.142603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.142603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.942603 (E_RNA) where: Base-Base interactions energy: -422.498 where: short stacking energy: -178.631 Base-Backbone interact. energy: -0.310 local terms energy: -220.134662 where: bonds (distance) C4'-P energy: -44.441 bonds (distance) P-C4' energy: -42.118 flat angles C4'-P-C4' energy: -54.364 flat angles P-C4'-P energy: -30.522 tors. eta vs tors. theta energy: -48.691 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -1060.951420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.951420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.751420 (E_RNA) where: Base-Base interactions energy: -634.838 where: short stacking energy: -278.723 Base-Backbone interact. energy: 0.890 local terms energy: -293.802685 where: bonds (distance) C4'-P energy: -64.112 bonds (distance) P-C4' energy: -49.325 flat angles C4'-P-C4' energy: -55.792 flat angles P-C4'-P energy: -43.378 tors. eta vs tors. theta energy: -81.197 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -1078.845597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.845597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.645597 (E_RNA) where: Base-Base interactions energy: -665.487 where: short stacking energy: -261.394 Base-Backbone interact. energy: -0.998 local terms energy: -279.160109 where: bonds (distance) C4'-P energy: -57.253 bonds (distance) P-C4' energy: -54.050 flat angles C4'-P-C4' energy: -58.877 flat angles P-C4'-P energy: -39.040 tors. eta vs tors. theta energy: -69.941 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -919.979588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.979588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.779588 (E_RNA) where: Base-Base interactions energy: -518.754 where: short stacking energy: -223.738 Base-Backbone interact. energy: -1.176 local terms energy: -266.849406 where: bonds (distance) C4'-P energy: -51.530 bonds (distance) P-C4' energy: -61.477 flat angles C4'-P-C4' energy: -53.975 flat angles P-C4'-P energy: -34.876 tors. eta vs tors. theta energy: -64.991 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -990.677045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.677045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.877045 (E_RNA) where: Base-Base interactions energy: -585.625 where: short stacking energy: -239.593 Base-Backbone interact. energy: 0.074 local terms energy: -268.326334 where: bonds (distance) C4'-P energy: -50.658 bonds (distance) P-C4' energy: -56.459 flat angles C4'-P-C4' energy: -54.325 flat angles P-C4'-P energy: -45.804 tors. eta vs tors. theta energy: -61.080 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -954.672941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.672941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.872941 (E_RNA) where: Base-Base interactions energy: -553.147 where: short stacking energy: -235.337 Base-Backbone interact. energy: 0.004 local terms energy: -264.730027 where: bonds (distance) C4'-P energy: -49.004 bonds (distance) P-C4' energy: -54.510 flat angles C4'-P-C4' energy: -60.811 flat angles P-C4'-P energy: -41.038 tors. eta vs tors. theta energy: -59.367 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -886.777126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.777126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.777126 (E_RNA) where: Base-Base interactions energy: -520.393 where: short stacking energy: -188.361 Base-Backbone interact. energy: 5.288 local terms energy: -236.672482 where: bonds (distance) C4'-P energy: -54.588 bonds (distance) P-C4' energy: -45.132 flat angles C4'-P-C4' energy: -51.619 flat angles P-C4'-P energy: -38.427 tors. eta vs tors. theta energy: -46.907 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -854.189905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.189905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.389905 (E_RNA) where: Base-Base interactions energy: -484.271 where: short stacking energy: -209.221 Base-Backbone interact. energy: -0.228 local terms energy: -232.890899 where: bonds (distance) C4'-P energy: -40.398 bonds (distance) P-C4' energy: -48.939 flat angles C4'-P-C4' energy: -51.846 flat angles P-C4'-P energy: -40.061 tors. eta vs tors. theta energy: -51.647 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -791.168949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.168949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.368949 (E_RNA) where: Base-Base interactions energy: -408.294 where: short stacking energy: -176.487 Base-Backbone interact. energy: 1.837 local terms energy: -247.912191 where: bonds (distance) C4'-P energy: -55.522 bonds (distance) P-C4' energy: -47.586 flat angles C4'-P-C4' energy: -52.788 flat angles P-C4'-P energy: -41.843 tors. eta vs tors. theta energy: -50.174 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -755.958181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.958181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.758181 (E_RNA) where: Base-Base interactions energy: -418.356 where: short stacking energy: -167.177 Base-Backbone interact. energy: -1.151 local terms energy: -203.251274 where: bonds (distance) C4'-P energy: -35.736 bonds (distance) P-C4' energy: -47.958 flat angles C4'-P-C4' energy: -37.401 flat angles P-C4'-P energy: -35.877 tors. eta vs tors. theta energy: -46.279 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -709.210819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.210819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.210819 (E_RNA) where: Base-Base interactions energy: -387.154 where: short stacking energy: -161.104 Base-Backbone interact. energy: -1.023 local terms energy: -186.033596 where: bonds (distance) C4'-P energy: -40.745 bonds (distance) P-C4' energy: -52.331 flat angles C4'-P-C4' energy: -38.902 flat angles P-C4'-P energy: -17.225 tors. eta vs tors. theta energy: -36.830 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -1088.897244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.897244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.097244 (E_RNA) where: Base-Base interactions energy: -665.373 where: short stacking energy: -265.829 Base-Backbone interact. energy: -0.638 local terms energy: -286.085666 where: bonds (distance) C4'-P energy: -57.224 bonds (distance) P-C4' energy: -55.756 flat angles C4'-P-C4' energy: -62.101 flat angles P-C4'-P energy: -32.495 tors. eta vs tors. theta energy: -78.510 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -1054.342443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.342443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.142443 (E_RNA) where: Base-Base interactions energy: -624.707 where: short stacking energy: -270.898 Base-Backbone interact. energy: -1.346 local terms energy: -295.088634 where: bonds (distance) C4'-P energy: -42.282 bonds (distance) P-C4' energy: -58.040 flat angles C4'-P-C4' energy: -66.004 flat angles P-C4'-P energy: -45.933 tors. eta vs tors. theta energy: -82.830 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -1000.401948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.401948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.201948 (E_RNA) where: Base-Base interactions energy: -594.869 where: short stacking energy: -249.745 Base-Backbone interact. energy: -1.233 local terms energy: -271.099294 where: bonds (distance) C4'-P energy: -50.713 bonds (distance) P-C4' energy: -50.212 flat angles C4'-P-C4' energy: -55.913 flat angles P-C4'-P energy: -45.180 tors. eta vs tors. theta energy: -69.081 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -950.753383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.753383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.953383 (E_RNA) where: Base-Base interactions energy: -536.158 where: short stacking energy: -258.551 Base-Backbone interact. energy: -0.686 local terms energy: -277.108920 where: bonds (distance) C4'-P energy: -58.414 bonds (distance) P-C4' energy: -49.418 flat angles C4'-P-C4' energy: -57.862 flat angles P-C4'-P energy: -34.336 tors. eta vs tors. theta energy: -77.079 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -949.633961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.633961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.633961 (E_RNA) where: Base-Base interactions energy: -558.189 where: short stacking energy: -227.943 Base-Backbone interact. energy: -1.881 local terms energy: -254.564416 where: bonds (distance) C4'-P energy: -50.666 bonds (distance) P-C4' energy: -46.299 flat angles C4'-P-C4' energy: -56.645 flat angles P-C4'-P energy: -47.068 tors. eta vs tors. theta energy: -53.886 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -904.002705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.002705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.002705 (E_RNA) where: Base-Base interactions energy: -516.352 where: short stacking energy: -234.895 Base-Backbone interact. energy: -0.384 local terms energy: -252.267146 where: bonds (distance) C4'-P energy: -47.430 bonds (distance) P-C4' energy: -52.005 flat angles C4'-P-C4' energy: -52.942 flat angles P-C4'-P energy: -35.350 tors. eta vs tors. theta energy: -64.540 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -823.937346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.937346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.337346 (E_RNA) where: Base-Base interactions energy: -472.698 where: short stacking energy: -191.074 Base-Backbone interact. energy: 0.023 local terms energy: -221.662823 where: bonds (distance) C4'-P energy: -56.500 bonds (distance) P-C4' energy: -53.707 flat angles C4'-P-C4' energy: -49.765 flat angles P-C4'-P energy: -22.113 tors. eta vs tors. theta energy: -39.578 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -783.170187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.170187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.370187 (E_RNA) where: Base-Base interactions energy: -423.629 where: short stacking energy: -186.184 Base-Backbone interact. energy: -0.875 local terms energy: -230.865869 where: bonds (distance) C4'-P energy: -53.971 bonds (distance) P-C4' energy: -42.998 flat angles C4'-P-C4' energy: -55.544 flat angles P-C4'-P energy: -35.681 tors. eta vs tors. theta energy: -42.672 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -779.925178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.925178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.125178 (E_RNA) where: Base-Base interactions energy: -422.230 where: short stacking energy: -181.166 Base-Backbone interact. energy: 0.930 local terms energy: -221.825132 where: bonds (distance) C4'-P energy: -48.873 bonds (distance) P-C4' energy: -47.370 flat angles C4'-P-C4' energy: -53.413 flat angles P-C4'-P energy: -25.592 tors. eta vs tors. theta energy: -46.577 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -729.849809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.849809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.049809 (E_RNA) where: Base-Base interactions energy: -402.950 where: short stacking energy: -175.112 Base-Backbone interact. energy: 0.313 local terms energy: -199.413211 where: bonds (distance) C4'-P energy: -32.616 bonds (distance) P-C4' energy: -37.452 flat angles C4'-P-C4' energy: -50.532 flat angles P-C4'-P energy: -29.904 tors. eta vs tors. theta energy: -48.910 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -1112.319317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.319317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.319317 (E_RNA) where: Base-Base interactions energy: -659.312 where: short stacking energy: -271.924 Base-Backbone interact. energy: -1.250 local terms energy: -316.757199 where: bonds (distance) C4'-P energy: -59.531 bonds (distance) P-C4' energy: -60.330 flat angles C4'-P-C4' energy: -67.049 flat angles P-C4'-P energy: -48.880 tors. eta vs tors. theta energy: -80.967 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -1022.077079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.077079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.077079 (E_RNA) where: Base-Base interactions energy: -594.227 where: short stacking energy: -258.938 Base-Backbone interact. energy: -1.317 local terms energy: -291.532232 where: bonds (distance) C4'-P energy: -56.851 bonds (distance) P-C4' energy: -58.020 flat angles C4'-P-C4' energy: -60.829 flat angles P-C4'-P energy: -39.307 tors. eta vs tors. theta energy: -76.525 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -998.821931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.821931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.621931 (E_RNA) where: Base-Base interactions energy: -581.808 where: short stacking energy: -248.528 Base-Backbone interact. energy: -0.567 local terms energy: -283.246920 where: bonds (distance) C4'-P energy: -44.521 bonds (distance) P-C4' energy: -64.004 flat angles C4'-P-C4' energy: -61.950 flat angles P-C4'-P energy: -38.082 tors. eta vs tors. theta energy: -74.689 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -942.904003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.904003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.904003 (E_RNA) where: Base-Base interactions energy: -551.031 where: short stacking energy: -237.139 Base-Backbone interact. energy: -1.394 local terms energy: -255.478393 where: bonds (distance) C4'-P energy: -53.329 bonds (distance) P-C4' energy: -46.382 flat angles C4'-P-C4' energy: -55.021 flat angles P-C4'-P energy: -35.340 tors. eta vs tors. theta energy: -65.407 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -907.327283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.327283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.727283 (E_RNA) where: Base-Base interactions energy: -509.096 where: short stacking energy: -232.743 Base-Backbone interact. energy: -1.083 local terms energy: -267.548495 where: bonds (distance) C4'-P energy: -54.476 bonds (distance) P-C4' energy: -53.235 flat angles C4'-P-C4' energy: -59.182 flat angles P-C4'-P energy: -39.498 tors. eta vs tors. theta energy: -61.157 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -874.020629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.020629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.620629 (E_RNA) where: Base-Base interactions energy: -513.208 where: short stacking energy: -216.542 Base-Backbone interact. energy: -0.402 local terms energy: -229.010464 where: bonds (distance) C4'-P energy: -38.695 bonds (distance) P-C4' energy: -43.406 flat angles C4'-P-C4' energy: -50.674 flat angles P-C4'-P energy: -38.320 tors. eta vs tors. theta energy: -57.915 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -829.942407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.942407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.742407 (E_RNA) where: Base-Base interactions energy: -458.222 where: short stacking energy: -195.771 Base-Backbone interact. energy: -1.035 local terms energy: -237.484968 where: bonds (distance) C4'-P energy: -44.109 bonds (distance) P-C4' energy: -37.976 flat angles C4'-P-C4' energy: -62.617 flat angles P-C4'-P energy: -35.098 tors. eta vs tors. theta energy: -57.685 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -789.223399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.223399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.023399 (E_RNA) where: Base-Base interactions energy: -448.791 where: short stacking energy: -181.490 Base-Backbone interact. energy: 0.929 local terms energy: -208.161256 where: bonds (distance) C4'-P energy: -42.135 bonds (distance) P-C4' energy: -47.378 flat angles C4'-P-C4' energy: -47.108 flat angles P-C4'-P energy: -24.218 tors. eta vs tors. theta energy: -47.322 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -748.369791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.369791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.169791 (E_RNA) where: Base-Base interactions energy: -394.632 where: short stacking energy: -155.091 Base-Backbone interact. energy: -0.634 local terms energy: -219.903508 where: bonds (distance) C4'-P energy: -47.318 bonds (distance) P-C4' energy: -49.907 flat angles C4'-P-C4' energy: -47.592 flat angles P-C4'-P energy: -30.404 tors. eta vs tors. theta energy: -44.682 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -740.100343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.100343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.100343 (E_RNA) where: Base-Base interactions energy: -416.759 where: short stacking energy: -173.965 Base-Backbone interact. energy: -2.238 local terms energy: -186.103162 where: bonds (distance) C4'-P energy: -34.461 bonds (distance) P-C4' energy: -41.071 flat angles C4'-P-C4' energy: -38.942 flat angles P-C4'-P energy: -28.244 tors. eta vs tors. theta energy: -43.385 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -1080.485552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.485552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.285552 (E_RNA) where: Base-Base interactions energy: -651.712 where: short stacking energy: -274.213 Base-Backbone interact. energy: -1.100 local terms energy: -294.472763 where: bonds (distance) C4'-P energy: -54.530 bonds (distance) P-C4' energy: -53.371 flat angles C4'-P-C4' energy: -66.606 flat angles P-C4'-P energy: -35.743 tors. eta vs tors. theta energy: -84.222 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -1014.204766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.204766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.004766 (E_RNA) where: Base-Base interactions energy: -604.412 where: short stacking energy: -261.617 Base-Backbone interact. energy: 1.282 local terms energy: -277.874108 where: bonds (distance) C4'-P energy: -43.393 bonds (distance) P-C4' energy: -51.680 flat angles C4'-P-C4' energy: -59.383 flat angles P-C4'-P energy: -42.290 tors. eta vs tors. theta energy: -81.128 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -1000.367567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.367567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.567567 (E_RNA) where: Base-Base interactions energy: -584.178 where: short stacking energy: -227.192 Base-Backbone interact. energy: -0.797 local terms energy: -278.592657 where: bonds (distance) C4'-P energy: -54.953 bonds (distance) P-C4' energy: -52.690 flat angles C4'-P-C4' energy: -61.023 flat angles P-C4'-P energy: -40.342 tors. eta vs tors. theta energy: -69.585 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -966.919929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.919929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.119929 (E_RNA) where: Base-Base interactions energy: -570.712 where: short stacking energy: -239.807 Base-Backbone interact. energy: -2.359 local terms energy: -257.048126 where: bonds (distance) C4'-P energy: -45.127 bonds (distance) P-C4' energy: -49.587 flat angles C4'-P-C4' energy: -52.435 flat angles P-C4'-P energy: -45.606 tors. eta vs tors. theta energy: -64.294 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -889.049030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.049030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.849030 (E_RNA) where: Base-Base interactions energy: -526.257 where: short stacking energy: -238.677 Base-Backbone interact. energy: -1.016 local terms energy: -228.575493 where: bonds (distance) C4'-P energy: -53.568 bonds (distance) P-C4' energy: -33.818 flat angles C4'-P-C4' energy: -56.086 flat angles P-C4'-P energy: -25.092 tors. eta vs tors. theta energy: -60.012 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -852.656105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.656105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.056105 (E_RNA) where: Base-Base interactions energy: -491.692 where: short stacking energy: -213.880 Base-Backbone interact. energy: -0.129 local terms energy: -231.235975 where: bonds (distance) C4'-P energy: -39.422 bonds (distance) P-C4' energy: -48.081 flat angles C4'-P-C4' energy: -52.668 flat angles P-C4'-P energy: -32.490 tors. eta vs tors. theta energy: -58.575 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -834.781371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.781371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.381371 (E_RNA) where: Base-Base interactions energy: -461.165 where: short stacking energy: -217.242 Base-Backbone interact. energy: 3.245 local terms energy: -245.461161 where: bonds (distance) C4'-P energy: -50.076 bonds (distance) P-C4' energy: -42.303 flat angles C4'-P-C4' energy: -58.201 flat angles P-C4'-P energy: -35.005 tors. eta vs tors. theta energy: -59.876 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -821.648294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.648294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.848294 (E_RNA) where: Base-Base interactions energy: -449.579 where: short stacking energy: -201.698 Base-Backbone interact. energy: -0.224 local terms energy: -235.045309 where: bonds (distance) C4'-P energy: -46.462 bonds (distance) P-C4' energy: -42.070 flat angles C4'-P-C4' energy: -50.151 flat angles P-C4'-P energy: -36.695 tors. eta vs tors. theta energy: -59.668 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -776.378959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.378959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.178959 (E_RNA) where: Base-Base interactions energy: -441.444 where: short stacking energy: -180.588 Base-Backbone interact. energy: -0.730 local terms energy: -201.004668 where: bonds (distance) C4'-P energy: -28.249 bonds (distance) P-C4' energy: -36.249 flat angles C4'-P-C4' energy: -53.700 flat angles P-C4'-P energy: -38.685 tors. eta vs tors. theta energy: -44.121 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -763.170237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.170237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.970237 (E_RNA) where: Base-Base interactions energy: -437.157 where: short stacking energy: -171.817 Base-Backbone interact. energy: -0.245 local terms energy: -192.568229 where: bonds (distance) C4'-P energy: -35.519 bonds (distance) P-C4' energy: -39.899 flat angles C4'-P-C4' energy: -52.086 flat angles P-C4'-P energy: -25.461 tors. eta vs tors. theta energy: -39.603 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -1087.430071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.430071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.230071 (E_RNA) where: Base-Base interactions energy: -656.599 where: short stacking energy: -261.539 Base-Backbone interact. energy: -1.078 local terms energy: -296.552368 where: bonds (distance) C4'-P energy: -56.255 bonds (distance) P-C4' energy: -50.914 flat angles C4'-P-C4' energy: -64.048 flat angles P-C4'-P energy: -47.307 tors. eta vs tors. theta energy: -78.028 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -985.894606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.894606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.894606 (E_RNA) where: Base-Base interactions energy: -550.911 where: short stacking energy: -242.609 Base-Backbone interact. energy: -0.314 local terms energy: -299.669147 where: bonds (distance) C4'-P energy: -60.471 bonds (distance) P-C4' energy: -54.693 flat angles C4'-P-C4' energy: -61.966 flat angles P-C4'-P energy: -45.713 tors. eta vs tors. theta energy: -76.826 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -1027.692017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.692017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.692017 (E_RNA) where: Base-Base interactions energy: -600.283 where: short stacking energy: -255.461 Base-Backbone interact. energy: -1.147 local terms energy: -291.261960 where: bonds (distance) C4'-P energy: -55.123 bonds (distance) P-C4' energy: -51.737 flat angles C4'-P-C4' energy: -61.056 flat angles P-C4'-P energy: -47.458 tors. eta vs tors. theta energy: -75.889 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -985.272322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.272322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.472322 (E_RNA) where: Base-Base interactions energy: -570.266 where: short stacking energy: -240.210 Base-Backbone interact. energy: -0.532 local terms energy: -277.674324 where: bonds (distance) C4'-P energy: -57.339 bonds (distance) P-C4' energy: -49.287 flat angles C4'-P-C4' energy: -67.623 flat angles P-C4'-P energy: -39.656 tors. eta vs tors. theta energy: -63.769 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -895.897127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.897127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.097127 (E_RNA) where: Base-Base interactions energy: -499.655 where: short stacking energy: -219.469 Base-Backbone interact. energy: 5.337 local terms energy: -264.779645 where: bonds (distance) C4'-P energy: -50.994 bonds (distance) P-C4' energy: -60.051 flat angles C4'-P-C4' energy: -57.232 flat angles P-C4'-P energy: -41.476 tors. eta vs tors. theta energy: -55.027 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -861.023746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.023746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.023746 (E_RNA) where: Base-Base interactions energy: -475.340 where: short stacking energy: -207.536 Base-Backbone interact. energy: 2.491 local terms energy: -253.174771 where: bonds (distance) C4'-P energy: -53.432 bonds (distance) P-C4' energy: -49.546 flat angles C4'-P-C4' energy: -59.743 flat angles P-C4'-P energy: -36.790 tors. eta vs tors. theta energy: -53.665 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -856.772801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.772801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.172801 (E_RNA) where: Base-Base interactions energy: -476.411 where: short stacking energy: -219.365 Base-Backbone interact. energy: 1.800 local terms energy: -252.561559 where: bonds (distance) C4'-P energy: -45.024 bonds (distance) P-C4' energy: -57.706 flat angles C4'-P-C4' energy: -52.112 flat angles P-C4'-P energy: -39.936 tors. eta vs tors. theta energy: -57.784 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -817.353078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.353078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.353078 (E_RNA) where: Base-Base interactions energy: -459.965 where: short stacking energy: -191.949 Base-Backbone interact. energy: 0.650 local terms energy: -223.037915 where: bonds (distance) C4'-P energy: -54.537 bonds (distance) P-C4' energy: -47.765 flat angles C4'-P-C4' energy: -46.197 flat angles P-C4'-P energy: -27.182 tors. eta vs tors. theta energy: -47.357 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -741.830715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.830715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.630715 (E_RNA) where: Base-Base interactions energy: -434.263 where: short stacking energy: -173.741 Base-Backbone interact. energy: 0.870 local terms energy: -175.237922 where: bonds (distance) C4'-P energy: -43.903 bonds (distance) P-C4' energy: -44.534 flat angles C4'-P-C4' energy: -39.717 flat angles P-C4'-P energy: -11.029 tors. eta vs tors. theta energy: -36.056 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -776.515403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.515403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.115403 (E_RNA) where: Base-Base interactions energy: -410.839 where: short stacking energy: -185.383 Base-Backbone interact. energy: 0.561 local terms energy: -234.837073 where: bonds (distance) C4'-P energy: -42.222 bonds (distance) P-C4' energy: -42.142 flat angles C4'-P-C4' energy: -54.378 flat angles P-C4'-P energy: -45.975 tors. eta vs tors. theta energy: -50.120 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -1078.539201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.539201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.739201 (E_RNA) where: Base-Base interactions energy: -646.144 where: short stacking energy: -252.334 Base-Backbone interact. energy: -1.042 local terms energy: -294.552772 where: bonds (distance) C4'-P energy: -55.790 bonds (distance) P-C4' energy: -59.854 flat angles C4'-P-C4' energy: -62.915 flat angles P-C4'-P energy: -44.042 tors. eta vs tors. theta energy: -71.953 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -989.245846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.245846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.645846 (E_RNA) where: Base-Base interactions energy: -577.380 where: short stacking energy: -236.434 Base-Backbone interact. energy: -0.244 local terms energy: -282.021934 where: bonds (distance) C4'-P energy: -55.162 bonds (distance) P-C4' energy: -58.374 flat angles C4'-P-C4' energy: -61.376 flat angles P-C4'-P energy: -37.557 tors. eta vs tors. theta energy: -69.554 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -990.803209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.803209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.603209 (E_RNA) where: Base-Base interactions energy: -593.005 where: short stacking energy: -242.495 Base-Backbone interact. energy: -0.862 local terms energy: -263.736276 where: bonds (distance) C4'-P energy: -45.614 bonds (distance) P-C4' energy: -58.698 flat angles C4'-P-C4' energy: -56.259 flat angles P-C4'-P energy: -35.252 tors. eta vs tors. theta energy: -67.913 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -955.827332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.827332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.027332 (E_RNA) where: Base-Base interactions energy: -546.133 where: short stacking energy: -229.344 Base-Backbone interact. energy: -2.095 local terms energy: -270.799428 where: bonds (distance) C4'-P energy: -49.230 bonds (distance) P-C4' energy: -56.176 flat angles C4'-P-C4' energy: -50.660 flat angles P-C4'-P energy: -51.957 tors. eta vs tors. theta energy: -62.777 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -885.031710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.031710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.831710 (E_RNA) where: Base-Base interactions energy: -483.522 where: short stacking energy: -211.437 Base-Backbone interact. energy: -0.972 local terms energy: -267.338263 where: bonds (distance) C4'-P energy: -49.710 bonds (distance) P-C4' energy: -53.943 flat angles C4'-P-C4' energy: -53.336 flat angles P-C4'-P energy: -46.132 tors. eta vs tors. theta energy: -64.218 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -875.902728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.902728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.902728 (E_RNA) where: Base-Base interactions energy: -482.453 where: short stacking energy: -215.066 Base-Backbone interact. energy: -0.719 local terms energy: -257.729875 where: bonds (distance) C4'-P energy: -54.172 bonds (distance) P-C4' energy: -41.637 flat angles C4'-P-C4' energy: -61.670 flat angles P-C4'-P energy: -41.272 tors. eta vs tors. theta energy: -58.979 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -832.179631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.179631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.179631 (E_RNA) where: Base-Base interactions energy: -452.477 where: short stacking energy: -198.132 Base-Backbone interact. energy: -0.613 local terms energy: -244.089897 where: bonds (distance) C4'-P energy: -44.634 bonds (distance) P-C4' energy: -48.971 flat angles C4'-P-C4' energy: -57.608 flat angles P-C4'-P energy: -36.945 tors. eta vs tors. theta energy: -55.932 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -835.835467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.835467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.035467 (E_RNA) where: Base-Base interactions energy: -460.076 where: short stacking energy: -198.606 Base-Backbone interact. energy: -0.109 local terms energy: -238.849936 where: bonds (distance) C4'-P energy: -52.297 bonds (distance) P-C4' energy: -41.128 flat angles C4'-P-C4' energy: -59.006 flat angles P-C4'-P energy: -38.225 tors. eta vs tors. theta energy: -48.193 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -750.112879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.112879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.912879 (E_RNA) where: Base-Base interactions energy: -394.903 where: short stacking energy: -176.081 Base-Backbone interact. energy: -0.230 local terms energy: -221.779899 where: bonds (distance) C4'-P energy: -54.270 bonds (distance) P-C4' energy: -54.006 flat angles C4'-P-C4' energy: -44.825 flat angles P-C4'-P energy: -31.734 tors. eta vs tors. theta energy: -36.944 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -750.117187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.117187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.517187 (E_RNA) where: Base-Base interactions energy: -417.555 where: short stacking energy: -172.367 Base-Backbone interact. energy: -0.272 local terms energy: -202.689561 where: bonds (distance) C4'-P energy: -54.087 bonds (distance) P-C4' energy: -47.542 flat angles C4'-P-C4' energy: -40.649 flat angles P-C4'-P energy: -31.516 tors. eta vs tors. theta energy: -28.895 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -1093.265735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.265735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.065735 (E_RNA) where: Base-Base interactions energy: -665.513 where: short stacking energy: -260.203 Base-Backbone interact. energy: 0.488 local terms energy: -295.040193 where: bonds (distance) C4'-P energy: -47.666 bonds (distance) P-C4' energy: -57.848 flat angles C4'-P-C4' energy: -59.697 flat angles P-C4'-P energy: -50.562 tors. eta vs tors. theta energy: -79.267 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -1032.283779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.283779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.083779 (E_RNA) where: Base-Base interactions energy: -607.852 where: short stacking energy: -274.726 Base-Backbone interact. energy: 0.508 local terms energy: -291.739416 where: bonds (distance) C4'-P energy: -49.518 bonds (distance) P-C4' energy: -58.486 flat angles C4'-P-C4' energy: -66.605 flat angles P-C4'-P energy: -38.495 tors. eta vs tors. theta energy: -78.636 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -942.362116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.362116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.562116 (E_RNA) where: Base-Base interactions energy: -533.893 where: short stacking energy: -220.013 Base-Backbone interact. energy: 0.110 local terms energy: -271.778669 where: bonds (distance) C4'-P energy: -53.574 bonds (distance) P-C4' energy: -59.861 flat angles C4'-P-C4' energy: -50.928 flat angles P-C4'-P energy: -45.297 tors. eta vs tors. theta energy: -62.118 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -942.776196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.776196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.976196 (E_RNA) where: Base-Base interactions energy: -550.447 where: short stacking energy: -210.471 Base-Backbone interact. energy: 1.446 local terms energy: -256.974268 where: bonds (distance) C4'-P energy: -51.836 bonds (distance) P-C4' energy: -54.429 flat angles C4'-P-C4' energy: -53.936 flat angles P-C4'-P energy: -44.696 tors. eta vs tors. theta energy: -52.076 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -903.435281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.435281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.635281 (E_RNA) where: Base-Base interactions energy: -506.786 where: short stacking energy: -220.984 Base-Backbone interact. energy: 0.170 local terms energy: -260.019052 where: bonds (distance) C4'-P energy: -47.427 bonds (distance) P-C4' energy: -49.504 flat angles C4'-P-C4' energy: -57.777 flat angles P-C4'-P energy: -38.591 tors. eta vs tors. theta energy: -66.720 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -869.350705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.350705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.350705 (E_RNA) where: Base-Base interactions energy: -492.843 where: short stacking energy: -210.383 Base-Backbone interact. energy: -1.208 local terms energy: -240.300201 where: bonds (distance) C4'-P energy: -42.714 bonds (distance) P-C4' energy: -55.576 flat angles C4'-P-C4' energy: -58.849 flat angles P-C4'-P energy: -34.128 tors. eta vs tors. theta energy: -49.032 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -817.831550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.831550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.031550 (E_RNA) where: Base-Base interactions energy: -464.650 where: short stacking energy: -203.193 Base-Backbone interact. energy: -1.110 local terms energy: -215.271330 where: bonds (distance) C4'-P energy: -38.800 bonds (distance) P-C4' energy: -51.783 flat angles C4'-P-C4' energy: -49.501 flat angles P-C4'-P energy: -35.356 tors. eta vs tors. theta energy: -39.831 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -820.555877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.555877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.555877 (E_RNA) where: Base-Base interactions energy: -465.506 where: short stacking energy: -206.445 Base-Backbone interact. energy: -0.770 local terms energy: -219.280170 where: bonds (distance) C4'-P energy: -40.991 bonds (distance) P-C4' energy: -54.399 flat angles C4'-P-C4' energy: -36.481 flat angles P-C4'-P energy: -33.495 tors. eta vs tors. theta energy: -53.914 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -750.017516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.017516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.417516 (E_RNA) where: Base-Base interactions energy: -410.669 where: short stacking energy: -165.035 Base-Backbone interact. energy: 2.059 local terms energy: -211.808106 where: bonds (distance) C4'-P energy: -46.304 bonds (distance) P-C4' energy: -56.348 flat angles C4'-P-C4' energy: -38.213 flat angles P-C4'-P energy: -35.035 tors. eta vs tors. theta energy: -35.908 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -747.642365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.642365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.242365 (E_RNA) where: Base-Base interactions energy: -419.151 where: short stacking energy: -187.442 Base-Backbone interact. energy: 2.671 local terms energy: -199.761680 where: bonds (distance) C4'-P energy: -46.265 bonds (distance) P-C4' energy: -32.709 flat angles C4'-P-C4' energy: -49.091 flat angles P-C4'-P energy: -31.037 tors. eta vs tors. theta energy: -40.659 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -1045.400307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.400307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.600307 (E_RNA) where: Base-Base interactions energy: -616.466 where: short stacking energy: -270.939 Base-Backbone interact. energy: -0.091 local terms energy: -292.043677 where: bonds (distance) C4'-P energy: -49.367 bonds (distance) P-C4' energy: -58.209 flat angles C4'-P-C4' energy: -63.876 flat angles P-C4'-P energy: -41.979 tors. eta vs tors. theta energy: -78.613 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -1055.797065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.797065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.597065 (E_RNA) where: Base-Base interactions energy: -642.220 where: short stacking energy: -261.554 Base-Backbone interact. energy: 0.140 local terms energy: -280.516354 where: bonds (distance) C4'-P energy: -49.521 bonds (distance) P-C4' energy: -54.807 flat angles C4'-P-C4' energy: -64.812 flat angles P-C4'-P energy: -40.314 tors. eta vs tors. theta energy: -71.062 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -966.759381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.759381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.759381 (E_RNA) where: Base-Base interactions energy: -554.956 where: short stacking energy: -233.382 Base-Backbone interact. energy: -0.397 local terms energy: -276.406812 where: bonds (distance) C4'-P energy: -50.664 bonds (distance) P-C4' energy: -57.973 flat angles C4'-P-C4' energy: -60.747 flat angles P-C4'-P energy: -40.515 tors. eta vs tors. theta energy: -66.507 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -935.520113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.520113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.120113 (E_RNA) where: Base-Base interactions energy: -548.153 where: short stacking energy: -213.598 Base-Backbone interact. energy: -1.128 local terms energy: -254.839345 where: bonds (distance) C4'-P energy: -50.980 bonds (distance) P-C4' energy: -54.613 flat angles C4'-P-C4' energy: -52.044 flat angles P-C4'-P energy: -35.431 tors. eta vs tors. theta energy: -61.772 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -900.279027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.279027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.479027 (E_RNA) where: Base-Base interactions energy: -505.332 where: short stacking energy: -224.345 Base-Backbone interact. energy: -0.462 local terms energy: -257.685686 where: bonds (distance) C4'-P energy: -50.796 bonds (distance) P-C4' energy: -60.110 flat angles C4'-P-C4' energy: -48.557 flat angles P-C4'-P energy: -37.742 tors. eta vs tors. theta energy: -60.481 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -862.523296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.523296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.923296 (E_RNA) where: Base-Base interactions energy: -487.725 where: short stacking energy: -216.446 Base-Backbone interact. energy: 3.259 local terms energy: -248.457325 where: bonds (distance) C4'-P energy: -43.078 bonds (distance) P-C4' energy: -49.940 flat angles C4'-P-C4' energy: -60.646 flat angles P-C4'-P energy: -34.803 tors. eta vs tors. theta energy: -59.990 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -834.612174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.612174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.212174 (E_RNA) where: Base-Base interactions energy: -468.445 where: short stacking energy: -207.352 Base-Backbone interact. energy: 0.334 local terms energy: -235.101543 where: bonds (distance) C4'-P energy: -45.027 bonds (distance) P-C4' energy: -48.640 flat angles C4'-P-C4' energy: -52.105 flat angles P-C4'-P energy: -35.892 tors. eta vs tors. theta energy: -53.439 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -810.718753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.718753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.318753 (E_RNA) where: Base-Base interactions energy: -444.223 where: short stacking energy: -198.437 Base-Backbone interact. energy: 0.831 local terms energy: -235.926106 where: bonds (distance) C4'-P energy: -55.094 bonds (distance) P-C4' energy: -48.109 flat angles C4'-P-C4' energy: -46.422 flat angles P-C4'-P energy: -32.600 tors. eta vs tors. theta energy: -53.701 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -750.836388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.836388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.236388 (E_RNA) where: Base-Base interactions energy: -418.287 where: short stacking energy: -172.201 Base-Backbone interact. energy: -1.002 local terms energy: -201.946964 where: bonds (distance) C4'-P energy: -38.008 bonds (distance) P-C4' energy: -46.419 flat angles C4'-P-C4' energy: -40.748 flat angles P-C4'-P energy: -39.142 tors. eta vs tors. theta energy: -37.630 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -696.531806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.531806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.931806 (E_RNA) where: Base-Base interactions energy: -384.001 where: short stacking energy: -156.723 Base-Backbone interact. energy: 2.562 local terms energy: -185.492862 where: bonds (distance) C4'-P energy: -39.811 bonds (distance) P-C4' energy: -42.437 flat angles C4'-P-C4' energy: -50.056 flat angles P-C4'-P energy: -30.883 tors. eta vs tors. theta energy: -22.305 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -1050.644129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.644129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.244129 (E_RNA) where: Base-Base interactions energy: -630.163 where: short stacking energy: -269.826 Base-Backbone interact. energy: -0.151 local terms energy: -288.930849 where: bonds (distance) C4'-P energy: -59.238 bonds (distance) P-C4' energy: -50.695 flat angles C4'-P-C4' energy: -55.368 flat angles P-C4'-P energy: -45.618 tors. eta vs tors. theta energy: -78.012 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -1042.655981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.655981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.855981 (E_RNA) where: Base-Base interactions energy: -630.282 where: short stacking energy: -245.750 Base-Backbone interact. energy: -0.907 local terms energy: -274.666510 where: bonds (distance) C4'-P energy: -52.081 bonds (distance) P-C4' energy: -51.373 flat angles C4'-P-C4' energy: -64.649 flat angles P-C4'-P energy: -40.537 tors. eta vs tors. theta energy: -66.027 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -955.872604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.872604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.272604 (E_RNA) where: Base-Base interactions energy: -557.989 where: short stacking energy: -239.957 Base-Backbone interact. energy: 1.654 local terms energy: -269.937745 where: bonds (distance) C4'-P energy: -39.107 bonds (distance) P-C4' energy: -63.283 flat angles C4'-P-C4' energy: -67.047 flat angles P-C4'-P energy: -38.462 tors. eta vs tors. theta energy: -62.039 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -963.672921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.672921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.872921 (E_RNA) where: Base-Base interactions energy: -583.069 where: short stacking energy: -232.729 Base-Backbone interact. energy: -0.623 local terms energy: -243.180651 where: bonds (distance) C4'-P energy: -38.075 bonds (distance) P-C4' energy: -55.487 flat angles C4'-P-C4' energy: -50.101 flat angles P-C4'-P energy: -47.055 tors. eta vs tors. theta energy: -52.462 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -878.509712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.509712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.709712 (E_RNA) where: Base-Base interactions energy: -498.492 where: short stacking energy: -185.869 Base-Backbone interact. energy: -0.554 local terms energy: -242.663729 where: bonds (distance) C4'-P energy: -47.481 bonds (distance) P-C4' energy: -51.148 flat angles C4'-P-C4' energy: -50.361 flat angles P-C4'-P energy: -34.950 tors. eta vs tors. theta energy: -58.724 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -864.851420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.851420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.651420 (E_RNA) where: Base-Base interactions energy: -474.183 where: short stacking energy: -210.032 Base-Backbone interact. energy: -0.673 local terms energy: -256.795447 where: bonds (distance) C4'-P energy: -45.330 bonds (distance) P-C4' energy: -55.750 flat angles C4'-P-C4' energy: -59.433 flat angles P-C4'-P energy: -40.959 tors. eta vs tors. theta energy: -55.322 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -857.437683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.437683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.437683 (E_RNA) where: Base-Base interactions energy: -490.136 where: short stacking energy: -217.509 Base-Backbone interact. energy: -0.617 local terms energy: -231.684386 where: bonds (distance) C4'-P energy: -38.559 bonds (distance) P-C4' energy: -57.170 flat angles C4'-P-C4' energy: -51.171 flat angles P-C4'-P energy: -31.793 tors. eta vs tors. theta energy: -52.992 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -792.271565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.271565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.271565 (E_RNA) where: Base-Base interactions energy: -432.747 where: short stacking energy: -188.333 Base-Backbone interact. energy: -0.325 local terms energy: -224.199016 where: bonds (distance) C4'-P energy: -38.598 bonds (distance) P-C4' energy: -54.824 flat angles C4'-P-C4' energy: -53.164 flat angles P-C4'-P energy: -28.265 tors. eta vs tors. theta energy: -49.348 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -790.100471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.100471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.900471 (E_RNA) where: Base-Base interactions energy: -430.101 where: short stacking energy: -196.851 Base-Backbone interact. energy: 0.512 local terms energy: -227.310854 where: bonds (distance) C4'-P energy: -37.000 bonds (distance) P-C4' energy: -53.556 flat angles C4'-P-C4' energy: -48.736 flat angles P-C4'-P energy: -33.997 tors. eta vs tors. theta energy: -54.021 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -694.722795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.722795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.722795 (E_RNA) where: Base-Base interactions energy: -372.432 where: short stacking energy: -138.904 Base-Backbone interact. energy: 0.328 local terms energy: -187.618260 where: bonds (distance) C4'-P energy: -49.953 bonds (distance) P-C4' energy: -44.608 flat angles C4'-P-C4' energy: -38.085 flat angles P-C4'-P energy: -27.730 tors. eta vs tors. theta energy: -27.243 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -1070.639504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.639504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.839504 (E_RNA) where: Base-Base interactions energy: -632.573 where: short stacking energy: -264.171 Base-Backbone interact. energy: -1.329 local terms energy: -299.937078 where: bonds (distance) C4'-P energy: -55.442 bonds (distance) P-C4' energy: -55.292 flat angles C4'-P-C4' energy: -63.574 flat angles P-C4'-P energy: -51.843 tors. eta vs tors. theta energy: -73.786 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -1030.724344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.724344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.324344 (E_RNA) where: Base-Base interactions energy: -612.508 where: short stacking energy: -259.999 Base-Backbone interact. energy: -0.140 local terms energy: -286.675884 where: bonds (distance) C4'-P energy: -51.965 bonds (distance) P-C4' energy: -52.584 flat angles C4'-P-C4' energy: -63.537 flat angles P-C4'-P energy: -44.718 tors. eta vs tors. theta energy: -73.873 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -978.171322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.171322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.371322 (E_RNA) where: Base-Base interactions energy: -566.030 where: short stacking energy: -234.180 Base-Backbone interact. energy: -2.078 local terms energy: -273.263799 where: bonds (distance) C4'-P energy: -56.466 bonds (distance) P-C4' energy: -55.643 flat angles C4'-P-C4' energy: -63.994 flat angles P-C4'-P energy: -39.111 tors. eta vs tors. theta energy: -58.050 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -942.196487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.196487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.796487 (E_RNA) where: Base-Base interactions energy: -543.031 where: short stacking energy: -234.997 Base-Backbone interact. energy: -0.576 local terms energy: -267.188975 where: bonds (distance) C4'-P energy: -49.211 bonds (distance) P-C4' energy: -51.222 flat angles C4'-P-C4' energy: -61.618 flat angles P-C4'-P energy: -41.921 tors. eta vs tors. theta energy: -63.218 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -875.747558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.747558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.747558 (E_RNA) where: Base-Base interactions energy: -473.860 where: short stacking energy: -214.664 Base-Backbone interact. energy: -0.074 local terms energy: -266.813271 where: bonds (distance) C4'-P energy: -54.264 bonds (distance) P-C4' energy: -50.141 flat angles C4'-P-C4' energy: -59.561 flat angles P-C4'-P energy: -46.570 tors. eta vs tors. theta energy: -56.277 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -848.852556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.852556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.052556 (E_RNA) where: Base-Base interactions energy: -473.881 where: short stacking energy: -193.832 Base-Backbone interact. energy: 2.500 local terms energy: -240.671609 where: bonds (distance) C4'-P energy: -55.549 bonds (distance) P-C4' energy: -50.286 flat angles C4'-P-C4' energy: -60.389 flat angles P-C4'-P energy: -21.047 tors. eta vs tors. theta energy: -53.400 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -812.107489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.107489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.107489 (E_RNA) where: Base-Base interactions energy: -450.537 where: short stacking energy: -193.138 Base-Backbone interact. energy: 0.037 local terms energy: -235.607605 where: bonds (distance) C4'-P energy: -52.552 bonds (distance) P-C4' energy: -48.282 flat angles C4'-P-C4' energy: -54.137 flat angles P-C4'-P energy: -24.473 tors. eta vs tors. theta energy: -56.164 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -811.560103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.560103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.560103 (E_RNA) where: Base-Base interactions energy: -448.197 where: short stacking energy: -182.072 Base-Backbone interact. energy: -1.868 local terms energy: -226.495344 where: bonds (distance) C4'-P energy: -49.948 bonds (distance) P-C4' energy: -44.435 flat angles C4'-P-C4' energy: -49.726 flat angles P-C4'-P energy: -37.769 tors. eta vs tors. theta energy: -44.617 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -719.174874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.174874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.174874 (E_RNA) where: Base-Base interactions energy: -409.349 where: short stacking energy: -157.441 Base-Backbone interact. energy: 4.381 local terms energy: -179.207318 where: bonds (distance) C4'-P energy: -44.261 bonds (distance) P-C4' energy: -52.759 flat angles C4'-P-C4' energy: -38.039 flat angles P-C4'-P energy: -20.256 tors. eta vs tors. theta energy: -23.893 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -741.308586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.308586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.108586 (E_RNA) where: Base-Base interactions energy: -399.741 where: short stacking energy: -170.195 Base-Backbone interact. energy: -2.402 local terms energy: -205.966089 where: bonds (distance) C4'-P energy: -40.987 bonds (distance) P-C4' energy: -46.863 flat angles C4'-P-C4' energy: -49.896 flat angles P-C4'-P energy: -33.853 tors. eta vs tors. theta energy: -34.367 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -1084.031072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.031072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.831072 (E_RNA) where: Base-Base interactions energy: -642.586 where: short stacking energy: -250.129 Base-Backbone interact. energy: -0.680 local terms energy: -307.565602 where: bonds (distance) C4'-P energy: -60.883 bonds (distance) P-C4' energy: -55.015 flat angles C4'-P-C4' energy: -64.712 flat angles P-C4'-P energy: -52.871 tors. eta vs tors. theta energy: -74.084 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -997.794403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.794403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.994403 (E_RNA) where: Base-Base interactions energy: -581.560 where: short stacking energy: -263.603 Base-Backbone interact. energy: -2.410 local terms energy: -277.025098 where: bonds (distance) C4'-P energy: -52.932 bonds (distance) P-C4' energy: -55.792 flat angles C4'-P-C4' energy: -64.430 flat angles P-C4'-P energy: -38.037 tors. eta vs tors. theta energy: -65.835 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -1020.753488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.753488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.953488 (E_RNA) where: Base-Base interactions energy: -601.132 where: short stacking energy: -255.877 Base-Backbone interact. energy: -0.834 local terms energy: -281.987512 where: bonds (distance) C4'-P energy: -58.418 bonds (distance) P-C4' energy: -52.427 flat angles C4'-P-C4' energy: -56.971 flat angles P-C4'-P energy: -36.491 tors. eta vs tors. theta energy: -77.680 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -902.903248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.903248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.103248 (E_RNA) where: Base-Base interactions energy: -509.046 where: short stacking energy: -209.724 Base-Backbone interact. energy: -1.175 local terms energy: -255.882470 where: bonds (distance) C4'-P energy: -41.539 bonds (distance) P-C4' energy: -54.087 flat angles C4'-P-C4' energy: -57.431 flat angles P-C4'-P energy: -47.422 tors. eta vs tors. theta energy: -55.404 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -921.563265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.563265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.363265 (E_RNA) where: Base-Base interactions energy: -524.198 where: short stacking energy: -230.357 Base-Backbone interact. energy: 2.005 local terms energy: -266.170362 where: bonds (distance) C4'-P energy: -54.278 bonds (distance) P-C4' energy: -56.065 flat angles C4'-P-C4' energy: -53.452 flat angles P-C4'-P energy: -34.979 tors. eta vs tors. theta energy: -67.396 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -822.418582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.418582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.418582 (E_RNA) where: Base-Base interactions energy: -450.473 where: short stacking energy: -198.195 Base-Backbone interact. energy: -0.600 local terms energy: -245.345482 where: bonds (distance) C4'-P energy: -56.139 bonds (distance) P-C4' energy: -55.210 flat angles C4'-P-C4' energy: -55.048 flat angles P-C4'-P energy: -30.951 tors. eta vs tors. theta energy: -47.997 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -841.077018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.077018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.077018 (E_RNA) where: Base-Base interactions energy: -460.036 where: short stacking energy: -202.041 Base-Backbone interact. energy: -0.447 local terms energy: -245.593272 where: bonds (distance) C4'-P energy: -43.108 bonds (distance) P-C4' energy: -57.118 flat angles C4'-P-C4' energy: -59.014 flat angles P-C4'-P energy: -32.617 tors. eta vs tors. theta energy: -53.736 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -814.900608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.900608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.700608 (E_RNA) where: Base-Base interactions energy: -463.218 where: short stacking energy: -207.322 Base-Backbone interact. energy: -0.423 local terms energy: -218.059950 where: bonds (distance) C4'-P energy: -35.249 bonds (distance) P-C4' energy: -46.848 flat angles C4'-P-C4' energy: -48.778 flat angles P-C4'-P energy: -36.178 tors. eta vs tors. theta energy: -51.007 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -720.206297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.206297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.006297 (E_RNA) where: Base-Base interactions energy: -392.150 where: short stacking energy: -168.951 Base-Backbone interact. energy: 1.384 local terms energy: -205.239624 where: bonds (distance) C4'-P energy: -51.320 bonds (distance) P-C4' energy: -46.868 flat angles C4'-P-C4' energy: -47.028 flat angles P-C4'-P energy: -23.361 tors. eta vs tors. theta energy: -36.664 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -727.715052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.715052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.915052 (E_RNA) where: Base-Base interactions energy: -390.223 where: short stacking energy: -160.398 Base-Backbone interact. energy: 2.174 local terms energy: -211.866611 where: bonds (distance) C4'-P energy: -55.538 bonds (distance) P-C4' energy: -49.564 flat angles C4'-P-C4' energy: -38.933 flat angles P-C4'-P energy: -32.479 tors. eta vs tors. theta energy: -35.353 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -1094.662091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.662091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.662091 (E_RNA) where: Base-Base interactions energy: -653.484 where: short stacking energy: -268.276 Base-Backbone interact. energy: 0.302 local terms energy: -306.479793 where: bonds (distance) C4'-P energy: -58.524 bonds (distance) P-C4' energy: -50.745 flat angles C4'-P-C4' energy: -72.768 flat angles P-C4'-P energy: -44.199 tors. eta vs tors. theta energy: -80.243 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -991.788059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.788059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.988059 (E_RNA) where: Base-Base interactions energy: -570.372 where: short stacking energy: -259.376 Base-Backbone interact. energy: -1.717 local terms energy: -282.899499 where: bonds (distance) C4'-P energy: -50.174 bonds (distance) P-C4' energy: -57.452 flat angles C4'-P-C4' energy: -59.214 flat angles P-C4'-P energy: -46.786 tors. eta vs tors. theta energy: -69.273 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -998.618859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.618859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.418859 (E_RNA) where: Base-Base interactions energy: -600.077 where: short stacking energy: -233.699 Base-Backbone interact. energy: -0.030 local terms energy: -265.311964 where: bonds (distance) C4'-P energy: -51.088 bonds (distance) P-C4' energy: -51.473 flat angles C4'-P-C4' energy: -53.935 flat angles P-C4'-P energy: -42.438 tors. eta vs tors. theta energy: -66.378 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -915.488888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.488888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.888888 (E_RNA) where: Base-Base interactions energy: -517.153 where: short stacking energy: -227.019 Base-Backbone interact. energy: 0.337 local terms energy: -269.072319 where: bonds (distance) C4'-P energy: -42.995 bonds (distance) P-C4' energy: -58.759 flat angles C4'-P-C4' energy: -55.089 flat angles P-C4'-P energy: -41.410 tors. eta vs tors. theta energy: -70.818 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -928.821802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.821802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.821802 (E_RNA) where: Base-Base interactions energy: -538.795 where: short stacking energy: -241.889 Base-Backbone interact. energy: -1.562 local terms energy: -253.464885 where: bonds (distance) C4'-P energy: -49.777 bonds (distance) P-C4' energy: -49.687 flat angles C4'-P-C4' energy: -49.682 flat angles P-C4'-P energy: -37.528 tors. eta vs tors. theta energy: -66.791 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -843.380833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.380833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.780833 (E_RNA) where: Base-Base interactions energy: -474.830 where: short stacking energy: -214.960 Base-Backbone interact. energy: 0.315 local terms energy: -239.265790 where: bonds (distance) C4'-P energy: -43.381 bonds (distance) P-C4' energy: -47.970 flat angles C4'-P-C4' energy: -61.333 flat angles P-C4'-P energy: -29.288 tors. eta vs tors. theta energy: -57.294 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -846.538175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.538175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.538175 (E_RNA) where: Base-Base interactions energy: -473.915 where: short stacking energy: -195.304 Base-Backbone interact. energy: -2.243 local terms energy: -235.380295 where: bonds (distance) C4'-P energy: -47.107 bonds (distance) P-C4' energy: -46.131 flat angles C4'-P-C4' energy: -49.110 flat angles P-C4'-P energy: -37.826 tors. eta vs tors. theta energy: -55.207 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -821.289416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.289416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.089416 (E_RNA) where: Base-Base interactions energy: -463.053 where: short stacking energy: -191.693 Base-Backbone interact. energy: 2.432 local terms energy: -227.468654 where: bonds (distance) C4'-P energy: -42.279 bonds (distance) P-C4' energy: -50.464 flat angles C4'-P-C4' energy: -48.191 flat angles P-C4'-P energy: -38.838 tors. eta vs tors. theta energy: -47.696 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -722.784979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.784979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.984979 (E_RNA) where: Base-Base interactions energy: -385.889 where: short stacking energy: -151.266 Base-Backbone interact. energy: -2.792 local terms energy: -197.304279 where: bonds (distance) C4'-P energy: -44.351 bonds (distance) P-C4' energy: -48.046 flat angles C4'-P-C4' energy: -48.458 flat angles P-C4'-P energy: -29.120 tors. eta vs tors. theta energy: -27.329 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -723.223250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.223250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.223250 (E_RNA) where: Base-Base interactions energy: -392.996 where: short stacking energy: -169.037 Base-Backbone interact. energy: -0.265 local terms energy: -203.961815 where: bonds (distance) C4'-P energy: -38.349 bonds (distance) P-C4' energy: -49.173 flat angles C4'-P-C4' energy: -44.755 flat angles P-C4'-P energy: -32.968 tors. eta vs tors. theta energy: -38.716 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -1074.753750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.753750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.953750 (E_RNA) where: Base-Base interactions energy: -654.289 where: short stacking energy: -280.837 Base-Backbone interact. energy: 0.724 local terms energy: -284.389259 where: bonds (distance) C4'-P energy: -53.247 bonds (distance) P-C4' energy: -54.115 flat angles C4'-P-C4' energy: -57.386 flat angles P-C4'-P energy: -39.832 tors. eta vs tors. theta energy: -79.810 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -1018.311097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.311097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.111097 (E_RNA) where: Base-Base interactions energy: -604.945 where: short stacking energy: -250.928 Base-Backbone interact. energy: -0.054 local terms energy: -280.112873 where: bonds (distance) C4'-P energy: -50.855 bonds (distance) P-C4' energy: -59.396 flat angles C4'-P-C4' energy: -58.111 flat angles P-C4'-P energy: -41.346 tors. eta vs tors. theta energy: -70.404 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -966.127834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.127834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.927834 (E_RNA) where: Base-Base interactions energy: -566.725 where: short stacking energy: -224.156 Base-Backbone interact. energy: -1.051 local terms energy: -265.151731 where: bonds (distance) C4'-P energy: -54.502 bonds (distance) P-C4' energy: -53.622 flat angles C4'-P-C4' energy: -64.415 flat angles P-C4'-P energy: -30.999 tors. eta vs tors. theta energy: -61.613 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -902.589408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.589408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.389408 (E_RNA) where: Base-Base interactions energy: -516.415 where: short stacking energy: -225.809 Base-Backbone interact. energy: 2.569 local terms energy: -255.542816 where: bonds (distance) C4'-P energy: -47.113 bonds (distance) P-C4' energy: -59.910 flat angles C4'-P-C4' energy: -42.781 flat angles P-C4'-P energy: -47.937 tors. eta vs tors. theta energy: -57.802 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -937.607089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.607089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.807089 (E_RNA) where: Base-Base interactions energy: -541.298 where: short stacking energy: -216.575 Base-Backbone interact. energy: -1.103 local terms energy: -258.406606 where: bonds (distance) C4'-P energy: -45.303 bonds (distance) P-C4' energy: -45.430 flat angles C4'-P-C4' energy: -61.815 flat angles P-C4'-P energy: -36.112 tors. eta vs tors. theta energy: -69.747 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -863.565878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.565878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.565878 (E_RNA) where: Base-Base interactions energy: -487.236 where: short stacking energy: -208.220 Base-Backbone interact. energy: -1.748 local terms energy: -239.581752 where: bonds (distance) C4'-P energy: -47.755 bonds (distance) P-C4' energy: -40.105 flat angles C4'-P-C4' energy: -66.442 flat angles P-C4'-P energy: -38.309 tors. eta vs tors. theta energy: -46.970 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -867.061159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.061159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.661159 (E_RNA) where: Base-Base interactions energy: -489.233 where: short stacking energy: -223.478 Base-Backbone interact. energy: -1.060 local terms energy: -245.368189 where: bonds (distance) C4'-P energy: -40.855 bonds (distance) P-C4' energy: -59.708 flat angles C4'-P-C4' energy: -57.251 flat angles P-C4'-P energy: -32.057 tors. eta vs tors. theta energy: -55.497 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -827.974257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.974257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.974257 (E_RNA) where: Base-Base interactions energy: -469.192 where: short stacking energy: -185.064 Base-Backbone interact. energy: 7.369 local terms energy: -231.151540 where: bonds (distance) C4'-P energy: -36.872 bonds (distance) P-C4' energy: -54.028 flat angles C4'-P-C4' energy: -58.131 flat angles P-C4'-P energy: -34.900 tors. eta vs tors. theta energy: -47.220 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -752.752894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.752894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.952894 (E_RNA) where: Base-Base interactions energy: -408.049 where: short stacking energy: -176.481 Base-Backbone interact. energy: -1.322 local terms energy: -206.582291 where: bonds (distance) C4'-P energy: -39.230 bonds (distance) P-C4' energy: -50.118 flat angles C4'-P-C4' energy: -50.903 flat angles P-C4'-P energy: -20.522 tors. eta vs tors. theta energy: -45.809 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -723.773513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.773513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.373513 (E_RNA) where: Base-Base interactions energy: -396.969 where: short stacking energy: -167.779 Base-Backbone interact. energy: -0.350 local terms energy: -195.054001 where: bonds (distance) C4'-P energy: -36.608 bonds (distance) P-C4' energy: -46.362 flat angles C4'-P-C4' energy: -39.322 flat angles P-C4'-P energy: -37.528 tors. eta vs tors. theta energy: -35.235 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -1060.304796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.304796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.304796 (E_RNA) where: Base-Base interactions energy: -635.102 where: short stacking energy: -262.495 Base-Backbone interact. energy: -1.341 local terms energy: -288.862008 where: bonds (distance) C4'-P energy: -54.665 bonds (distance) P-C4' energy: -53.539 flat angles C4'-P-C4' energy: -63.913 flat angles P-C4'-P energy: -41.816 tors. eta vs tors. theta energy: -74.929 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -1022.224285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.224285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.424285 (E_RNA) where: Base-Base interactions energy: -599.900 where: short stacking energy: -252.327 Base-Backbone interact. energy: -2.317 local terms energy: -283.207490 where: bonds (distance) C4'-P energy: -54.389 bonds (distance) P-C4' energy: -47.420 flat angles C4'-P-C4' energy: -71.508 flat angles P-C4'-P energy: -33.018 tors. eta vs tors. theta energy: -76.872 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -930.024687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.024687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.224687 (E_RNA) where: Base-Base interactions energy: -506.121 where: short stacking energy: -216.375 Base-Backbone interact. energy: -0.961 local terms energy: -286.142989 where: bonds (distance) C4'-P energy: -52.530 bonds (distance) P-C4' energy: -57.921 flat angles C4'-P-C4' energy: -62.993 flat angles P-C4'-P energy: -43.791 tors. eta vs tors. theta energy: -68.909 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -936.042687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.042687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.042687 (E_RNA) where: Base-Base interactions energy: -524.805 where: short stacking energy: -219.483 Base-Backbone interact. energy: -1.703 local terms energy: -274.533981 where: bonds (distance) C4'-P energy: -58.823 bonds (distance) P-C4' energy: -56.836 flat angles C4'-P-C4' energy: -61.534 flat angles P-C4'-P energy: -38.381 tors. eta vs tors. theta energy: -58.959 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -890.646323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.646323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.846323 (E_RNA) where: Base-Base interactions energy: -517.858 where: short stacking energy: -229.974 Base-Backbone interact. energy: 0.979 local terms energy: -236.966580 where: bonds (distance) C4'-P energy: -41.748 bonds (distance) P-C4' energy: -54.248 flat angles C4'-P-C4' energy: -53.966 flat angles P-C4'-P energy: -32.230 tors. eta vs tors. theta energy: -54.775 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -897.501253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.501253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.501253 (E_RNA) where: Base-Base interactions energy: -525.568 where: short stacking energy: -215.664 Base-Backbone interact. energy: -2.556 local terms energy: -234.377542 where: bonds (distance) C4'-P energy: -45.659 bonds (distance) P-C4' energy: -48.562 flat angles C4'-P-C4' energy: -49.599 flat angles P-C4'-P energy: -39.762 tors. eta vs tors. theta energy: -50.796 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -832.835426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.835426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.835426 (E_RNA) where: Base-Base interactions energy: -458.685 where: short stacking energy: -198.850 Base-Backbone interact. energy: -2.306 local terms energy: -236.844628 where: bonds (distance) C4'-P energy: -45.642 bonds (distance) P-C4' energy: -55.405 flat angles C4'-P-C4' energy: -56.593 flat angles P-C4'-P energy: -29.973 tors. eta vs tors. theta energy: -49.232 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -784.167007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.167007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.167007 (E_RNA) where: Base-Base interactions energy: -424.576 where: short stacking energy: -185.803 Base-Backbone interact. energy: 0.080 local terms energy: -224.670253 where: bonds (distance) C4'-P energy: -50.141 bonds (distance) P-C4' energy: -48.354 flat angles C4'-P-C4' energy: -45.928 flat angles P-C4'-P energy: -31.720 tors. eta vs tors. theta energy: -48.528 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -761.628898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.628898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.028898 (E_RNA) where: Base-Base interactions energy: -421.554 where: short stacking energy: -174.499 Base-Backbone interact. energy: 1.951 local terms energy: -212.425798 where: bonds (distance) C4'-P energy: -47.785 bonds (distance) P-C4' energy: -50.189 flat angles C4'-P-C4' energy: -48.134 flat angles P-C4'-P energy: -27.464 tors. eta vs tors. theta energy: -38.855 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -745.201038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.201038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.401038 (E_RNA) where: Base-Base interactions energy: -413.102 where: short stacking energy: -157.507 Base-Backbone interact. energy: -0.292 local terms energy: -195.006722 where: bonds (distance) C4'-P energy: -39.132 bonds (distance) P-C4' energy: -32.451 flat angles C4'-P-C4' energy: -55.031 flat angles P-C4'-P energy: -29.125 tors. eta vs tors. theta energy: -39.267 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -1065.996047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.996047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.996047 (E_RNA) where: Base-Base interactions energy: -633.148 where: short stacking energy: -250.372 Base-Backbone interact. energy: 1.156 local terms energy: -299.003849 where: bonds (distance) C4'-P energy: -57.922 bonds (distance) P-C4' energy: -58.306 flat angles C4'-P-C4' energy: -68.405 flat angles P-C4'-P energy: -43.864 tors. eta vs tors. theta energy: -70.507 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -1056.427172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.427172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.027172 (E_RNA) where: Base-Base interactions energy: -643.382 where: short stacking energy: -253.302 Base-Backbone interact. energy: -0.007 local terms energy: -281.637268 where: bonds (distance) C4'-P energy: -59.027 bonds (distance) P-C4' energy: -47.812 flat angles C4'-P-C4' energy: -58.649 flat angles P-C4'-P energy: -38.922 tors. eta vs tors. theta energy: -77.227 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -934.578162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.578162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.578162 (E_RNA) where: Base-Base interactions energy: -530.567 where: short stacking energy: -235.436 Base-Backbone interact. energy: -0.628 local terms energy: -268.383209 where: bonds (distance) C4'-P energy: -49.930 bonds (distance) P-C4' energy: -59.478 flat angles C4'-P-C4' energy: -53.656 flat angles P-C4'-P energy: -44.433 tors. eta vs tors. theta energy: -60.887 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -921.553054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.553054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.953054 (E_RNA) where: Base-Base interactions energy: -539.973 where: short stacking energy: -232.160 Base-Backbone interact. energy: -0.594 local terms energy: -251.386095 where: bonds (distance) C4'-P energy: -50.301 bonds (distance) P-C4' energy: -53.565 flat angles C4'-P-C4' energy: -47.169 flat angles P-C4'-P energy: -39.647 tors. eta vs tors. theta energy: -60.705 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -909.620461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.620461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.220461 (E_RNA) where: Base-Base interactions energy: -524.492 where: short stacking energy: -222.322 Base-Backbone interact. energy: -0.464 local terms energy: -253.264646 where: bonds (distance) C4'-P energy: -58.675 bonds (distance) P-C4' energy: -51.293 flat angles C4'-P-C4' energy: -54.318 flat angles P-C4'-P energy: -26.907 tors. eta vs tors. theta energy: -62.071 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -906.891811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.891811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.891811 (E_RNA) where: Base-Base interactions energy: -514.751 where: short stacking energy: -204.713 Base-Backbone interact. energy: 1.037 local terms energy: -258.176929 where: bonds (distance) C4'-P energy: -58.287 bonds (distance) P-C4' energy: -50.271 flat angles C4'-P-C4' energy: -55.548 flat angles P-C4'-P energy: -33.303 tors. eta vs tors. theta energy: -60.768 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -857.643362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.643362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.843362 (E_RNA) where: Base-Base interactions energy: -487.501 where: short stacking energy: -215.846 Base-Backbone interact. energy: -0.829 local terms energy: -241.513653 where: bonds (distance) C4'-P energy: -44.906 bonds (distance) P-C4' energy: -53.410 flat angles C4'-P-C4' energy: -52.684 flat angles P-C4'-P energy: -32.153 tors. eta vs tors. theta energy: -58.360 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -796.238701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.238701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.238701 (E_RNA) where: Base-Base interactions energy: -433.245 where: short stacking energy: -184.845 Base-Backbone interact. energy: -2.718 local terms energy: -225.275857 where: bonds (distance) C4'-P energy: -41.033 bonds (distance) P-C4' energy: -56.011 flat angles C4'-P-C4' energy: -55.203 flat angles P-C4'-P energy: -29.392 tors. eta vs tors. theta energy: -43.637 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -766.631392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.631392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.231392 (E_RNA) where: Base-Base interactions energy: -420.315 where: short stacking energy: -178.727 Base-Backbone interact. energy: -0.444 local terms energy: -214.472790 where: bonds (distance) C4'-P energy: -42.360 bonds (distance) P-C4' energy: -43.839 flat angles C4'-P-C4' energy: -50.473 flat angles P-C4'-P energy: -35.130 tors. eta vs tors. theta energy: -42.672 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -724.491177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.491177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.291177 (E_RNA) where: Base-Base interactions energy: -401.308 where: short stacking energy: -151.432 Base-Backbone interact. energy: -1.865 local terms energy: -188.118163 where: bonds (distance) C4'-P energy: -53.584 bonds (distance) P-C4' energy: -38.834 flat angles C4'-P-C4' energy: -37.739 flat angles P-C4'-P energy: -23.551 tors. eta vs tors. theta energy: -34.410 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -1096.929989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.929989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.129989 (E_RNA) where: Base-Base interactions energy: -652.719 where: short stacking energy: -257.376 Base-Backbone interact. energy: 0.423 local terms energy: -307.834307 where: bonds (distance) C4'-P energy: -64.089 bonds (distance) P-C4' energy: -49.807 flat angles C4'-P-C4' energy: -68.420 flat angles P-C4'-P energy: -41.937 tors. eta vs tors. theta energy: -83.581 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -1036.281385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.281385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.481385 (E_RNA) where: Base-Base interactions energy: -627.856 where: short stacking energy: -256.484 Base-Backbone interact. energy: 0.774 local terms energy: -272.398943 where: bonds (distance) C4'-P energy: -56.292 bonds (distance) P-C4' energy: -61.538 flat angles C4'-P-C4' energy: -55.646 flat angles P-C4'-P energy: -28.461 tors. eta vs tors. theta energy: -70.461 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -950.615651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.615651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.615651 (E_RNA) where: Base-Base interactions energy: -529.882 where: short stacking energy: -242.833 Base-Backbone interact. energy: 1.193 local terms energy: -286.926824 where: bonds (distance) C4'-P energy: -55.734 bonds (distance) P-C4' energy: -57.385 flat angles C4'-P-C4' energy: -60.395 flat angles P-C4'-P energy: -42.649 tors. eta vs tors. theta energy: -70.763 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -912.043687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.043687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.243687 (E_RNA) where: Base-Base interactions energy: -529.977 where: short stacking energy: -224.413 Base-Backbone interact. energy: 1.012 local terms energy: -246.279132 where: bonds (distance) C4'-P energy: -43.845 bonds (distance) P-C4' energy: -58.979 flat angles C4'-P-C4' energy: -49.698 flat angles P-C4'-P energy: -41.603 tors. eta vs tors. theta energy: -52.155 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -937.079596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.079596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.279596 (E_RNA) where: Base-Base interactions energy: -543.536 where: short stacking energy: -214.831 Base-Backbone interact. energy: 0.109 local terms energy: -256.852339 where: bonds (distance) C4'-P energy: -51.726 bonds (distance) P-C4' energy: -51.348 flat angles C4'-P-C4' energy: -56.631 flat angles P-C4'-P energy: -33.303 tors. eta vs tors. theta energy: -63.844 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -915.982996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.982996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.982996 (E_RNA) where: Base-Base interactions energy: -529.472 where: short stacking energy: -213.665 Base-Backbone interact. energy: 1.169 local terms energy: -252.680057 where: bonds (distance) C4'-P energy: -44.226 bonds (distance) P-C4' energy: -60.137 flat angles C4'-P-C4' energy: -54.077 flat angles P-C4'-P energy: -37.064 tors. eta vs tors. theta energy: -57.177 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -804.063744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.063744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.063744 (E_RNA) where: Base-Base interactions energy: -444.976 where: short stacking energy: -187.021 Base-Backbone interact. energy: -1.957 local terms energy: -222.130539 where: bonds (distance) C4'-P energy: -41.086 bonds (distance) P-C4' energy: -51.179 flat angles C4'-P-C4' energy: -53.741 flat angles P-C4'-P energy: -35.775 tors. eta vs tors. theta energy: -40.350 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -742.910759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.910759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.910759 (E_RNA) where: Base-Base interactions energy: -417.957 where: short stacking energy: -164.590 Base-Backbone interact. energy: -1.655 local terms energy: -188.299116 where: bonds (distance) C4'-P energy: -41.249 bonds (distance) P-C4' energy: -49.187 flat angles C4'-P-C4' energy: -42.174 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -35.602 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -733.477297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.477297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.277297 (E_RNA) where: Base-Base interactions energy: -393.412 where: short stacking energy: -159.486 Base-Backbone interact. energy: 1.495 local terms energy: -208.360025 where: bonds (distance) C4'-P energy: -44.559 bonds (distance) P-C4' energy: -52.504 flat angles C4'-P-C4' energy: -54.669 flat angles P-C4'-P energy: -24.665 tors. eta vs tors. theta energy: -31.963 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -702.264096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.264096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.464096 (E_RNA) where: Base-Base interactions energy: -393.074 where: short stacking energy: -148.964 Base-Backbone interact. energy: -1.659 local terms energy: -179.731235 where: bonds (distance) C4'-P energy: -34.705 bonds (distance) P-C4' energy: -42.000 flat angles C4'-P-C4' energy: -46.240 flat angles P-C4'-P energy: -24.202 tors. eta vs tors. theta energy: -32.585 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -1109.149900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.149900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.349900 (E_RNA) where: Base-Base interactions energy: -671.142 where: short stacking energy: -264.377 Base-Backbone interact. energy: -1.301 local terms energy: -299.906339 where: bonds (distance) C4'-P energy: -61.879 bonds (distance) P-C4' energy: -53.996 flat angles C4'-P-C4' energy: -61.815 flat angles P-C4'-P energy: -43.266 tors. eta vs tors. theta energy: -78.949 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -1051.924884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.924884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.924884 (E_RNA) where: Base-Base interactions energy: -635.065 where: short stacking energy: -252.680 Base-Backbone interact. energy: -2.754 local terms energy: -279.105566 where: bonds (distance) C4'-P energy: -52.927 bonds (distance) P-C4' energy: -51.946 flat angles C4'-P-C4' energy: -64.906 flat angles P-C4'-P energy: -43.069 tors. eta vs tors. theta energy: -66.257 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -948.415427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.415427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.615427 (E_RNA) where: Base-Base interactions energy: -525.027 where: short stacking energy: -255.857 Base-Backbone interact. energy: 0.521 local terms energy: -287.109015 where: bonds (distance) C4'-P energy: -44.852 bonds (distance) P-C4' energy: -57.837 flat angles C4'-P-C4' energy: -62.403 flat angles P-C4'-P energy: -47.519 tors. eta vs tors. theta energy: -74.498 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -915.467307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.467307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.667307 (E_RNA) where: Base-Base interactions energy: -515.377 where: short stacking energy: -230.571 Base-Backbone interact. energy: -1.130 local terms energy: -262.160155 where: bonds (distance) C4'-P energy: -53.500 bonds (distance) P-C4' energy: -55.012 flat angles C4'-P-C4' energy: -63.450 flat angles P-C4'-P energy: -33.606 tors. eta vs tors. theta energy: -56.592 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -862.000489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.000489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.000489 (E_RNA) where: Base-Base interactions energy: -478.400 where: short stacking energy: -213.506 Base-Backbone interact. energy: -0.559 local terms energy: -248.041335 where: bonds (distance) C4'-P energy: -52.027 bonds (distance) P-C4' energy: -51.411 flat angles C4'-P-C4' energy: -56.946 flat angles P-C4'-P energy: -28.175 tors. eta vs tors. theta energy: -59.482 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -933.780229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.780229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.580229 (E_RNA) where: Base-Base interactions energy: -534.387 where: short stacking energy: -233.061 Base-Backbone interact. energy: 2.908 local terms energy: -269.101155 where: bonds (distance) C4'-P energy: -58.295 bonds (distance) P-C4' energy: -42.956 flat angles C4'-P-C4' energy: -59.390 flat angles P-C4'-P energy: -41.031 tors. eta vs tors. theta energy: -67.429 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -841.682631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.682631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.682631 (E_RNA) where: Base-Base interactions energy: -475.035 where: short stacking energy: -201.640 Base-Backbone interact. energy: -0.982 local terms energy: -230.665921 where: bonds (distance) C4'-P energy: -49.419 bonds (distance) P-C4' energy: -48.262 flat angles C4'-P-C4' energy: -45.184 flat angles P-C4'-P energy: -32.524 tors. eta vs tors. theta energy: -55.278 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -772.269818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.269818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.869818 (E_RNA) where: Base-Base interactions energy: -419.200 where: short stacking energy: -176.986 Base-Backbone interact. energy: -0.425 local terms energy: -221.244910 where: bonds (distance) C4'-P energy: -56.060 bonds (distance) P-C4' energy: -51.123 flat angles C4'-P-C4' energy: -48.050 flat angles P-C4'-P energy: -27.220 tors. eta vs tors. theta energy: -38.792 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -754.459588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.459588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.459588 (E_RNA) where: Base-Base interactions energy: -436.559 where: short stacking energy: -164.697 Base-Backbone interact. energy: -1.213 local terms energy: -181.686987 where: bonds (distance) C4'-P energy: -58.504 bonds (distance) P-C4' energy: -25.207 flat angles C4'-P-C4' energy: -53.045 flat angles P-C4'-P energy: -17.074 tors. eta vs tors. theta energy: -27.857 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -734.512643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.512643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.112643 (E_RNA) where: Base-Base interactions energy: -396.894 where: short stacking energy: -163.746 Base-Backbone interact. energy: -0.619 local terms energy: -205.599069 where: bonds (distance) C4'-P energy: -48.768 bonds (distance) P-C4' energy: -48.547 flat angles C4'-P-C4' energy: -40.721 flat angles P-C4'-P energy: -35.491 tors. eta vs tors. theta energy: -32.072 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -1113.237027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.237027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.237027 (E_RNA) where: Base-Base interactions energy: -676.806 where: short stacking energy: -282.529 Base-Backbone interact. energy: -2.560 local terms energy: -298.870857 where: bonds (distance) C4'-P energy: -53.596 bonds (distance) P-C4' energy: -56.250 flat angles C4'-P-C4' energy: -65.696 flat angles P-C4'-P energy: -45.427 tors. eta vs tors. theta energy: -77.902 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -1036.666569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.666569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.666569 (E_RNA) where: Base-Base interactions energy: -626.105 where: short stacking energy: -228.806 Base-Backbone interact. energy: -1.611 local terms energy: -273.950324 where: bonds (distance) C4'-P energy: -49.717 bonds (distance) P-C4' energy: -50.802 flat angles C4'-P-C4' energy: -65.630 flat angles P-C4'-P energy: -43.331 tors. eta vs tors. theta energy: -64.471 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -961.922972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.922972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.122972 (E_RNA) where: Base-Base interactions energy: -548.224 where: short stacking energy: -253.846 Base-Backbone interact. energy: 0.193 local terms energy: -277.091919 where: bonds (distance) C4'-P energy: -52.047 bonds (distance) P-C4' energy: -50.996 flat angles C4'-P-C4' energy: -61.868 flat angles P-C4'-P energy: -35.091 tors. eta vs tors. theta energy: -77.090 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -942.373273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.373273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.573273 (E_RNA) where: Base-Base interactions energy: -520.231 where: short stacking energy: -241.225 Base-Backbone interact. energy: -2.307 local terms energy: -283.035642 where: bonds (distance) C4'-P energy: -57.591 bonds (distance) P-C4' energy: -47.104 flat angles C4'-P-C4' energy: -62.401 flat angles P-C4'-P energy: -42.550 tors. eta vs tors. theta energy: -73.389 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -952.029006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.029006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.029006 (E_RNA) where: Base-Base interactions energy: -554.646 where: short stacking energy: -229.376 Base-Backbone interact. energy: -0.551 local terms energy: -261.831658 where: bonds (distance) C4'-P energy: -48.947 bonds (distance) P-C4' energy: -56.571 flat angles C4'-P-C4' energy: -57.409 flat angles P-C4'-P energy: -33.824 tors. eta vs tors. theta energy: -65.081 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -871.562574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.562574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.362574 (E_RNA) where: Base-Base interactions energy: -504.881 where: short stacking energy: -221.264 Base-Backbone interact. energy: 1.660 local terms energy: -235.140760 where: bonds (distance) C4'-P energy: -42.481 bonds (distance) P-C4' energy: -47.689 flat angles C4'-P-C4' energy: -53.650 flat angles P-C4'-P energy: -30.211 tors. eta vs tors. theta energy: -61.110 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -831.802454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.802454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.202454 (E_RNA) where: Base-Base interactions energy: -468.049 where: short stacking energy: -203.365 Base-Backbone interact. energy: -0.359 local terms energy: -233.794686 where: bonds (distance) C4'-P energy: -51.453 bonds (distance) P-C4' energy: -47.050 flat angles C4'-P-C4' energy: -52.663 flat angles P-C4'-P energy: -31.219 tors. eta vs tors. theta energy: -51.410 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -772.879735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.879735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.679735 (E_RNA) where: Base-Base interactions energy: -424.892 where: short stacking energy: -182.049 Base-Backbone interact. energy: 0.031 local terms energy: -214.818801 where: bonds (distance) C4'-P energy: -51.254 bonds (distance) P-C4' energy: -39.033 flat angles C4'-P-C4' energy: -52.654 flat angles P-C4'-P energy: -30.574 tors. eta vs tors. theta energy: -41.305 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -763.476997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.476997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.476997 (E_RNA) where: Base-Base interactions energy: -411.782 where: short stacking energy: -170.068 Base-Backbone interact. energy: -0.863 local terms energy: -215.831785 where: bonds (distance) C4'-P energy: -43.186 bonds (distance) P-C4' energy: -46.208 flat angles C4'-P-C4' energy: -51.999 flat angles P-C4'-P energy: -29.454 tors. eta vs tors. theta energy: -44.984 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -714.258470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.258470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.258470 (E_RNA) where: Base-Base interactions energy: -385.798 where: short stacking energy: -159.151 Base-Backbone interact. energy: 0.395 local terms energy: -193.855248 where: bonds (distance) C4'-P energy: -49.074 bonds (distance) P-C4' energy: -43.361 flat angles C4'-P-C4' energy: -44.037 flat angles P-C4'-P energy: -24.019 tors. eta vs tors. theta energy: -33.364 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -1077.363283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.363283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.563283 (E_RNA) where: Base-Base interactions energy: -668.981 where: short stacking energy: -265.761 Base-Backbone interact. energy: -1.310 local terms energy: -270.272230 where: bonds (distance) C4'-P energy: -50.585 bonds (distance) P-C4' energy: -45.038 flat angles C4'-P-C4' energy: -50.379 flat angles P-C4'-P energy: -43.138 tors. eta vs tors. theta energy: -81.131 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -1007.299448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.299448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.099448 (E_RNA) where: Base-Base interactions energy: -599.984 where: short stacking energy: -242.648 Base-Backbone interact. energy: -2.336 local terms energy: -271.779208 where: bonds (distance) C4'-P energy: -47.416 bonds (distance) P-C4' energy: -48.360 flat angles C4'-P-C4' energy: -60.992 flat angles P-C4'-P energy: -36.553 tors. eta vs tors. theta energy: -78.459 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -980.762003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.762003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.962003 (E_RNA) where: Base-Base interactions energy: -564.596 where: short stacking energy: -252.410 Base-Backbone interact. energy: -1.182 local terms energy: -278.183806 where: bonds (distance) C4'-P energy: -55.913 bonds (distance) P-C4' energy: -60.424 flat angles C4'-P-C4' energy: -62.627 flat angles P-C4'-P energy: -33.439 tors. eta vs tors. theta energy: -65.781 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -950.292836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.292836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.492836 (E_RNA) where: Base-Base interactions energy: -556.759 where: short stacking energy: -220.266 Base-Backbone interact. energy: -2.333 local terms energy: -254.400746 where: bonds (distance) C4'-P energy: -42.350 bonds (distance) P-C4' energy: -52.682 flat angles C4'-P-C4' energy: -59.414 flat angles P-C4'-P energy: -38.934 tors. eta vs tors. theta energy: -61.020 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -939.698967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.698967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.498967 (E_RNA) where: Base-Base interactions energy: -538.843 where: short stacking energy: -237.104 Base-Backbone interact. energy: -0.449 local terms energy: -267.206498 where: bonds (distance) C4'-P energy: -55.890 bonds (distance) P-C4' energy: -52.359 flat angles C4'-P-C4' energy: -54.508 flat angles P-C4'-P energy: -38.962 tors. eta vs tors. theta energy: -65.487 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -862.063511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.063511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.063511 (E_RNA) where: Base-Base interactions energy: -489.208 where: short stacking energy: -227.026 Base-Backbone interact. energy: -1.111 local terms energy: -236.745023 where: bonds (distance) C4'-P energy: -45.823 bonds (distance) P-C4' energy: -32.147 flat angles C4'-P-C4' energy: -57.704 flat angles P-C4'-P energy: -40.210 tors. eta vs tors. theta energy: -60.860 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -876.085026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.085026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.485026 (E_RNA) where: Base-Base interactions energy: -478.864 where: short stacking energy: -213.292 Base-Backbone interact. energy: 0.549 local terms energy: -268.169631 where: bonds (distance) C4'-P energy: -52.349 bonds (distance) P-C4' energy: -60.731 flat angles C4'-P-C4' energy: -57.714 flat angles P-C4'-P energy: -39.056 tors. eta vs tors. theta energy: -58.319 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -786.625449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.625449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.625449 (E_RNA) where: Base-Base interactions energy: -416.153 where: short stacking energy: -176.321 Base-Backbone interact. energy: -0.498 local terms energy: -234.973883 where: bonds (distance) C4'-P energy: -40.883 bonds (distance) P-C4' energy: -60.120 flat angles C4'-P-C4' energy: -52.460 flat angles P-C4'-P energy: -38.311 tors. eta vs tors. theta energy: -43.201 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -769.962881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.962881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.562881 (E_RNA) where: Base-Base interactions energy: -422.476 where: short stacking energy: -186.862 Base-Backbone interact. energy: -0.021 local terms energy: -216.065369 where: bonds (distance) C4'-P energy: -48.243 bonds (distance) P-C4' energy: -52.240 flat angles C4'-P-C4' energy: -48.415 flat angles P-C4'-P energy: -27.120 tors. eta vs tors. theta energy: -40.047 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -752.165598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.165598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.765598 (E_RNA) where: Base-Base interactions energy: -425.701 where: short stacking energy: -170.196 Base-Backbone interact. energy: -0.551 local terms energy: -194.513725 where: bonds (distance) C4'-P energy: -38.272 bonds (distance) P-C4' energy: -41.609 flat angles C4'-P-C4' energy: -60.041 flat angles P-C4'-P energy: -18.069 tors. eta vs tors. theta energy: -36.523 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -1078.340736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.340736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.140736 (E_RNA) where: Base-Base interactions energy: -650.668 where: short stacking energy: -243.394 Base-Backbone interact. energy: -1.612 local terms energy: -292.861314 where: bonds (distance) C4'-P energy: -62.916 bonds (distance) P-C4' energy: -56.276 flat angles C4'-P-C4' energy: -62.916 flat angles P-C4'-P energy: -46.496 tors. eta vs tors. theta energy: -64.257 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -1026.802383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.802383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.602383 (E_RNA) where: Base-Base interactions energy: -611.115 where: short stacking energy: -250.599 Base-Backbone interact. energy: -1.706 local terms energy: -280.781003 where: bonds (distance) C4'-P energy: -53.469 bonds (distance) P-C4' energy: -59.001 flat angles C4'-P-C4' energy: -60.968 flat angles P-C4'-P energy: -37.273 tors. eta vs tors. theta energy: -70.070 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -958.553934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.553934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.553934 (E_RNA) where: Base-Base interactions energy: -568.819 where: short stacking energy: -215.622 Base-Backbone interact. energy: -1.212 local terms energy: -253.523335 where: bonds (distance) C4'-P energy: -53.522 bonds (distance) P-C4' energy: -60.650 flat angles C4'-P-C4' energy: -48.334 flat angles P-C4'-P energy: -36.313 tors. eta vs tors. theta energy: -54.704 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -929.072425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.072425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.272425 (E_RNA) where: Base-Base interactions energy: -536.735 where: short stacking energy: -236.848 Base-Backbone interact. energy: -0.159 local terms energy: -255.377717 where: bonds (distance) C4'-P energy: -42.384 bonds (distance) P-C4' energy: -44.050 flat angles C4'-P-C4' energy: -53.648 flat angles P-C4'-P energy: -45.671 tors. eta vs tors. theta energy: -69.625 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -948.480406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.480406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.480406 (E_RNA) where: Base-Base interactions energy: -546.341 where: short stacking energy: -243.537 Base-Backbone interact. energy: -0.335 local terms energy: -266.805242 where: bonds (distance) C4'-P energy: -42.568 bonds (distance) P-C4' energy: -56.346 flat angles C4'-P-C4' energy: -58.427 flat angles P-C4'-P energy: -44.825 tors. eta vs tors. theta energy: -64.638 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -903.534889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.534889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.534889 (E_RNA) where: Base-Base interactions energy: -535.954 where: short stacking energy: -223.681 Base-Backbone interact. energy: -0.535 local terms energy: -232.046431 where: bonds (distance) C4'-P energy: -43.545 bonds (distance) P-C4' energy: -54.079 flat angles C4'-P-C4' energy: -50.844 flat angles P-C4'-P energy: -25.599 tors. eta vs tors. theta energy: -57.980 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -852.923469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.923469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.123469 (E_RNA) where: Base-Base interactions energy: -474.693 where: short stacking energy: -214.949 Base-Backbone interact. energy: -0.687 local terms energy: -249.743709 where: bonds (distance) C4'-P energy: -49.834 bonds (distance) P-C4' energy: -51.132 flat angles C4'-P-C4' energy: -54.012 flat angles P-C4'-P energy: -34.138 tors. eta vs tors. theta energy: -60.628 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -791.479089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.479089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.879089 (E_RNA) where: Base-Base interactions energy: -442.197 where: short stacking energy: -181.351 Base-Backbone interact. energy: -0.028 local terms energy: -219.654192 where: bonds (distance) C4'-P energy: -38.997 bonds (distance) P-C4' energy: -47.169 flat angles C4'-P-C4' energy: -55.366 flat angles P-C4'-P energy: -33.381 tors. eta vs tors. theta energy: -44.741 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -750.435307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.435307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.635307 (E_RNA) where: Base-Base interactions energy: -419.062 where: short stacking energy: -184.430 Base-Backbone interact. energy: 1.478 local terms energy: -196.051526 where: bonds (distance) C4'-P energy: -42.323 bonds (distance) P-C4' energy: -42.459 flat angles C4'-P-C4' energy: -49.735 flat angles P-C4'-P energy: -21.938 tors. eta vs tors. theta energy: -39.597 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -772.183099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.183099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.183099 (E_RNA) where: Base-Base interactions energy: -414.749 where: short stacking energy: -182.260 Base-Backbone interact. energy: -1.618 local terms energy: -220.816459 where: bonds (distance) C4'-P energy: -37.791 bonds (distance) P-C4' energy: -57.615 flat angles C4'-P-C4' energy: -47.984 flat angles P-C4'-P energy: -31.960 tors. eta vs tors. theta energy: -45.466 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -1087.748073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.748073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.948073 (E_RNA) where: Base-Base interactions energy: -662.352 where: short stacking energy: -251.104 Base-Backbone interact. energy: -1.010 local terms energy: -287.585966 where: bonds (distance) C4'-P energy: -58.715 bonds (distance) P-C4' energy: -57.032 flat angles C4'-P-C4' energy: -60.689 flat angles P-C4'-P energy: -37.924 tors. eta vs tors. theta energy: -73.225 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -1021.225120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.225120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.225120 (E_RNA) where: Base-Base interactions energy: -607.836 where: short stacking energy: -247.266 Base-Backbone interact. energy: -1.445 local terms energy: -276.944087 where: bonds (distance) C4'-P energy: -52.123 bonds (distance) P-C4' energy: -54.590 flat angles C4'-P-C4' energy: -62.716 flat angles P-C4'-P energy: -38.073 tors. eta vs tors. theta energy: -69.441 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -949.619571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.619571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.819571 (E_RNA) where: Base-Base interactions energy: -554.129 where: short stacking energy: -229.063 Base-Backbone interact. energy: -0.908 local terms energy: -257.782885 where: bonds (distance) C4'-P energy: -47.526 bonds (distance) P-C4' energy: -57.586 flat angles C4'-P-C4' energy: -61.168 flat angles P-C4'-P energy: -31.156 tors. eta vs tors. theta energy: -60.347 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -973.047071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.047071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.647071 (E_RNA) where: Base-Base interactions energy: -577.965 where: short stacking energy: -238.573 Base-Backbone interact. energy: -0.877 local terms energy: -262.805283 where: bonds (distance) C4'-P energy: -49.929 bonds (distance) P-C4' energy: -55.297 flat angles C4'-P-C4' energy: -55.379 flat angles P-C4'-P energy: -33.524 tors. eta vs tors. theta energy: -68.675 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -892.103141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.103141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.303141 (E_RNA) where: Base-Base interactions energy: -516.055 where: short stacking energy: -223.430 Base-Backbone interact. energy: -0.484 local terms energy: -238.763985 where: bonds (distance) C4'-P energy: -48.116 bonds (distance) P-C4' energy: -48.339 flat angles C4'-P-C4' energy: -58.998 flat angles P-C4'-P energy: -26.666 tors. eta vs tors. theta energy: -56.645 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -916.402979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.402979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.202979 (E_RNA) where: Base-Base interactions energy: -517.032 where: short stacking energy: -233.381 Base-Backbone interact. energy: -0.843 local terms energy: -265.328720 where: bonds (distance) C4'-P energy: -51.993 bonds (distance) P-C4' energy: -55.469 flat angles C4'-P-C4' energy: -55.056 flat angles P-C4'-P energy: -35.822 tors. eta vs tors. theta energy: -66.989 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -799.508112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.508112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.308112 (E_RNA) where: Base-Base interactions energy: -433.888 where: short stacking energy: -188.845 Base-Backbone interact. energy: 0.944 local terms energy: -233.363584 where: bonds (distance) C4'-P energy: -54.046 bonds (distance) P-C4' energy: -48.805 flat angles C4'-P-C4' energy: -49.064 flat angles P-C4'-P energy: -34.420 tors. eta vs tors. theta energy: -47.030 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -827.630866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.630866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.030866 (E_RNA) where: Base-Base interactions energy: -457.194 where: short stacking energy: -205.227 Base-Backbone interact. energy: -0.288 local terms energy: -240.548526 where: bonds (distance) C4'-P energy: -40.772 bonds (distance) P-C4' energy: -49.783 flat angles C4'-P-C4' energy: -57.427 flat angles P-C4'-P energy: -38.454 tors. eta vs tors. theta energy: -54.113 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -750.528356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.528356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.528356 (E_RNA) where: Base-Base interactions energy: -420.587 where: short stacking energy: -184.198 Base-Backbone interact. energy: 0.793 local terms energy: -195.734493 where: bonds (distance) C4'-P energy: -45.756 bonds (distance) P-C4' energy: -39.390 flat angles C4'-P-C4' energy: -45.604 flat angles P-C4'-P energy: -30.471 tors. eta vs tors. theta energy: -34.513 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -751.358772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.358772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.758772 (E_RNA) where: Base-Base interactions energy: -412.905 where: short stacking energy: -179.288 Base-Backbone interact. energy: -1.407 local terms energy: -207.446652 where: bonds (distance) C4'-P energy: -43.101 bonds (distance) P-C4' energy: -42.673 flat angles C4'-P-C4' energy: -52.473 flat angles P-C4'-P energy: -31.443 tors. eta vs tors. theta energy: -37.758 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -1051.158035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.158035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.358035 (E_RNA) where: Base-Base interactions energy: -617.028 where: short stacking energy: -262.335 Base-Backbone interact. energy: -1.483 local terms energy: -295.846281 where: bonds (distance) C4'-P energy: -53.567 bonds (distance) P-C4' energy: -50.418 flat angles C4'-P-C4' energy: -61.155 flat angles P-C4'-P energy: -49.020 tors. eta vs tors. theta energy: -81.686 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -1044.711725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.711725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.911725 (E_RNA) where: Base-Base interactions energy: -619.503 where: short stacking energy: -245.992 Base-Backbone interact. energy: -0.531 local terms energy: -287.877625 where: bonds (distance) C4'-P energy: -52.288 bonds (distance) P-C4' energy: -65.256 flat angles C4'-P-C4' energy: -67.141 flat angles P-C4'-P energy: -39.943 tors. eta vs tors. theta energy: -63.250 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -996.328933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.328933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.528933 (E_RNA) where: Base-Base interactions energy: -583.245 where: short stacking energy: -252.461 Base-Backbone interact. energy: -0.250 local terms energy: -276.034261 where: bonds (distance) C4'-P energy: -52.596 bonds (distance) P-C4' energy: -53.049 flat angles C4'-P-C4' energy: -55.410 flat angles P-C4'-P energy: -41.193 tors. eta vs tors. theta energy: -73.787 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -930.341615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.341615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.541615 (E_RNA) where: Base-Base interactions energy: -528.232 where: short stacking energy: -233.976 Base-Backbone interact. energy: -2.642 local terms energy: -262.667962 where: bonds (distance) C4'-P energy: -50.314 bonds (distance) P-C4' energy: -49.252 flat angles C4'-P-C4' energy: -59.453 flat angles P-C4'-P energy: -38.960 tors. eta vs tors. theta energy: -64.689 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -940.814345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.814345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.614345 (E_RNA) where: Base-Base interactions energy: -542.622 where: short stacking energy: -223.342 Base-Backbone interact. energy: -0.527 local terms energy: -264.465226 where: bonds (distance) C4'-P energy: -55.148 bonds (distance) P-C4' energy: -49.748 flat angles C4'-P-C4' energy: -62.103 flat angles P-C4'-P energy: -35.755 tors. eta vs tors. theta energy: -61.711 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -875.500664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.500664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.100664 (E_RNA) where: Base-Base interactions energy: -490.051 where: short stacking energy: -220.236 Base-Backbone interact. energy: -2.167 local terms energy: -251.883024 where: bonds (distance) C4'-P energy: -52.146 bonds (distance) P-C4' energy: -54.170 flat angles C4'-P-C4' energy: -52.576 flat angles P-C4'-P energy: -35.417 tors. eta vs tors. theta energy: -57.574 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -781.680532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.680532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.480532 (E_RNA) where: Base-Base interactions energy: -415.856 where: short stacking energy: -177.355 Base-Backbone interact. energy: -0.795 local terms energy: -231.830065 where: bonds (distance) C4'-P energy: -50.681 bonds (distance) P-C4' energy: -61.440 flat angles C4'-P-C4' energy: -54.234 flat angles P-C4'-P energy: -22.850 tors. eta vs tors. theta energy: -42.625 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -840.269002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.269002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.469002 (E_RNA) where: Base-Base interactions energy: -470.460 where: short stacking energy: -188.107 Base-Backbone interact. energy: -0.627 local terms energy: -232.382089 where: bonds (distance) C4'-P energy: -42.817 bonds (distance) P-C4' energy: -54.915 flat angles C4'-P-C4' energy: -52.157 flat angles P-C4'-P energy: -29.997 tors. eta vs tors. theta energy: -52.495 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -787.790602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.790602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.790602 (E_RNA) where: Base-Base interactions energy: -431.282 where: short stacking energy: -169.650 Base-Backbone interact. energy: -0.399 local terms energy: -221.109874 where: bonds (distance) C4'-P energy: -45.629 bonds (distance) P-C4' energy: -47.398 flat angles C4'-P-C4' energy: -54.514 flat angles P-C4'-P energy: -31.384 tors. eta vs tors. theta energy: -42.185 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -730.244037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.244037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.044037 (E_RNA) where: Base-Base interactions energy: -410.400 where: short stacking energy: -165.003 Base-Backbone interact. energy: 1.354 local terms energy: -187.998284 where: bonds (distance) C4'-P energy: -43.652 bonds (distance) P-C4' energy: -39.685 flat angles C4'-P-C4' energy: -41.920 flat angles P-C4'-P energy: -24.686 tors. eta vs tors. theta energy: -38.055 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -1057.597996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.597996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.397996 (E_RNA) where: Base-Base interactions energy: -607.789 where: short stacking energy: -275.219 Base-Backbone interact. energy: -1.274 local terms energy: -315.335508 where: bonds (distance) C4'-P energy: -55.518 bonds (distance) P-C4' energy: -61.379 flat angles C4'-P-C4' energy: -67.528 flat angles P-C4'-P energy: -53.278 tors. eta vs tors. theta energy: -77.633 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -1061.382422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.382422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.382422 (E_RNA) where: Base-Base interactions energy: -656.713 where: short stacking energy: -247.948 Base-Backbone interact. energy: -0.958 local terms energy: -268.711691 where: bonds (distance) C4'-P energy: -43.118 bonds (distance) P-C4' energy: -60.069 flat angles C4'-P-C4' energy: -55.645 flat angles P-C4'-P energy: -35.317 tors. eta vs tors. theta energy: -74.563 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -974.088839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.088839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.088839 (E_RNA) where: Base-Base interactions energy: -568.869 where: short stacking energy: -234.765 Base-Backbone interact. energy: -2.211 local terms energy: -268.008749 where: bonds (distance) C4'-P energy: -57.734 bonds (distance) P-C4' energy: -55.182 flat angles C4'-P-C4' energy: -48.466 flat angles P-C4'-P energy: -36.223 tors. eta vs tors. theta energy: -70.405 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -922.411680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.411680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.211680 (E_RNA) where: Base-Base interactions energy: -495.009 where: short stacking energy: -220.771 Base-Backbone interact. energy: -1.714 local terms energy: -292.489191 where: bonds (distance) C4'-P energy: -53.864 bonds (distance) P-C4' energy: -60.041 flat angles C4'-P-C4' energy: -62.508 flat angles P-C4'-P energy: -45.738 tors. eta vs tors. theta energy: -70.338 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -918.943317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.943317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.143317 (E_RNA) where: Base-Base interactions energy: -521.468 where: short stacking energy: -212.102 Base-Backbone interact. energy: -1.844 local terms energy: -258.831604 where: bonds (distance) C4'-P energy: -60.669 bonds (distance) P-C4' energy: -48.878 flat angles C4'-P-C4' energy: -55.827 flat angles P-C4'-P energy: -32.030 tors. eta vs tors. theta energy: -61.426 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -847.593432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.593432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.193432 (E_RNA) where: Base-Base interactions energy: -461.171 where: short stacking energy: -209.633 Base-Backbone interact. energy: 0.254 local terms energy: -255.276492 where: bonds (distance) C4'-P energy: -53.819 bonds (distance) P-C4' energy: -55.065 flat angles C4'-P-C4' energy: -55.628 flat angles P-C4'-P energy: -37.588 tors. eta vs tors. theta energy: -53.176 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -773.200463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.200463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.200463 (E_RNA) where: Base-Base interactions energy: -421.413 where: short stacking energy: -193.676 Base-Backbone interact. energy: -0.515 local terms energy: -216.272016 where: bonds (distance) C4'-P energy: -42.176 bonds (distance) P-C4' energy: -47.953 flat angles C4'-P-C4' energy: -40.600 flat angles P-C4'-P energy: -31.710 tors. eta vs tors. theta energy: -53.833 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -823.432933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.432933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.432933 (E_RNA) where: Base-Base interactions energy: -468.400 where: short stacking energy: -208.696 Base-Backbone interact. energy: 1.583 local terms energy: -221.615600 where: bonds (distance) C4'-P energy: -39.321 bonds (distance) P-C4' energy: -44.617 flat angles C4'-P-C4' energy: -44.111 flat angles P-C4'-P energy: -37.665 tors. eta vs tors. theta energy: -55.901 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -763.664002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.664002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.664002 (E_RNA) where: Base-Base interactions energy: -417.665 where: short stacking energy: -157.921 Base-Backbone interact. energy: 0.760 local terms energy: -211.759173 where: bonds (distance) C4'-P energy: -42.363 bonds (distance) P-C4' energy: -39.910 flat angles C4'-P-C4' energy: -53.022 flat angles P-C4'-P energy: -42.269 tors. eta vs tors. theta energy: -34.196 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -730.054144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.054144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.254144 (E_RNA) where: Base-Base interactions energy: -391.600 where: short stacking energy: -155.901 Base-Backbone interact. energy: -0.305 local terms energy: -210.348783 where: bonds (distance) C4'-P energy: -53.518 bonds (distance) P-C4' energy: -43.059 flat angles C4'-P-C4' energy: -41.188 flat angles P-C4'-P energy: -34.279 tors. eta vs tors. theta energy: -38.304 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -1099.581010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.581010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.781010 (E_RNA) where: Base-Base interactions energy: -680.924 where: short stacking energy: -260.818 Base-Backbone interact. energy: -0.593 local terms energy: -281.263726 where: bonds (distance) C4'-P energy: -50.270 bonds (distance) P-C4' energy: -54.042 flat angles C4'-P-C4' energy: -62.160 flat angles P-C4'-P energy: -39.433 tors. eta vs tors. theta energy: -75.358 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -1019.114673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.114673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.114673 (E_RNA) where: Base-Base interactions energy: -608.368 where: short stacking energy: -261.956 Base-Backbone interact. energy: 0.617 local terms energy: -276.364167 where: bonds (distance) C4'-P energy: -57.608 bonds (distance) P-C4' energy: -44.030 flat angles C4'-P-C4' energy: -62.676 flat angles P-C4'-P energy: -41.210 tors. eta vs tors. theta energy: -70.841 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -996.649459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.649459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.449459 (E_RNA) where: Base-Base interactions energy: -612.506 where: short stacking energy: -242.672 Base-Backbone interact. energy: -1.640 local terms energy: -249.303317 where: bonds (distance) C4'-P energy: -44.393 bonds (distance) P-C4' energy: -45.270 flat angles C4'-P-C4' energy: -60.663 flat angles P-C4'-P energy: -30.403 tors. eta vs tors. theta energy: -68.573 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -972.576558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.576558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.576558 (E_RNA) where: Base-Base interactions energy: -567.096 where: short stacking energy: -243.855 Base-Backbone interact. energy: -0.859 local terms energy: -269.621947 where: bonds (distance) C4'-P energy: -47.232 bonds (distance) P-C4' energy: -43.078 flat angles C4'-P-C4' energy: -65.842 flat angles P-C4'-P energy: -45.122 tors. eta vs tors. theta energy: -68.348 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -953.774048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.774048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.574048 (E_RNA) where: Base-Base interactions energy: -547.813 where: short stacking energy: -232.608 Base-Backbone interact. energy: -0.547 local terms energy: -272.214390 where: bonds (distance) C4'-P energy: -57.907 bonds (distance) P-C4' energy: -55.958 flat angles C4'-P-C4' energy: -59.246 flat angles P-C4'-P energy: -32.762 tors. eta vs tors. theta energy: -66.342 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -854.175257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.175257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.775257 (E_RNA) where: Base-Base interactions energy: -473.854 where: short stacking energy: -209.752 Base-Backbone interact. energy: -0.057 local terms energy: -248.864376 where: bonds (distance) C4'-P energy: -41.352 bonds (distance) P-C4' energy: -52.385 flat angles C4'-P-C4' energy: -55.001 flat angles P-C4'-P energy: -40.610 tors. eta vs tors. theta energy: -59.516 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -810.310565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.310565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.310565 (E_RNA) where: Base-Base interactions energy: -459.249 where: short stacking energy: -200.965 Base-Backbone interact. energy: -1.280 local terms energy: -223.781437 where: bonds (distance) C4'-P energy: -54.316 bonds (distance) P-C4' energy: -50.700 flat angles C4'-P-C4' energy: -38.314 flat angles P-C4'-P energy: -30.314 tors. eta vs tors. theta energy: -50.137 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -754.534559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.534559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.134559 (E_RNA) where: Base-Base interactions energy: -409.286 where: short stacking energy: -169.545 Base-Backbone interact. energy: 2.246 local terms energy: -216.094735 where: bonds (distance) C4'-P energy: -49.860 bonds (distance) P-C4' energy: -45.608 flat angles C4'-P-C4' energy: -50.842 flat angles P-C4'-P energy: -28.939 tors. eta vs tors. theta energy: -40.847 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -767.324021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.324021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.924021 (E_RNA) where: Base-Base interactions energy: -432.672 where: short stacking energy: -179.748 Base-Backbone interact. energy: -1.180 local terms energy: -202.072275 where: bonds (distance) C4'-P energy: -43.902 bonds (distance) P-C4' energy: -52.315 flat angles C4'-P-C4' energy: -44.136 flat angles P-C4'-P energy: -24.126 tors. eta vs tors. theta energy: -37.594 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -734.289234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.289234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.289234 (E_RNA) where: Base-Base interactions energy: -389.700 where: short stacking energy: -149.554 Base-Backbone interact. energy: -1.319 local terms energy: -208.269805 where: bonds (distance) C4'-P energy: -45.646 bonds (distance) P-C4' energy: -46.657 flat angles C4'-P-C4' energy: -55.356 flat angles P-C4'-P energy: -31.954 tors. eta vs tors. theta energy: -28.657 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -1098.927431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.927431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.127431 (E_RNA) where: Base-Base interactions energy: -655.724 where: short stacking energy: -262.327 Base-Backbone interact. energy: -0.988 local terms energy: -305.414871 where: bonds (distance) C4'-P energy: -58.409 bonds (distance) P-C4' energy: -57.772 flat angles C4'-P-C4' energy: -66.160 flat angles P-C4'-P energy: -46.578 tors. eta vs tors. theta energy: -76.495 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -1021.159760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.159760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.159760 (E_RNA) where: Base-Base interactions energy: -607.700 where: short stacking energy: -253.393 Base-Backbone interact. energy: -0.027 local terms energy: -278.433469 where: bonds (distance) C4'-P energy: -55.165 bonds (distance) P-C4' energy: -50.403 flat angles C4'-P-C4' energy: -63.602 flat angles P-C4'-P energy: -40.983 tors. eta vs tors. theta energy: -68.281 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -1031.463876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.463876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.463876 (E_RNA) where: Base-Base interactions energy: -598.508 where: short stacking energy: -245.198 Base-Backbone interact. energy: -1.497 local terms energy: -296.458774 where: bonds (distance) C4'-P energy: -55.325 bonds (distance) P-C4' energy: -58.393 flat angles C4'-P-C4' energy: -67.041 flat angles P-C4'-P energy: -46.494 tors. eta vs tors. theta energy: -69.205 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -950.677065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.677065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.677065 (E_RNA) where: Base-Base interactions energy: -546.451 where: short stacking energy: -235.243 Base-Backbone interact. energy: -0.507 local terms energy: -268.719141 where: bonds (distance) C4'-P energy: -51.898 bonds (distance) P-C4' energy: -52.922 flat angles C4'-P-C4' energy: -58.225 flat angles P-C4'-P energy: -38.044 tors. eta vs tors. theta energy: -67.630 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -911.437114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.437114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.637114 (E_RNA) where: Base-Base interactions energy: -538.612 where: short stacking energy: -214.064 Base-Backbone interact. energy: -1.327 local terms energy: -243.697910 where: bonds (distance) C4'-P energy: -43.305 bonds (distance) P-C4' energy: -49.389 flat angles C4'-P-C4' energy: -59.411 flat angles P-C4'-P energy: -41.150 tors. eta vs tors. theta energy: -50.442 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -879.207465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.207465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.407465 (E_RNA) where: Base-Base interactions energy: -492.234 where: short stacking energy: -208.111 Base-Backbone interact. energy: -0.506 local terms energy: -249.667641 where: bonds (distance) C4'-P energy: -44.802 bonds (distance) P-C4' energy: -49.427 flat angles C4'-P-C4' energy: -51.248 flat angles P-C4'-P energy: -48.283 tors. eta vs tors. theta energy: -55.908 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -793.817807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.817807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.417807 (E_RNA) where: Base-Base interactions energy: -443.565 where: short stacking energy: -201.078 Base-Backbone interact. energy: -0.785 local terms energy: -218.067813 where: bonds (distance) C4'-P energy: -40.046 bonds (distance) P-C4' energy: -49.201 flat angles C4'-P-C4' energy: -52.921 flat angles P-C4'-P energy: -27.437 tors. eta vs tors. theta energy: -48.463 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -777.348253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.348253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.148253 (E_RNA) where: Base-Base interactions energy: -432.709 where: short stacking energy: -186.752 Base-Backbone interact. energy: -0.654 local terms energy: -210.784832 where: bonds (distance) C4'-P energy: -44.541 bonds (distance) P-C4' energy: -51.980 flat angles C4'-P-C4' energy: -47.451 flat angles P-C4'-P energy: -27.264 tors. eta vs tors. theta energy: -39.550 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -771.928282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.928282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.128282 (E_RNA) where: Base-Base interactions energy: -423.424 where: short stacking energy: -170.754 Base-Backbone interact. energy: -1.282 local terms energy: -210.422162 where: bonds (distance) C4'-P energy: -36.430 bonds (distance) P-C4' energy: -37.657 flat angles C4'-P-C4' energy: -56.656 flat angles P-C4'-P energy: -37.088 tors. eta vs tors. theta energy: -42.591 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -719.620203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.620203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.420203 (E_RNA) where: Base-Base interactions energy: -398.208 where: short stacking energy: -149.807 Base-Backbone interact. energy: 0.220 local terms energy: -188.431993 where: bonds (distance) C4'-P energy: -50.167 bonds (distance) P-C4' energy: -42.480 flat angles C4'-P-C4' energy: -43.971 flat angles P-C4'-P energy: -32.131 tors. eta vs tors. theta energy: -19.683 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -1087.024114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.024114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.224114 (E_RNA) where: Base-Base interactions energy: -650.442 where: short stacking energy: -257.183 Base-Backbone interact. energy: -0.692 local terms energy: -299.090090 where: bonds (distance) C4'-P energy: -49.220 bonds (distance) P-C4' energy: -57.069 flat angles C4'-P-C4' energy: -63.796 flat angles P-C4'-P energy: -54.092 tors. eta vs tors. theta energy: -74.915 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -1016.373645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.373645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.373645 (E_RNA) where: Base-Base interactions energy: -595.096 where: short stacking energy: -245.093 Base-Backbone interact. energy: -0.327 local terms energy: -285.950565 where: bonds (distance) C4'-P energy: -46.747 bonds (distance) P-C4' energy: -64.438 flat angles C4'-P-C4' energy: -65.038 flat angles P-C4'-P energy: -39.561 tors. eta vs tors. theta energy: -70.166 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -1004.341378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.341378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.541378 (E_RNA) where: Base-Base interactions energy: -594.078 where: short stacking energy: -244.179 Base-Backbone interact. energy: 0.784 local terms energy: -274.248049 where: bonds (distance) C4'-P energy: -54.351 bonds (distance) P-C4' energy: -52.966 flat angles C4'-P-C4' energy: -54.538 flat angles P-C4'-P energy: -41.625 tors. eta vs tors. theta energy: -70.768 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -931.150876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.150876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.350876 (E_RNA) where: Base-Base interactions energy: -539.867 where: short stacking energy: -233.487 Base-Backbone interact. energy: -0.829 local terms energy: -253.654337 where: bonds (distance) C4'-P energy: -44.881 bonds (distance) P-C4' energy: -49.335 flat angles C4'-P-C4' energy: -59.554 flat angles P-C4'-P energy: -35.426 tors. eta vs tors. theta energy: -64.457 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -902.661629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.661629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.861629 (E_RNA) where: Base-Base interactions energy: -522.946 where: short stacking energy: -240.916 Base-Backbone interact. energy: -1.144 local terms energy: -241.771299 where: bonds (distance) C4'-P energy: -55.947 bonds (distance) P-C4' energy: -37.665 flat angles C4'-P-C4' energy: -53.186 flat angles P-C4'-P energy: -36.574 tors. eta vs tors. theta energy: -58.399 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -871.898350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.898350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.298350 (E_RNA) where: Base-Base interactions energy: -496.459 where: short stacking energy: -220.280 Base-Backbone interact. energy: 0.625 local terms energy: -246.464905 where: bonds (distance) C4'-P energy: -50.283 bonds (distance) P-C4' energy: -46.227 flat angles C4'-P-C4' energy: -61.120 flat angles P-C4'-P energy: -32.053 tors. eta vs tors. theta energy: -56.782 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -804.780030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.780030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.580030 (E_RNA) where: Base-Base interactions energy: -433.490 where: short stacking energy: -164.043 Base-Backbone interact. energy: -0.328 local terms energy: -237.762106 where: bonds (distance) C4'-P energy: -33.142 bonds (distance) P-C4' energy: -64.085 flat angles C4'-P-C4' energy: -56.542 flat angles P-C4'-P energy: -32.333 tors. eta vs tors. theta energy: -51.660 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -771.625882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.625882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.425882 (E_RNA) where: Base-Base interactions energy: -422.963 where: short stacking energy: -181.746 Base-Backbone interact. energy: -0.741 local terms energy: -214.721241 where: bonds (distance) C4'-P energy: -41.612 bonds (distance) P-C4' energy: -36.686 flat angles C4'-P-C4' energy: -57.705 flat angles P-C4'-P energy: -37.742 tors. eta vs tors. theta energy: -40.977 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -755.834189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.834189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.034189 (E_RNA) where: Base-Base interactions energy: -399.042 where: short stacking energy: -155.189 Base-Backbone interact. energy: -0.398 local terms energy: -219.594400 where: bonds (distance) C4'-P energy: -52.317 bonds (distance) P-C4' energy: -54.515 flat angles C4'-P-C4' energy: -47.602 flat angles P-C4'-P energy: -30.919 tors. eta vs tors. theta energy: -34.241 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -738.345946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.345946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.345946 (E_RNA) where: Base-Base interactions energy: -403.590 where: short stacking energy: -161.326 Base-Backbone interact. energy: -0.652 local terms energy: -199.103861 where: bonds (distance) C4'-P energy: -32.897 bonds (distance) P-C4' energy: -53.430 flat angles C4'-P-C4' energy: -50.265 flat angles P-C4'-P energy: -29.540 tors. eta vs tors. theta energy: -32.972 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -1073.348555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.348555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.348555 (E_RNA) where: Base-Base interactions energy: -650.916 where: short stacking energy: -251.427 Base-Backbone interact. energy: -0.820 local terms energy: -286.612807 where: bonds (distance) C4'-P energy: -55.761 bonds (distance) P-C4' energy: -60.899 flat angles C4'-P-C4' energy: -57.229 flat angles P-C4'-P energy: -41.578 tors. eta vs tors. theta energy: -71.146 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -1030.237928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.237928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.237928 (E_RNA) where: Base-Base interactions energy: -607.351 where: short stacking energy: -237.698 Base-Backbone interact. energy: -2.223 local terms energy: -285.664136 where: bonds (distance) C4'-P energy: -60.548 bonds (distance) P-C4' energy: -55.984 flat angles C4'-P-C4' energy: -63.034 flat angles P-C4'-P energy: -37.038 tors. eta vs tors. theta energy: -69.061 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -967.888787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.888787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.088787 (E_RNA) where: Base-Base interactions energy: -559.505 where: short stacking energy: -226.579 Base-Backbone interact. energy: -0.713 local terms energy: -270.870711 where: bonds (distance) C4'-P energy: -50.482 bonds (distance) P-C4' energy: -54.621 flat angles C4'-P-C4' energy: -63.626 flat angles P-C4'-P energy: -37.378 tors. eta vs tors. theta energy: -64.765 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -906.463220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.463220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.463220 (E_RNA) where: Base-Base interactions energy: -531.402 where: short stacking energy: -222.268 Base-Backbone interact. energy: -0.873 local terms energy: -239.188351 where: bonds (distance) C4'-P energy: -58.850 bonds (distance) P-C4' energy: -58.175 flat angles C4'-P-C4' energy: -51.772 flat angles P-C4'-P energy: -16.692 tors. eta vs tors. theta energy: -53.700 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -915.026039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.026039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.826039 (E_RNA) where: Base-Base interactions energy: -516.744 where: short stacking energy: -239.230 Base-Backbone interact. energy: -0.596 local terms energy: -264.486629 where: bonds (distance) C4'-P energy: -53.517 bonds (distance) P-C4' energy: -44.723 flat angles C4'-P-C4' energy: -52.164 flat angles P-C4'-P energy: -47.193 tors. eta vs tors. theta energy: -66.890 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -864.471936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.471936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.871936 (E_RNA) where: Base-Base interactions energy: -490.842 where: short stacking energy: -202.081 Base-Backbone interact. energy: -1.518 local terms energy: -242.512512 where: bonds (distance) C4'-P energy: -48.887 bonds (distance) P-C4' energy: -56.744 flat angles C4'-P-C4' energy: -49.641 flat angles P-C4'-P energy: -36.069 tors. eta vs tors. theta energy: -51.172 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -787.340285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.340285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.340285 (E_RNA) where: Base-Base interactions energy: -415.795 where: short stacking energy: -184.340 Base-Backbone interact. energy: -0.192 local terms energy: -236.353039 where: bonds (distance) C4'-P energy: -53.479 bonds (distance) P-C4' energy: -54.393 flat angles C4'-P-C4' energy: -50.460 flat angles P-C4'-P energy: -32.944 tors. eta vs tors. theta energy: -45.078 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -781.854944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.854944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.654944 (E_RNA) where: Base-Base interactions energy: -429.930 where: short stacking energy: -179.043 Base-Backbone interact. energy: -2.053 local terms energy: -216.671498 where: bonds (distance) C4'-P energy: -42.361 bonds (distance) P-C4' energy: -43.262 flat angles C4'-P-C4' energy: -54.318 flat angles P-C4'-P energy: -30.312 tors. eta vs tors. theta energy: -46.418 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -732.381591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.381591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.981591 (E_RNA) where: Base-Base interactions energy: -391.333 where: short stacking energy: -166.606 Base-Backbone interact. energy: -1.838 local terms energy: -207.810517 where: bonds (distance) C4'-P energy: -40.712 bonds (distance) P-C4' energy: -43.194 flat angles C4'-P-C4' energy: -42.457 flat angles P-C4'-P energy: -31.188 tors. eta vs tors. theta energy: -50.260 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -737.979002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.979002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.779002 (E_RNA) where: Base-Base interactions energy: -393.629 where: short stacking energy: -148.325 Base-Backbone interact. energy: -2.096 local terms energy: -209.054230 where: bonds (distance) C4'-P energy: -49.754 bonds (distance) P-C4' energy: -48.756 flat angles C4'-P-C4' energy: -48.099 flat angles P-C4'-P energy: -28.598 tors. eta vs tors. theta energy: -33.848 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -1080.784327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.784327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.984327 (E_RNA) where: Base-Base interactions energy: -659.209 where: short stacking energy: -263.143 Base-Backbone interact. energy: -2.325 local terms energy: -282.450507 where: bonds (distance) C4'-P energy: -51.941 bonds (distance) P-C4' energy: -46.858 flat angles C4'-P-C4' energy: -57.971 flat angles P-C4'-P energy: -49.560 tors. eta vs tors. theta energy: -76.121 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -1054.562555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.562555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.762555 (E_RNA) where: Base-Base interactions energy: -629.672 where: short stacking energy: -244.851 Base-Backbone interact. energy: -1.410 local terms energy: -286.680356 where: bonds (distance) C4'-P energy: -57.912 bonds (distance) P-C4' energy: -53.138 flat angles C4'-P-C4' energy: -66.182 flat angles P-C4'-P energy: -38.119 tors. eta vs tors. theta energy: -71.329 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -997.246379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.246379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.046379 (E_RNA) where: Base-Base interactions energy: -599.362 where: short stacking energy: -254.252 Base-Backbone interact. energy: -1.383 local terms energy: -263.301023 where: bonds (distance) C4'-P energy: -39.118 bonds (distance) P-C4' energy: -51.846 flat angles C4'-P-C4' energy: -61.299 flat angles P-C4'-P energy: -35.079 tors. eta vs tors. theta energy: -75.959 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -915.684296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.684296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.484296 (E_RNA) where: Base-Base interactions energy: -536.671 where: short stacking energy: -229.045 Base-Backbone interact. energy: -2.408 local terms energy: -243.405621 where: bonds (distance) C4'-P energy: -44.161 bonds (distance) P-C4' energy: -43.227 flat angles C4'-P-C4' energy: -52.967 flat angles P-C4'-P energy: -43.047 tors. eta vs tors. theta energy: -60.003 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -877.699356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.699356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.699356 (E_RNA) where: Base-Base interactions energy: -475.758 where: short stacking energy: -212.564 Base-Backbone interact. energy: -0.503 local terms energy: -266.438830 where: bonds (distance) C4'-P energy: -51.899 bonds (distance) P-C4' energy: -53.419 flat angles C4'-P-C4' energy: -50.502 flat angles P-C4'-P energy: -47.913 tors. eta vs tors. theta energy: -62.706 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -863.522738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.522738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.922738 (E_RNA) where: Base-Base interactions energy: -489.263 where: short stacking energy: -207.569 Base-Backbone interact. energy: -1.517 local terms energy: -243.142398 where: bonds (distance) C4'-P energy: -45.977 bonds (distance) P-C4' energy: -49.516 flat angles C4'-P-C4' energy: -58.681 flat angles P-C4'-P energy: -35.118 tors. eta vs tors. theta energy: -53.851 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -805.543869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.543869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.143869 (E_RNA) where: Base-Base interactions energy: -433.352 where: short stacking energy: -166.407 Base-Backbone interact. energy: -0.736 local terms energy: -240.055693 where: bonds (distance) C4'-P energy: -53.839 bonds (distance) P-C4' energy: -50.938 flat angles C4'-P-C4' energy: -46.568 flat angles P-C4'-P energy: -41.073 tors. eta vs tors. theta energy: -47.638 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -787.588297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.588297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.588297 (E_RNA) where: Base-Base interactions energy: -442.510 where: short stacking energy: -182.138 Base-Backbone interact. energy: 2.747 local terms energy: -212.824602 where: bonds (distance) C4'-P energy: -32.558 bonds (distance) P-C4' energy: -47.043 flat angles C4'-P-C4' energy: -58.414 flat angles P-C4'-P energy: -32.825 tors. eta vs tors. theta energy: -41.984 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -780.744621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.744621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.744621 (E_RNA) where: Base-Base interactions energy: -418.875 where: short stacking energy: -182.629 Base-Backbone interact. energy: 0.195 local terms energy: -227.064663 where: bonds (distance) C4'-P energy: -43.845 bonds (distance) P-C4' energy: -45.878 flat angles C4'-P-C4' energy: -57.160 flat angles P-C4'-P energy: -35.409 tors. eta vs tors. theta energy: -44.773 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -714.850869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.850869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.250869 (E_RNA) where: Base-Base interactions energy: -384.024 where: short stacking energy: -166.239 Base-Backbone interact. energy: -0.253 local terms energy: -200.973864 where: bonds (distance) C4'-P energy: -47.033 bonds (distance) P-C4' energy: -52.074 flat angles C4'-P-C4' energy: -39.116 flat angles P-C4'-P energy: -15.915 tors. eta vs tors. theta energy: -46.836 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -1082.801888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.801888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.001888 (E_RNA) where: Base-Base interactions energy: -652.025 where: short stacking energy: -255.623 Base-Backbone interact. energy: -1.899 local terms energy: -292.078440 where: bonds (distance) C4'-P energy: -57.187 bonds (distance) P-C4' energy: -55.029 flat angles C4'-P-C4' energy: -61.612 flat angles P-C4'-P energy: -42.865 tors. eta vs tors. theta energy: -75.386 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -1064.312483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.312483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.112483 (E_RNA) where: Base-Base interactions energy: -640.323 where: short stacking energy: -259.882 Base-Backbone interact. energy: -1.956 local terms energy: -288.833791 where: bonds (distance) C4'-P energy: -46.967 bonds (distance) P-C4' energy: -60.929 flat angles C4'-P-C4' energy: -64.033 flat angles P-C4'-P energy: -35.962 tors. eta vs tors. theta energy: -80.943 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -978.451330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.451330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.651330 (E_RNA) where: Base-Base interactions energy: -568.961 where: short stacking energy: -241.567 Base-Backbone interact. energy: -0.763 local terms energy: -271.926837 where: bonds (distance) C4'-P energy: -55.043 bonds (distance) P-C4' energy: -57.856 flat angles C4'-P-C4' energy: -48.567 flat angles P-C4'-P energy: -36.489 tors. eta vs tors. theta energy: -73.971 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -943.765920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.765920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.765920 (E_RNA) where: Base-Base interactions energy: -529.144 where: short stacking energy: -221.595 Base-Backbone interact. energy: 1.982 local terms energy: -281.603596 where: bonds (distance) C4'-P energy: -52.089 bonds (distance) P-C4' energy: -60.373 flat angles C4'-P-C4' energy: -61.925 flat angles P-C4'-P energy: -40.746 tors. eta vs tors. theta energy: -66.471 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -907.395568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.395568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.595568 (E_RNA) where: Base-Base interactions energy: -505.362 where: short stacking energy: -235.205 Base-Backbone interact. energy: -0.294 local terms energy: -264.938801 where: bonds (distance) C4'-P energy: -59.004 bonds (distance) P-C4' energy: -53.422 flat angles C4'-P-C4' energy: -55.913 flat angles P-C4'-P energy: -28.435 tors. eta vs tors. theta energy: -68.164 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -869.850810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.850810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.850810 (E_RNA) where: Base-Base interactions energy: -506.609 where: short stacking energy: -208.530 Base-Backbone interact. energy: -0.860 local terms energy: -227.381943 where: bonds (distance) C4'-P energy: -51.428 bonds (distance) P-C4' energy: -39.413 flat angles C4'-P-C4' energy: -54.882 flat angles P-C4'-P energy: -31.373 tors. eta vs tors. theta energy: -50.286 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -815.757287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.757287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.757287 (E_RNA) where: Base-Base interactions energy: -440.873 where: short stacking energy: -186.149 Base-Backbone interact. energy: 0.967 local terms energy: -240.850859 where: bonds (distance) C4'-P energy: -50.720 bonds (distance) P-C4' energy: -52.095 flat angles C4'-P-C4' energy: -42.289 flat angles P-C4'-P energy: -41.226 tors. eta vs tors. theta energy: -54.520 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -771.145996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.145996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.145996 (E_RNA) where: Base-Base interactions energy: -408.858 where: short stacking energy: -168.737 Base-Backbone interact. energy: 1.685 local terms energy: -228.973382 where: bonds (distance) C4'-P energy: -54.371 bonds (distance) P-C4' energy: -48.939 flat angles C4'-P-C4' energy: -56.003 flat angles P-C4'-P energy: -36.621 tors. eta vs tors. theta energy: -33.039 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -762.821405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.821405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.421405 (E_RNA) where: Base-Base interactions energy: -418.902 where: short stacking energy: -182.519 Base-Backbone interact. energy: -0.542 local terms energy: -211.977474 where: bonds (distance) C4'-P energy: -49.311 bonds (distance) P-C4' energy: -41.206 flat angles C4'-P-C4' energy: -47.193 flat angles P-C4'-P energy: -25.795 tors. eta vs tors. theta energy: -48.472 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -719.966093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.966093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.766093 (E_RNA) where: Base-Base interactions energy: -380.981 where: short stacking energy: -155.773 Base-Backbone interact. energy: -0.646 local terms energy: -205.138781 where: bonds (distance) C4'-P energy: -49.061 bonds (distance) P-C4' energy: -43.810 flat angles C4'-P-C4' energy: -50.010 flat angles P-C4'-P energy: -31.642 tors. eta vs tors. theta energy: -30.615 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -1093.280438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.280438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.080438 (E_RNA) where: Base-Base interactions energy: -662.283 where: short stacking energy: -248.682 Base-Backbone interact. energy: -0.911 local terms energy: -296.886472 where: bonds (distance) C4'-P energy: -60.170 bonds (distance) P-C4' energy: -59.259 flat angles C4'-P-C4' energy: -62.909 flat angles P-C4'-P energy: -36.962 tors. eta vs tors. theta energy: -77.586 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -1054.104542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.104542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.904542 (E_RNA) where: Base-Base interactions energy: -626.773 where: short stacking energy: -271.232 Base-Backbone interact. energy: -0.936 local terms energy: -293.195776 where: bonds (distance) C4'-P energy: -60.165 bonds (distance) P-C4' energy: -48.685 flat angles C4'-P-C4' energy: -61.492 flat angles P-C4'-P energy: -41.474 tors. eta vs tors. theta energy: -81.380 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -965.066848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.066848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.266848 (E_RNA) where: Base-Base interactions energy: -542.196 where: short stacking energy: -242.249 Base-Backbone interact. energy: -0.858 local terms energy: -285.212825 where: bonds (distance) C4'-P energy: -61.540 bonds (distance) P-C4' energy: -49.944 flat angles C4'-P-C4' energy: -52.722 flat angles P-C4'-P energy: -47.932 tors. eta vs tors. theta energy: -73.075 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -970.295456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.295456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.895456 (E_RNA) where: Base-Base interactions energy: -560.037 where: short stacking energy: -240.745 Base-Backbone interact. energy: -2.189 local terms energy: -276.669619 where: bonds (distance) C4'-P energy: -54.962 bonds (distance) P-C4' energy: -56.359 flat angles C4'-P-C4' energy: -55.466 flat angles P-C4'-P energy: -43.610 tors. eta vs tors. theta energy: -66.273 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -884.982960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.982960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.782960 (E_RNA) where: Base-Base interactions energy: -500.027 where: short stacking energy: -212.374 Base-Backbone interact. energy: -1.809 local terms energy: -249.947274 where: bonds (distance) C4'-P energy: -44.362 bonds (distance) P-C4' energy: -54.962 flat angles C4'-P-C4' energy: -54.533 flat angles P-C4'-P energy: -45.580 tors. eta vs tors. theta energy: -50.511 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -882.334181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.334181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.534181 (E_RNA) where: Base-Base interactions energy: -491.329 where: short stacking energy: -223.532 Base-Backbone interact. energy: -0.953 local terms energy: -253.252298 where: bonds (distance) C4'-P energy: -53.183 bonds (distance) P-C4' energy: -57.187 flat angles C4'-P-C4' energy: -59.435 flat angles P-C4'-P energy: -19.622 tors. eta vs tors. theta energy: -63.824 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -833.476446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.476446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.076446 (E_RNA) where: Base-Base interactions energy: -473.457 where: short stacking energy: -208.197 Base-Backbone interact. energy: -2.000 local terms energy: -226.619602 where: bonds (distance) C4'-P energy: -47.646 bonds (distance) P-C4' energy: -44.854 flat angles C4'-P-C4' energy: -49.706 flat angles P-C4'-P energy: -39.795 tors. eta vs tors. theta energy: -44.619 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -824.206240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.206240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.206240 (E_RNA) where: Base-Base interactions energy: -449.351 where: short stacking energy: -199.542 Base-Backbone interact. energy: 2.165 local terms energy: -242.020599 where: bonds (distance) C4'-P energy: -44.607 bonds (distance) P-C4' energy: -51.476 flat angles C4'-P-C4' energy: -62.013 flat angles P-C4'-P energy: -39.427 tors. eta vs tors. theta energy: -44.498 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -766.581182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.581182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.381182 (E_RNA) where: Base-Base interactions energy: -424.287 where: short stacking energy: -192.231 Base-Backbone interact. energy: -0.307 local terms energy: -208.786450 where: bonds (distance) C4'-P energy: -31.837 bonds (distance) P-C4' energy: -45.770 flat angles C4'-P-C4' energy: -46.800 flat angles P-C4'-P energy: -37.258 tors. eta vs tors. theta energy: -47.122 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -739.296605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.296605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.896605 (E_RNA) where: Base-Base interactions energy: -410.931 where: short stacking energy: -178.413 Base-Backbone interact. energy: -0.943 local terms energy: -196.022323 where: bonds (distance) C4'-P energy: -48.719 bonds (distance) P-C4' energy: -35.312 flat angles C4'-P-C4' energy: -39.867 flat angles P-C4'-P energy: -32.039 tors. eta vs tors. theta energy: -40.086 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -1096.190341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.190341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.390341 (E_RNA) where: Base-Base interactions energy: -659.743 where: short stacking energy: -264.204 Base-Backbone interact. energy: 0.808 local terms energy: -300.455527 where: bonds (distance) C4'-P energy: -53.839 bonds (distance) P-C4' energy: -59.986 flat angles C4'-P-C4' energy: -65.968 flat angles P-C4'-P energy: -36.203 tors. eta vs tors. theta energy: -84.461 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -1038.865383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.865383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.865383 (E_RNA) where: Base-Base interactions energy: -635.339 where: short stacking energy: -261.049 Base-Backbone interact. energy: 0.290 local terms energy: -268.815943 where: bonds (distance) C4'-P energy: -49.990 bonds (distance) P-C4' energy: -57.130 flat angles C4'-P-C4' energy: -58.322 flat angles P-C4'-P energy: -34.030 tors. eta vs tors. theta energy: -69.345 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -955.141935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.141935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.341935 (E_RNA) where: Base-Base interactions energy: -541.350 where: short stacking energy: -244.124 Base-Backbone interact. energy: -0.799 local terms energy: -276.192766 where: bonds (distance) C4'-P energy: -56.532 bonds (distance) P-C4' energy: -56.547 flat angles C4'-P-C4' energy: -52.072 flat angles P-C4'-P energy: -41.008 tors. eta vs tors. theta energy: -70.034 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -966.705301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.705301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.505301 (E_RNA) where: Base-Base interactions energy: -567.439 where: short stacking energy: -238.404 Base-Backbone interact. energy: 0.136 local terms energy: -266.202716 where: bonds (distance) C4'-P energy: -44.882 bonds (distance) P-C4' energy: -51.001 flat angles C4'-P-C4' energy: -57.758 flat angles P-C4'-P energy: -42.517 tors. eta vs tors. theta energy: -70.045 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -905.658008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.658008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.658008 (E_RNA) where: Base-Base interactions energy: -510.491 where: short stacking energy: -227.979 Base-Backbone interact. energy: 0.237 local terms energy: -260.403842 where: bonds (distance) C4'-P energy: -48.916 bonds (distance) P-C4' energy: -56.298 flat angles C4'-P-C4' energy: -52.360 flat angles P-C4'-P energy: -41.781 tors. eta vs tors. theta energy: -61.050 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -889.411508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.411508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.811508 (E_RNA) where: Base-Base interactions energy: -508.889 where: short stacking energy: -221.463 Base-Backbone interact. energy: -0.818 local terms energy: -250.105053 where: bonds (distance) C4'-P energy: -46.822 bonds (distance) P-C4' energy: -49.589 flat angles C4'-P-C4' energy: -57.853 flat angles P-C4'-P energy: -34.032 tors. eta vs tors. theta energy: -61.809 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -795.176356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.176356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.176356 (E_RNA) where: Base-Base interactions energy: -442.488 where: short stacking energy: -196.336 Base-Backbone interact. energy: 2.898 local terms energy: -220.586318 where: bonds (distance) C4'-P energy: -47.938 bonds (distance) P-C4' energy: -39.625 flat angles C4'-P-C4' energy: -53.428 flat angles P-C4'-P energy: -32.353 tors. eta vs tors. theta energy: -47.243 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -790.858518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.858518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.658518 (E_RNA) where: Base-Base interactions energy: -443.849 where: short stacking energy: -188.305 Base-Backbone interact. energy: -0.994 local terms energy: -212.814855 where: bonds (distance) C4'-P energy: -43.100 bonds (distance) P-C4' energy: -36.574 flat angles C4'-P-C4' energy: -55.155 flat angles P-C4'-P energy: -31.972 tors. eta vs tors. theta energy: -46.013 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -775.127843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.127843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.127843 (E_RNA) where: Base-Base interactions energy: -437.993 where: short stacking energy: -177.369 Base-Backbone interact. energy: 1.126 local terms energy: -203.260801 where: bonds (distance) C4'-P energy: -45.779 bonds (distance) P-C4' energy: -47.809 flat angles C4'-P-C4' energy: -48.051 flat angles P-C4'-P energy: -33.774 tors. eta vs tors. theta energy: -27.847 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -734.275194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.275194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.275194 (E_RNA) where: Base-Base interactions energy: -396.397 where: short stacking energy: -155.411 Base-Backbone interact. energy: 5.395 local terms energy: -208.272697 where: bonds (distance) C4'-P energy: -37.412 bonds (distance) P-C4' energy: -43.097 flat angles C4'-P-C4' energy: -62.700 flat angles P-C4'-P energy: -31.701 tors. eta vs tors. theta energy: -33.363 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -1093.588594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.588594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.788594 (E_RNA) where: Base-Base interactions energy: -664.223 where: short stacking energy: -261.921 Base-Backbone interact. energy: -2.480 local terms energy: -290.085833 where: bonds (distance) C4'-P energy: -50.247 bonds (distance) P-C4' energy: -58.371 flat angles C4'-P-C4' energy: -66.119 flat angles P-C4'-P energy: -39.785 tors. eta vs tors. theta energy: -75.564 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -1059.022495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.022495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.222495 (E_RNA) where: Base-Base interactions energy: -631.252 where: short stacking energy: -254.147 Base-Backbone interact. energy: 0.208 local terms energy: -291.179275 where: bonds (distance) C4'-P energy: -54.643 bonds (distance) P-C4' energy: -52.233 flat angles C4'-P-C4' energy: -67.771 flat angles P-C4'-P energy: -42.664 tors. eta vs tors. theta energy: -73.869 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -999.218787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.218787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.418787 (E_RNA) where: Base-Base interactions energy: -581.685 where: short stacking energy: -253.547 Base-Backbone interact. energy: 0.195 local terms energy: -280.928617 where: bonds (distance) C4'-P energy: -57.067 bonds (distance) P-C4' energy: -52.542 flat angles C4'-P-C4' energy: -62.753 flat angles P-C4'-P energy: -35.657 tors. eta vs tors. theta energy: -72.910 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -961.238315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.238315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.838315 (E_RNA) where: Base-Base interactions energy: -545.109 where: short stacking energy: -224.401 Base-Backbone interact. energy: 0.328 local terms energy: -285.057334 where: bonds (distance) C4'-P energy: -56.537 bonds (distance) P-C4' energy: -55.338 flat angles C4'-P-C4' energy: -59.440 flat angles P-C4'-P energy: -45.609 tors. eta vs tors. theta energy: -68.133 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -914.209902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.209902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.209902 (E_RNA) where: Base-Base interactions energy: -515.484 where: short stacking energy: -245.308 Base-Backbone interact. energy: -0.568 local terms energy: -263.158229 where: bonds (distance) C4'-P energy: -58.811 bonds (distance) P-C4' energy: -52.909 flat angles C4'-P-C4' energy: -56.729 flat angles P-C4'-P energy: -28.265 tors. eta vs tors. theta energy: -66.444 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -871.661851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.661851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.661851 (E_RNA) where: Base-Base interactions energy: -480.973 where: short stacking energy: -203.764 Base-Backbone interact. energy: 2.967 local terms energy: -258.655999 where: bonds (distance) C4'-P energy: -52.971 bonds (distance) P-C4' energy: -49.280 flat angles C4'-P-C4' energy: -57.833 flat angles P-C4'-P energy: -38.302 tors. eta vs tors. theta energy: -60.270 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -786.599742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.599742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.199742 (E_RNA) where: Base-Base interactions energy: -423.987 where: short stacking energy: -173.153 Base-Backbone interact. energy: -1.074 local terms energy: -230.138952 where: bonds (distance) C4'-P energy: -45.764 bonds (distance) P-C4' energy: -67.759 flat angles C4'-P-C4' energy: -54.648 flat angles P-C4'-P energy: -25.864 tors. eta vs tors. theta energy: -36.104 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -781.740868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.740868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.940868 (E_RNA) where: Base-Base interactions energy: -426.329 where: short stacking energy: -172.774 Base-Backbone interact. energy: -1.547 local terms energy: -217.064489 where: bonds (distance) C4'-P energy: -38.901 bonds (distance) P-C4' energy: -42.763 flat angles C4'-P-C4' energy: -47.683 flat angles P-C4'-P energy: -37.344 tors. eta vs tors. theta energy: -50.373 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -767.070491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.070491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.670491 (E_RNA) where: Base-Base interactions energy: -424.524 where: short stacking energy: -172.657 Base-Backbone interact. energy: -0.337 local terms energy: -210.810029 where: bonds (distance) C4'-P energy: -45.575 bonds (distance) P-C4' energy: -50.396 flat angles C4'-P-C4' energy: -39.904 flat angles P-C4'-P energy: -26.576 tors. eta vs tors. theta energy: -48.358 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -726.450622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.450622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.050622 (E_RNA) where: Base-Base interactions energy: -383.793 where: short stacking energy: -153.862 Base-Backbone interact. energy: -0.798 local terms energy: -210.459893 where: bonds (distance) C4'-P energy: -42.913 bonds (distance) P-C4' energy: -55.334 flat angles C4'-P-C4' energy: -42.725 flat angles P-C4'-P energy: -35.373 tors. eta vs tors. theta energy: -34.116 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -1086.799317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.799317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.799317 (E_RNA) where: Base-Base interactions energy: -644.900 where: short stacking energy: -257.387 Base-Backbone interact. energy: -0.933 local terms energy: -305.966309 where: bonds (distance) C4'-P energy: -61.859 bonds (distance) P-C4' energy: -65.526 flat angles C4'-P-C4' energy: -64.005 flat angles P-C4'-P energy: -42.869 tors. eta vs tors. theta energy: -71.707 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -1049.764175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.764175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.964175 (E_RNA) where: Base-Base interactions energy: -616.730 where: short stacking energy: -257.358 Base-Backbone interact. energy: 0.470 local terms energy: -296.704516 where: bonds (distance) C4'-P energy: -61.063 bonds (distance) P-C4' energy: -55.673 flat angles C4'-P-C4' energy: -62.208 flat angles P-C4'-P energy: -42.615 tors. eta vs tors. theta energy: -75.146 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -998.593602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.593602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.593602 (E_RNA) where: Base-Base interactions energy: -577.741 where: short stacking energy: -276.961 Base-Backbone interact. energy: -0.016 local terms energy: -285.836895 where: bonds (distance) C4'-P energy: -44.576 bonds (distance) P-C4' energy: -55.299 flat angles C4'-P-C4' energy: -65.518 flat angles P-C4'-P energy: -41.038 tors. eta vs tors. theta energy: -79.406 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -958.515477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.515477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.315477 (E_RNA) where: Base-Base interactions energy: -532.393 where: short stacking energy: -226.873 Base-Backbone interact. energy: -0.719 local terms energy: -292.203372 where: bonds (distance) C4'-P energy: -57.531 bonds (distance) P-C4' energy: -60.964 flat angles C4'-P-C4' energy: -57.168 flat angles P-C4'-P energy: -45.371 tors. eta vs tors. theta energy: -71.169 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -890.464677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.464677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.664677 (E_RNA) where: Base-Base interactions energy: -500.382 where: short stacking energy: -211.524 Base-Backbone interact. energy: -0.042 local terms energy: -253.240615 where: bonds (distance) C4'-P energy: -55.384 bonds (distance) P-C4' energy: -46.343 flat angles C4'-P-C4' energy: -46.529 flat angles P-C4'-P energy: -43.515 tors. eta vs tors. theta energy: -61.470 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -864.896295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.896295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.096295 (E_RNA) where: Base-Base interactions energy: -486.674 where: short stacking energy: -193.985 Base-Backbone interact. energy: -0.077 local terms energy: -241.344899 where: bonds (distance) C4'-P energy: -50.163 bonds (distance) P-C4' energy: -53.015 flat angles C4'-P-C4' energy: -50.989 flat angles P-C4'-P energy: -34.929 tors. eta vs tors. theta energy: -52.249 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -829.561296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.561296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.561296 (E_RNA) where: Base-Base interactions energy: -460.744 where: short stacking energy: -179.214 Base-Backbone interact. energy: 2.974 local terms energy: -236.790661 where: bonds (distance) C4'-P energy: -56.640 bonds (distance) P-C4' energy: -49.297 flat angles C4'-P-C4' energy: -52.814 flat angles P-C4'-P energy: -29.221 tors. eta vs tors. theta energy: -48.818 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -821.281229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.281229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.281229 (E_RNA) where: Base-Base interactions energy: -472.463 where: short stacking energy: -209.060 Base-Backbone interact. energy: -0.737 local terms energy: -213.080848 where: bonds (distance) C4'-P energy: -49.464 bonds (distance) P-C4' energy: -39.538 flat angles C4'-P-C4' energy: -56.913 flat angles P-C4'-P energy: -18.379 tors. eta vs tors. theta energy: -48.788 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -741.365558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.365558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.165558 (E_RNA) where: Base-Base interactions energy: -397.472 where: short stacking energy: -173.388 Base-Backbone interact. energy: 0.532 local terms energy: -211.224864 where: bonds (distance) C4'-P energy: -46.762 bonds (distance) P-C4' energy: -44.194 flat angles C4'-P-C4' energy: -53.321 flat angles P-C4'-P energy: -34.695 tors. eta vs tors. theta energy: -32.253 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -750.983730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.983730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.383730 (E_RNA) where: Base-Base interactions energy: -411.448 where: short stacking energy: -151.565 Base-Backbone interact. energy: -1.477 local terms energy: -208.458650 where: bonds (distance) C4'-P energy: -52.277 bonds (distance) P-C4' energy: -42.206 flat angles C4'-P-C4' energy: -47.827 flat angles P-C4'-P energy: -39.389 tors. eta vs tors. theta energy: -26.759 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -1066.622368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.622368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.222368 (E_RNA) where: Base-Base interactions energy: -626.967 where: short stacking energy: -268.420 Base-Backbone interact. energy: -1.090 local terms energy: -307.165299 where: bonds (distance) C4'-P energy: -54.034 bonds (distance) P-C4' energy: -60.653 flat angles C4'-P-C4' energy: -63.498 flat angles P-C4'-P energy: -47.389 tors. eta vs tors. theta energy: -81.591 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -1080.832603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.832603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.832603 (E_RNA) where: Base-Base interactions energy: -660.495 where: short stacking energy: -247.381 Base-Backbone interact. energy: -2.100 local terms energy: -283.238092 where: bonds (distance) C4'-P energy: -58.261 bonds (distance) P-C4' energy: -46.332 flat angles C4'-P-C4' energy: -67.013 flat angles P-C4'-P energy: -41.583 tors. eta vs tors. theta energy: -70.049 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -963.999768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.999768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.399768 (E_RNA) where: Base-Base interactions energy: -552.862 where: short stacking energy: -248.069 Base-Backbone interact. energy: -1.479 local terms energy: -280.059452 where: bonds (distance) C4'-P energy: -45.271 bonds (distance) P-C4' energy: -54.654 flat angles C4'-P-C4' energy: -66.352 flat angles P-C4'-P energy: -40.553 tors. eta vs tors. theta energy: -73.229 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -937.320215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.320215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.320215 (E_RNA) where: Base-Base interactions energy: -547.075 where: short stacking energy: -233.215 Base-Backbone interact. energy: 0.284 local terms energy: -255.529484 where: bonds (distance) C4'-P energy: -38.424 bonds (distance) P-C4' energy: -55.109 flat angles C4'-P-C4' energy: -54.046 flat angles P-C4'-P energy: -40.366 tors. eta vs tors. theta energy: -67.585 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -886.301403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.301403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.501403 (E_RNA) where: Base-Base interactions energy: -490.073 where: short stacking energy: -210.624 Base-Backbone interact. energy: 0.093 local terms energy: -259.521510 where: bonds (distance) C4'-P energy: -41.856 bonds (distance) P-C4' energy: -56.897 flat angles C4'-P-C4' energy: -61.612 flat angles P-C4'-P energy: -31.599 tors. eta vs tors. theta energy: -67.557 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -871.239221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.239221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.639221 (E_RNA) where: Base-Base interactions energy: -494.388 where: short stacking energy: -216.076 Base-Backbone interact. energy: 6.544 local terms energy: -253.795824 where: bonds (distance) C4'-P energy: -55.396 bonds (distance) P-C4' energy: -47.955 flat angles C4'-P-C4' energy: -45.630 flat angles P-C4'-P energy: -42.402 tors. eta vs tors. theta energy: -62.413 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -812.285537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.285537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.885537 (E_RNA) where: Base-Base interactions energy: -444.400 where: short stacking energy: -189.272 Base-Backbone interact. energy: -0.268 local terms energy: -236.217528 where: bonds (distance) C4'-P energy: -54.216 bonds (distance) P-C4' energy: -53.766 flat angles C4'-P-C4' energy: -49.505 flat angles P-C4'-P energy: -31.242 tors. eta vs tors. theta energy: -47.489 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -780.219667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.219667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.019667 (E_RNA) where: Base-Base interactions energy: -444.469 where: short stacking energy: -180.937 Base-Backbone interact. energy: 1.454 local terms energy: -204.004277 where: bonds (distance) C4'-P energy: -39.079 bonds (distance) P-C4' energy: -43.860 flat angles C4'-P-C4' energy: -50.982 flat angles P-C4'-P energy: -27.396 tors. eta vs tors. theta energy: -42.687 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -757.830647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.830647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.630647 (E_RNA) where: Base-Base interactions energy: -408.961 where: short stacking energy: -159.229 Base-Backbone interact. energy: -0.355 local terms energy: -215.314656 where: bonds (distance) C4'-P energy: -55.202 bonds (distance) P-C4' energy: -41.252 flat angles C4'-P-C4' energy: -47.828 flat angles P-C4'-P energy: -31.178 tors. eta vs tors. theta energy: -39.855 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -738.806351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.806351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.006351 (E_RNA) where: Base-Base interactions energy: -408.316 where: short stacking energy: -170.760 Base-Backbone interact. energy: 2.721 local terms energy: -205.411023 where: bonds (distance) C4'-P energy: -36.243 bonds (distance) P-C4' energy: -45.985 flat angles C4'-P-C4' energy: -45.510 flat angles P-C4'-P energy: -32.088 tors. eta vs tors. theta energy: -45.586 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -1071.327727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.327727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.327727 (E_RNA) where: Base-Base interactions energy: -641.153 where: short stacking energy: -279.359 Base-Backbone interact. energy: 0.994 local terms energy: -296.168746 where: bonds (distance) C4'-P energy: -57.984 bonds (distance) P-C4' energy: -49.247 flat angles C4'-P-C4' energy: -66.199 flat angles P-C4'-P energy: -41.547 tors. eta vs tors. theta energy: -81.191 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -1065.905861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.905861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.705861 (E_RNA) where: Base-Base interactions energy: -651.059 where: short stacking energy: -253.365 Base-Backbone interact. energy: 0.422 local terms energy: -282.069374 where: bonds (distance) C4'-P energy: -46.726 bonds (distance) P-C4' energy: -58.808 flat angles C4'-P-C4' energy: -61.969 flat angles P-C4'-P energy: -41.183 tors. eta vs tors. theta energy: -73.384 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -951.057824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.057824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.057824 (E_RNA) where: Base-Base interactions energy: -546.118 where: short stacking energy: -254.286 Base-Backbone interact. energy: -0.892 local terms energy: -269.048200 where: bonds (distance) C4'-P energy: -50.429 bonds (distance) P-C4' energy: -51.050 flat angles C4'-P-C4' energy: -63.342 flat angles P-C4'-P energy: -40.847 tors. eta vs tors. theta energy: -63.381 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -936.732932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.732932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.532932 (E_RNA) where: Base-Base interactions energy: -548.198 where: short stacking energy: -230.149 Base-Backbone interact. energy: -0.715 local terms energy: -254.620647 where: bonds (distance) C4'-P energy: -50.398 bonds (distance) P-C4' energy: -47.125 flat angles C4'-P-C4' energy: -62.147 flat angles P-C4'-P energy: -33.689 tors. eta vs tors. theta energy: -61.261 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -923.011080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.011080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.211080 (E_RNA) where: Base-Base interactions energy: -528.489 where: short stacking energy: -210.073 Base-Backbone interact. energy: -0.934 local terms energy: -256.787992 where: bonds (distance) C4'-P energy: -53.380 bonds (distance) P-C4' energy: -54.536 flat angles C4'-P-C4' energy: -56.841 flat angles P-C4'-P energy: -34.981 tors. eta vs tors. theta energy: -57.050 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -873.445811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.445811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.445811 (E_RNA) where: Base-Base interactions energy: -504.385 where: short stacking energy: -199.736 Base-Backbone interact. energy: -1.440 local terms energy: -232.620792 where: bonds (distance) C4'-P energy: -48.214 bonds (distance) P-C4' energy: -47.301 flat angles C4'-P-C4' energy: -48.152 flat angles P-C4'-P energy: -29.164 tors. eta vs tors. theta energy: -59.789 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -836.875150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.875150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.875150 (E_RNA) where: Base-Base interactions energy: -472.905 where: short stacking energy: -192.617 Base-Backbone interact. energy: 1.216 local terms energy: -230.185926 where: bonds (distance) C4'-P energy: -44.135 bonds (distance) P-C4' energy: -56.491 flat angles C4'-P-C4' energy: -51.176 flat angles P-C4'-P energy: -31.525 tors. eta vs tors. theta energy: -46.859 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -792.478070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.478070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.678070 (E_RNA) where: Base-Base interactions energy: -431.790 where: short stacking energy: -179.655 Base-Backbone interact. energy: -1.541 local terms energy: -222.347865 where: bonds (distance) C4'-P energy: -51.927 bonds (distance) P-C4' energy: -38.140 flat angles C4'-P-C4' energy: -56.320 flat angles P-C4'-P energy: -35.874 tors. eta vs tors. theta energy: -40.087 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -769.956444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.956444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.756444 (E_RNA) where: Base-Base interactions energy: -423.298 where: short stacking energy: -172.812 Base-Backbone interact. energy: -0.849 local terms energy: -212.609470 where: bonds (distance) C4'-P energy: -50.147 bonds (distance) P-C4' energy: -53.944 flat angles C4'-P-C4' energy: -38.564 flat angles P-C4'-P energy: -24.963 tors. eta vs tors. theta energy: -44.991 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -734.228291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.228291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.028291 (E_RNA) where: Base-Base interactions energy: -407.062 where: short stacking energy: -176.774 Base-Backbone interact. energy: 0.353 local terms energy: -194.319385 where: bonds (distance) C4'-P energy: -33.238 bonds (distance) P-C4' energy: -31.893 flat angles C4'-P-C4' energy: -55.430 flat angles P-C4'-P energy: -35.965 tors. eta vs tors. theta energy: -37.794 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -1118.245530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.245530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.445530 (E_RNA) where: Base-Base interactions energy: -692.949 where: short stacking energy: -259.396 Base-Backbone interact. energy: -1.374 local terms energy: -287.122748 where: bonds (distance) C4'-P energy: -62.138 bonds (distance) P-C4' energy: -48.506 flat angles C4'-P-C4' energy: -58.066 flat angles P-C4'-P energy: -42.631 tors. eta vs tors. theta energy: -75.781 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -1053.187597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.187597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.387597 (E_RNA) where: Base-Base interactions energy: -624.556 where: short stacking energy: -266.551 Base-Backbone interact. energy: 2.343 local terms energy: -294.175206 where: bonds (distance) C4'-P energy: -54.575 bonds (distance) P-C4' energy: -57.529 flat angles C4'-P-C4' energy: -60.178 flat angles P-C4'-P energy: -40.504 tors. eta vs tors. theta energy: -81.390 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -972.732058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.732058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.932058 (E_RNA) where: Base-Base interactions energy: -558.110 where: short stacking energy: -250.062 Base-Backbone interact. energy: 0.482 local terms energy: -278.304141 where: bonds (distance) C4'-P energy: -56.777 bonds (distance) P-C4' energy: -50.204 flat angles C4'-P-C4' energy: -60.684 flat angles P-C4'-P energy: -44.149 tors. eta vs tors. theta energy: -66.489 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -956.660146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.660146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.660146 (E_RNA) where: Base-Base interactions energy: -561.278 where: short stacking energy: -225.197 Base-Backbone interact. energy: -0.622 local terms energy: -259.760510 where: bonds (distance) C4'-P energy: -45.521 bonds (distance) P-C4' energy: -58.948 flat angles C4'-P-C4' energy: -62.899 flat angles P-C4'-P energy: -31.705 tors. eta vs tors. theta energy: -60.686 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -912.381382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.381382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.181382 (E_RNA) where: Base-Base interactions energy: -532.382 where: short stacking energy: -224.632 Base-Backbone interact. energy: -0.550 local terms energy: -246.248769 where: bonds (distance) C4'-P energy: -47.486 bonds (distance) P-C4' energy: -49.890 flat angles C4'-P-C4' energy: -43.883 flat angles P-C4'-P energy: -39.957 tors. eta vs tors. theta energy: -65.033 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -876.217043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.217043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.017043 (E_RNA) where: Base-Base interactions energy: -514.685 where: short stacking energy: -205.105 Base-Backbone interact. energy: 1.356 local terms energy: -229.688948 where: bonds (distance) C4'-P energy: -35.950 bonds (distance) P-C4' energy: -56.532 flat angles C4'-P-C4' energy: -53.755 flat angles P-C4'-P energy: -30.797 tors. eta vs tors. theta energy: -52.655 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -833.011142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.011142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.211142 (E_RNA) where: Base-Base interactions energy: -455.009 where: short stacking energy: -191.944 Base-Backbone interact. energy: -0.801 local terms energy: -240.400842 where: bonds (distance) C4'-P energy: -51.520 bonds (distance) P-C4' energy: -52.706 flat angles C4'-P-C4' energy: -48.661 flat angles P-C4'-P energy: -37.294 tors. eta vs tors. theta energy: -50.220 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -762.129276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.129276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.129276 (E_RNA) where: Base-Base interactions energy: -410.144 where: short stacking energy: -183.161 Base-Backbone interact. energy: -1.381 local terms energy: -215.604714 where: bonds (distance) C4'-P energy: -26.451 bonds (distance) P-C4' energy: -50.303 flat angles C4'-P-C4' energy: -60.983 flat angles P-C4'-P energy: -27.417 tors. eta vs tors. theta energy: -50.450 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -747.287877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.287877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.087877 (E_RNA) where: Base-Base interactions energy: -403.774 where: short stacking energy: -175.828 Base-Backbone interact. energy: 2.635 local terms energy: -212.948809 where: bonds (distance) C4'-P energy: -51.868 bonds (distance) P-C4' energy: -46.422 flat angles C4'-P-C4' energy: -46.055 flat angles P-C4'-P energy: -26.952 tors. eta vs tors. theta energy: -41.652 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -722.527265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.527265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.927265 (E_RNA) where: Base-Base interactions energy: -386.984 where: short stacking energy: -152.505 Base-Backbone interact. energy: 0.319 local terms energy: -206.261498 where: bonds (distance) C4'-P energy: -43.122 bonds (distance) P-C4' energy: -52.272 flat angles C4'-P-C4' energy: -51.180 flat angles P-C4'-P energy: -20.468 tors. eta vs tors. theta energy: -39.219 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -1117.430778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.430778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.630778 (E_RNA) where: Base-Base interactions energy: -688.953 where: short stacking energy: -261.852 Base-Backbone interact. energy: -1.679 local terms energy: -289.998923 where: bonds (distance) C4'-P energy: -51.319 bonds (distance) P-C4' energy: -53.908 flat angles C4'-P-C4' energy: -68.646 flat angles P-C4'-P energy: -40.777 tors. eta vs tors. theta energy: -75.349 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -1053.652404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.652404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.652404 (E_RNA) where: Base-Base interactions energy: -635.406 where: short stacking energy: -251.638 Base-Backbone interact. energy: -1.564 local terms energy: -281.682098 where: bonds (distance) C4'-P energy: -45.933 bonds (distance) P-C4' energy: -62.695 flat angles C4'-P-C4' energy: -57.349 flat angles P-C4'-P energy: -41.982 tors. eta vs tors. theta energy: -73.722 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -984.670934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.670934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.670934 (E_RNA) where: Base-Base interactions energy: -552.736 where: short stacking energy: -265.500 Base-Backbone interact. energy: -1.897 local terms energy: -295.038031 where: bonds (distance) C4'-P energy: -51.008 bonds (distance) P-C4' energy: -52.940 flat angles C4'-P-C4' energy: -65.888 flat angles P-C4'-P energy: -46.545 tors. eta vs tors. theta energy: -78.658 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -941.491116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.491116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.691116 (E_RNA) where: Base-Base interactions energy: -566.347 where: short stacking energy: -223.059 Base-Backbone interact. energy: -1.884 local terms energy: -236.460644 where: bonds (distance) C4'-P energy: -48.246 bonds (distance) P-C4' energy: -47.523 flat angles C4'-P-C4' energy: -48.798 flat angles P-C4'-P energy: -37.575 tors. eta vs tors. theta energy: -54.318 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -929.230249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.230249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.230249 (E_RNA) where: Base-Base interactions energy: -524.691 where: short stacking energy: -229.749 Base-Backbone interact. energy: -2.195 local terms energy: -267.343574 where: bonds (distance) C4'-P energy: -55.648 bonds (distance) P-C4' energy: -61.567 flat angles C4'-P-C4' energy: -59.679 flat angles P-C4'-P energy: -31.440 tors. eta vs tors. theta energy: -59.009 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -858.167197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.167197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.367197 (E_RNA) where: Base-Base interactions energy: -485.078 where: short stacking energy: -218.499 Base-Backbone interact. energy: 3.310 local terms energy: -239.599205 where: bonds (distance) C4'-P energy: -46.761 bonds (distance) P-C4' energy: -49.316 flat angles C4'-P-C4' energy: -54.728 flat angles P-C4'-P energy: -30.559 tors. eta vs tors. theta energy: -58.235 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -840.497456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.497456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.297456 (E_RNA) where: Base-Base interactions energy: -469.271 where: short stacking energy: -207.564 Base-Backbone interact. energy: 0.719 local terms energy: -238.744802 where: bonds (distance) C4'-P energy: -43.797 bonds (distance) P-C4' energy: -43.977 flat angles C4'-P-C4' energy: -61.428 flat angles P-C4'-P energy: -32.479 tors. eta vs tors. theta energy: -57.063 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -771.391135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.391135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.591135 (E_RNA) where: Base-Base interactions energy: -421.101 where: short stacking energy: -165.849 Base-Backbone interact. energy: -0.827 local terms energy: -212.663157 where: bonds (distance) C4'-P energy: -48.222 bonds (distance) P-C4' energy: -41.782 flat angles C4'-P-C4' energy: -44.537 flat angles P-C4'-P energy: -34.930 tors. eta vs tors. theta energy: -43.193 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -740.191924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.191924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.791924 (E_RNA) where: Base-Base interactions energy: -407.845 where: short stacking energy: -187.013 Base-Backbone interact. energy: -0.495 local terms energy: -209.452607 where: bonds (distance) C4'-P energy: -41.446 bonds (distance) P-C4' energy: -45.699 flat angles C4'-P-C4' energy: -48.203 flat angles P-C4'-P energy: -30.783 tors. eta vs tors. theta energy: -43.321 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: 10, replica: 4 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -721.991534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.991534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.991534 (E_RNA) where: Base-Base interactions energy: -396.059 where: short stacking energy: -157.797 Base-Backbone interact. energy: -0.950 local terms energy: -198.982086 where: bonds (distance) C4'-P energy: -45.412 bonds (distance) P-C4' energy: -50.263 flat angles C4'-P-C4' energy: -47.662 flat angles P-C4'-P energy: -32.167 tors. eta vs tors. theta energy: -23.478 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -1102.218940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.218940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.218940 (E_RNA) where: Base-Base interactions energy: -677.428 where: short stacking energy: -261.089 Base-Backbone interact. energy: -1.537 local terms energy: -288.253083 where: bonds (distance) C4'-P energy: -52.580 bonds (distance) P-C4' energy: -61.124 flat angles C4'-P-C4' energy: -68.234 flat angles P-C4'-P energy: -37.521 tors. eta vs tors. theta energy: -68.794 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -1051.331375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.331375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.331375 (E_RNA) where: Base-Base interactions energy: -627.821 where: short stacking energy: -262.404 Base-Backbone interact. energy: -2.614 local terms energy: -285.895925 where: bonds (distance) C4'-P energy: -59.675 bonds (distance) P-C4' energy: -48.529 flat angles C4'-P-C4' energy: -63.529 flat angles P-C4'-P energy: -39.943 tors. eta vs tors. theta energy: -74.219 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -971.038128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.038128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.238128 (E_RNA) where: Base-Base interactions energy: -541.437 where: short stacking energy: -258.431 Base-Backbone interact. energy: -0.606 local terms energy: -292.196088 where: bonds (distance) C4'-P energy: -55.899 bonds (distance) P-C4' energy: -49.211 flat angles C4'-P-C4' energy: -62.792 flat angles P-C4'-P energy: -44.911 tors. eta vs tors. theta energy: -79.383 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -935.395849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.395849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.395849 (E_RNA) where: Base-Base interactions energy: -529.146 where: short stacking energy: -236.560 Base-Backbone interact. energy: -0.788 local terms energy: -270.461728 where: bonds (distance) C4'-P energy: -63.426 bonds (distance) P-C4' energy: -49.350 flat angles C4'-P-C4' energy: -57.785 flat angles P-C4'-P energy: -30.326 tors. eta vs tors. theta energy: -69.575 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -932.212988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.212988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.412988 (E_RNA) where: Base-Base interactions energy: -552.352 where: short stacking energy: -230.626 Base-Backbone interact. energy: 0.080 local terms energy: -243.140738 where: bonds (distance) C4'-P energy: -42.656 bonds (distance) P-C4' energy: -43.135 flat angles C4'-P-C4' energy: -54.612 flat angles P-C4'-P energy: -41.743 tors. eta vs tors. theta energy: -60.995 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -859.114147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.114147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.514147 (E_RNA) where: Base-Base interactions energy: -477.942 where: short stacking energy: -201.655 Base-Backbone interact. energy: 0.525 local terms energy: -252.096885 where: bonds (distance) C4'-P energy: -53.763 bonds (distance) P-C4' energy: -53.127 flat angles C4'-P-C4' energy: -42.544 flat angles P-C4'-P energy: -40.839 tors. eta vs tors. theta energy: -61.824 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -853.542749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.542749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.342749 (E_RNA) where: Base-Base interactions energy: -495.436 where: short stacking energy: -213.774 Base-Backbone interact. energy: -0.627 local terms energy: -224.279930 where: bonds (distance) C4'-P energy: -49.127 bonds (distance) P-C4' energy: -38.052 flat angles C4'-P-C4' energy: -47.315 flat angles P-C4'-P energy: -35.309 tors. eta vs tors. theta energy: -54.478 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -797.412723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.412723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.412723 (E_RNA) where: Base-Base interactions energy: -438.647 where: short stacking energy: -194.167 Base-Backbone interact. energy: -0.309 local terms energy: -223.456277 where: bonds (distance) C4'-P energy: -50.275 bonds (distance) P-C4' energy: -49.300 flat angles C4'-P-C4' energy: -45.910 flat angles P-C4'-P energy: -32.895 tors. eta vs tors. theta energy: -45.076 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -744.601985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.601985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.801985 (E_RNA) where: Base-Base interactions energy: -410.145 where: short stacking energy: -173.929 Base-Backbone interact. energy: -0.051 local terms energy: -206.605944 where: bonds (distance) C4'-P energy: -39.861 bonds (distance) P-C4' energy: -44.619 flat angles C4'-P-C4' energy: -46.028 flat angles P-C4'-P energy: -39.892 tors. eta vs tors. theta energy: -36.207 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -716.072276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.072276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.872276 (E_RNA) where: Base-Base interactions energy: -385.676 where: short stacking energy: -160.995 Base-Backbone interact. energy: -0.700 local terms energy: -196.496273 where: bonds (distance) C4'-P energy: -33.767 bonds (distance) P-C4' energy: -47.281 flat angles C4'-P-C4' energy: -51.804 flat angles P-C4'-P energy: -32.722 tors. eta vs tors. theta energy: -30.923 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -1110.413841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.413841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.413841 (E_RNA) where: Base-Base interactions energy: -681.300 where: short stacking energy: -266.380 Base-Backbone interact. energy: -1.310 local terms energy: -292.803906 where: bonds (distance) C4'-P energy: -61.306 bonds (distance) P-C4' energy: -54.300 flat angles C4'-P-C4' energy: -64.234 flat angles P-C4'-P energy: -41.639 tors. eta vs tors. theta energy: -71.326 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -1046.006843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.006843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.006843 (E_RNA) where: Base-Base interactions energy: -623.940 where: short stacking energy: -262.755 Base-Backbone interact. energy: 1.515 local terms energy: -288.581311 where: bonds (distance) C4'-P energy: -52.544 bonds (distance) P-C4' energy: -58.230 flat angles C4'-P-C4' energy: -60.472 flat angles P-C4'-P energy: -42.879 tors. eta vs tors. theta energy: -74.456 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -934.760517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.760517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.360517 (E_RNA) where: Base-Base interactions energy: -513.746 where: short stacking energy: -238.709 Base-Backbone interact. energy: 0.023 local terms energy: -289.637741 where: bonds (distance) C4'-P energy: -53.291 bonds (distance) P-C4' energy: -57.372 flat angles C4'-P-C4' energy: -61.256 flat angles P-C4'-P energy: -49.261 tors. eta vs tors. theta energy: -68.458 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -962.560850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.560850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.760850 (E_RNA) where: Base-Base interactions energy: -565.278 where: short stacking energy: -245.903 Base-Backbone interact. energy: -0.187 local terms energy: -260.296253 where: bonds (distance) C4'-P energy: -54.996 bonds (distance) P-C4' energy: -49.137 flat angles C4'-P-C4' energy: -58.397 flat angles P-C4'-P energy: -39.861 tors. eta vs tors. theta energy: -57.905 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -922.817721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.817721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.217721 (E_RNA) where: Base-Base interactions energy: -539.950 where: short stacking energy: -239.198 Base-Backbone interact. energy: -0.869 local terms energy: -252.398871 where: bonds (distance) C4'-P energy: -43.828 bonds (distance) P-C4' energy: -54.592 flat angles C4'-P-C4' energy: -55.513 flat angles P-C4'-P energy: -28.894 tors. eta vs tors. theta energy: -69.571 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -863.354940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.354940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.554940 (E_RNA) where: Base-Base interactions energy: -474.888 where: short stacking energy: -214.661 Base-Backbone interact. energy: -0.138 local terms energy: -251.529361 where: bonds (distance) C4'-P energy: -53.674 bonds (distance) P-C4' energy: -50.583 flat angles C4'-P-C4' energy: -57.234 flat angles P-C4'-P energy: -26.489 tors. eta vs tors. theta energy: -63.549 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -871.622246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.622246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.222246 (E_RNA) where: Base-Base interactions energy: -474.854 where: short stacking energy: -219.393 Base-Backbone interact. energy: -0.243 local terms energy: -265.125149 where: bonds (distance) C4'-P energy: -50.973 bonds (distance) P-C4' energy: -60.136 flat angles C4'-P-C4' energy: -59.370 flat angles P-C4'-P energy: -35.484 tors. eta vs tors. theta energy: -59.161 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -769.880294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.880294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.480294 (E_RNA) where: Base-Base interactions energy: -427.291 where: short stacking energy: -183.019 Base-Backbone interact. energy: -0.790 local terms energy: -210.399860 where: bonds (distance) C4'-P energy: -39.110 bonds (distance) P-C4' energy: -48.030 flat angles C4'-P-C4' energy: -59.721 flat angles P-C4'-P energy: -20.346 tors. eta vs tors. theta energy: -43.194 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -744.585864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.585864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.785864 (E_RNA) where: Base-Base interactions energy: -401.334 where: short stacking energy: -164.299 Base-Backbone interact. energy: 0.552 local terms energy: -207.004338 where: bonds (distance) C4'-P energy: -39.004 bonds (distance) P-C4' energy: -47.508 flat angles C4'-P-C4' energy: -50.704 flat angles P-C4'-P energy: -28.138 tors. eta vs tors. theta energy: -41.650 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -733.563719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.563719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.563719 (E_RNA) where: Base-Base interactions energy: -402.853 where: short stacking energy: -166.050 Base-Backbone interact. energy: -1.433 local terms energy: -194.277705 where: bonds (distance) C4'-P energy: -42.138 bonds (distance) P-C4' energy: -34.181 flat angles C4'-P-C4' energy: -52.427 flat angles P-C4'-P energy: -26.176 tors. eta vs tors. theta energy: -39.356 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -1126.387630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.387630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.187630 (E_RNA) where: Base-Base interactions energy: -696.295 where: short stacking energy: -274.986 Base-Backbone interact. energy: -0.072 local terms energy: -296.821347 where: bonds (distance) C4'-P energy: -57.742 bonds (distance) P-C4' energy: -50.984 flat angles C4'-P-C4' energy: -60.196 flat angles P-C4'-P energy: -45.256 tors. eta vs tors. theta energy: -82.643 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -1045.813878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.813878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.013878 (E_RNA) where: Base-Base interactions energy: -620.261 where: short stacking energy: -253.973 Base-Backbone interact. energy: -1.637 local terms energy: -287.115989 where: bonds (distance) C4'-P energy: -59.200 bonds (distance) P-C4' energy: -53.617 flat angles C4'-P-C4' energy: -61.362 flat angles P-C4'-P energy: -42.740 tors. eta vs tors. theta energy: -70.197 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -965.198625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.198625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.998625 (E_RNA) where: Base-Base interactions energy: -574.775 where: short stacking energy: -233.323 Base-Backbone interact. energy: -1.260 local terms energy: -255.963493 where: bonds (distance) C4'-P energy: -53.441 bonds (distance) P-C4' energy: -48.456 flat angles C4'-P-C4' energy: -49.568 flat angles P-C4'-P energy: -42.136 tors. eta vs tors. theta energy: -62.362 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -924.034561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.034561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.034561 (E_RNA) where: Base-Base interactions energy: -520.235 where: short stacking energy: -230.168 Base-Backbone interact. energy: 0.477 local terms energy: -269.276478 where: bonds (distance) C4'-P energy: -50.460 bonds (distance) P-C4' energy: -47.694 flat angles C4'-P-C4' energy: -55.346 flat angles P-C4'-P energy: -44.590 tors. eta vs tors. theta energy: -71.188 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -901.504230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.504230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.504230 (E_RNA) where: Base-Base interactions energy: -488.749 where: short stacking energy: -225.845 Base-Backbone interact. energy: -1.639 local terms energy: -276.115553 where: bonds (distance) C4'-P energy: -46.308 bonds (distance) P-C4' energy: -56.176 flat angles C4'-P-C4' energy: -64.664 flat angles P-C4'-P energy: -36.918 tors. eta vs tors. theta energy: -72.050 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -909.242293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.242293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.242293 (E_RNA) where: Base-Base interactions energy: -511.912 where: short stacking energy: -204.882 Base-Backbone interact. energy: -0.384 local terms energy: -261.946551 where: bonds (distance) C4'-P energy: -52.368 bonds (distance) P-C4' energy: -56.885 flat angles C4'-P-C4' energy: -53.366 flat angles P-C4'-P energy: -35.845 tors. eta vs tors. theta energy: -63.483 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -800.146517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.146517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.346517 (E_RNA) where: Base-Base interactions energy: -449.759 where: short stacking energy: -185.543 Base-Backbone interact. energy: 3.140 local terms energy: -216.727966 where: bonds (distance) C4'-P energy: -43.404 bonds (distance) P-C4' energy: -47.126 flat angles C4'-P-C4' energy: -63.006 flat angles P-C4'-P energy: -21.923 tors. eta vs tors. theta energy: -41.268 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -790.523989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.523989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.323989 (E_RNA) where: Base-Base interactions energy: -449.592 where: short stacking energy: -183.627 Base-Backbone interact. energy: -1.214 local terms energy: -206.517219 where: bonds (distance) C4'-P energy: -45.719 bonds (distance) P-C4' energy: -38.478 flat angles C4'-P-C4' energy: -52.578 flat angles P-C4'-P energy: -29.922 tors. eta vs tors. theta energy: -39.821 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -748.956369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.956369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.156369 (E_RNA) where: Base-Base interactions energy: -397.398 where: short stacking energy: -154.956 Base-Backbone interact. energy: -2.938 local terms energy: -220.819839 where: bonds (distance) C4'-P energy: -43.609 bonds (distance) P-C4' energy: -56.765 flat angles C4'-P-C4' energy: -44.054 flat angles P-C4'-P energy: -33.900 tors. eta vs tors. theta energy: -42.491 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -732.907672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.907672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.707672 (E_RNA) where: Base-Base interactions energy: -405.181 where: short stacking energy: -145.284 Base-Backbone interact. energy: -0.766 local terms energy: -193.761402 where: bonds (distance) C4'-P energy: -46.447 bonds (distance) P-C4' energy: -42.572 flat angles C4'-P-C4' energy: -44.593 flat angles P-C4'-P energy: -32.938 tors. eta vs tors. theta energy: -27.212 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -1094.208477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.208477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.208477 (E_RNA) where: Base-Base interactions energy: -664.735 where: short stacking energy: -261.228 Base-Backbone interact. energy: -1.223 local terms energy: -293.250986 where: bonds (distance) C4'-P energy: -61.773 bonds (distance) P-C4' energy: -57.473 flat angles C4'-P-C4' energy: -54.341 flat angles P-C4'-P energy: -38.698 tors. eta vs tors. theta energy: -80.966 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -1058.288092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.288092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.488092 (E_RNA) where: Base-Base interactions energy: -627.168 where: short stacking energy: -256.716 Base-Backbone interact. energy: -1.543 local terms energy: -292.777151 where: bonds (distance) C4'-P energy: -50.710 bonds (distance) P-C4' energy: -59.230 flat angles C4'-P-C4' energy: -61.421 flat angles P-C4'-P energy: -42.963 tors. eta vs tors. theta energy: -78.453 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -988.004566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.004566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.204566 (E_RNA) where: Base-Base interactions energy: -588.229 where: short stacking energy: -249.876 Base-Backbone interact. energy: -0.986 local terms energy: -261.990163 where: bonds (distance) C4'-P energy: -54.780 bonds (distance) P-C4' energy: -47.885 flat angles C4'-P-C4' energy: -50.082 flat angles P-C4'-P energy: -36.772 tors. eta vs tors. theta energy: -72.472 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -926.155124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.155124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.155124 (E_RNA) where: Base-Base interactions energy: -532.513 where: short stacking energy: -229.664 Base-Backbone interact. energy: -0.304 local terms energy: -258.337973 where: bonds (distance) C4'-P energy: -50.297 bonds (distance) P-C4' energy: -48.707 flat angles C4'-P-C4' energy: -57.530 flat angles P-C4'-P energy: -34.460 tors. eta vs tors. theta energy: -67.344 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -906.308861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.308861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.108861 (E_RNA) where: Base-Base interactions energy: -525.777 where: short stacking energy: -212.041 Base-Backbone interact. energy: 1.120 local terms energy: -248.451605 where: bonds (distance) C4'-P energy: -51.105 bonds (distance) P-C4' energy: -54.179 flat angles C4'-P-C4' energy: -61.850 flat angles P-C4'-P energy: -24.897 tors. eta vs tors. theta energy: -56.421 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -912.807022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.807022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.407022 (E_RNA) where: Base-Base interactions energy: -541.507 where: short stacking energy: -226.607 Base-Backbone interact. energy: -0.594 local terms energy: -239.306426 where: bonds (distance) C4'-P energy: -45.313 bonds (distance) P-C4' energy: -42.739 flat angles C4'-P-C4' energy: -56.268 flat angles P-C4'-P energy: -33.384 tors. eta vs tors. theta energy: -61.602 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -807.937101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.937101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.937101 (E_RNA) where: Base-Base interactions energy: -459.353 where: short stacking energy: -182.189 Base-Backbone interact. energy: -0.385 local terms energy: -213.199024 where: bonds (distance) C4'-P energy: -38.764 bonds (distance) P-C4' energy: -53.339 flat angles C4'-P-C4' energy: -53.469 flat angles P-C4'-P energy: -24.591 tors. eta vs tors. theta energy: -43.035 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -789.111205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.111205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.511205 (E_RNA) where: Base-Base interactions energy: -425.067 where: short stacking energy: -182.319 Base-Backbone interact. energy: 0.671 local terms energy: -235.115497 where: bonds (distance) C4'-P energy: -53.572 bonds (distance) P-C4' energy: -56.601 flat angles C4'-P-C4' energy: -45.344 flat angles P-C4'-P energy: -29.150 tors. eta vs tors. theta energy: -50.447 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -757.715625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.715625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.915625 (E_RNA) where: Base-Base interactions energy: -439.526 where: short stacking energy: -183.374 Base-Backbone interact. energy: -0.717 local terms energy: -180.672480 where: bonds (distance) C4'-P energy: -35.450 bonds (distance) P-C4' energy: -47.597 flat angles C4'-P-C4' energy: -42.237 flat angles P-C4'-P energy: -25.630 tors. eta vs tors. theta energy: -29.757 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -718.256188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.256188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.056188 (E_RNA) where: Base-Base interactions energy: -386.406 where: short stacking energy: -158.921 Base-Backbone interact. energy: 0.626 local terms energy: -199.276011 where: bonds (distance) C4'-P energy: -37.842 bonds (distance) P-C4' energy: -58.172 flat angles C4'-P-C4' energy: -31.721 flat angles P-C4'-P energy: -38.062 tors. eta vs tors. theta energy: -33.479 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -1097.033735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.033735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.233735 (E_RNA) where: Base-Base interactions energy: -667.431 where: short stacking energy: -270.041 Base-Backbone interact. energy: -1.485 local terms energy: -291.317258 where: bonds (distance) C4'-P energy: -55.735 bonds (distance) P-C4' energy: -54.924 flat angles C4'-P-C4' energy: -67.738 flat angles P-C4'-P energy: -38.021 tors. eta vs tors. theta energy: -74.899 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -1039.063667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.063667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.063667 (E_RNA) where: Base-Base interactions energy: -615.178 where: short stacking energy: -274.522 Base-Backbone interact. energy: -1.965 local terms energy: -286.921340 where: bonds (distance) C4'-P energy: -54.367 bonds (distance) P-C4' energy: -54.010 flat angles C4'-P-C4' energy: -61.069 flat angles P-C4'-P energy: -36.295 tors. eta vs tors. theta energy: -81.181 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -944.115730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.115730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.715730 (E_RNA) where: Base-Base interactions energy: -532.104 where: short stacking energy: -223.802 Base-Backbone interact. energy: -0.557 local terms energy: -280.055057 where: bonds (distance) C4'-P energy: -63.466 bonds (distance) P-C4' energy: -60.730 flat angles C4'-P-C4' energy: -59.580 flat angles P-C4'-P energy: -32.379 tors. eta vs tors. theta energy: -63.899 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -916.941363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.941363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.941363 (E_RNA) where: Base-Base interactions energy: -506.512 where: short stacking energy: -225.289 Base-Backbone interact. energy: -1.859 local terms energy: -273.570290 where: bonds (distance) C4'-P energy: -55.361 bonds (distance) P-C4' energy: -52.409 flat angles C4'-P-C4' energy: -65.062 flat angles P-C4'-P energy: -35.203 tors. eta vs tors. theta energy: -65.535 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -892.748893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.748893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.348893 (E_RNA) where: Base-Base interactions energy: -501.976 where: short stacking energy: -225.504 Base-Backbone interact. energy: 0.558 local terms energy: -259.931344 where: bonds (distance) C4'-P energy: -51.934 bonds (distance) P-C4' energy: -47.249 flat angles C4'-P-C4' energy: -53.932 flat angles P-C4'-P energy: -44.664 tors. eta vs tors. theta energy: -62.152 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -893.726421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.726421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.526421 (E_RNA) where: Base-Base interactions energy: -517.445 where: short stacking energy: -225.911 Base-Backbone interact. energy: -1.269 local terms energy: -241.812400 where: bonds (distance) C4'-P energy: -55.081 bonds (distance) P-C4' energy: -40.505 flat angles C4'-P-C4' energy: -53.426 flat angles P-C4'-P energy: -33.148 tors. eta vs tors. theta energy: -59.652 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -825.673201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.673201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.673201 (E_RNA) where: Base-Base interactions energy: -465.742 where: short stacking energy: -193.984 Base-Backbone interact. energy: 2.133 local terms energy: -227.063887 where: bonds (distance) C4'-P energy: -47.903 bonds (distance) P-C4' energy: -39.708 flat angles C4'-P-C4' energy: -58.111 flat angles P-C4'-P energy: -38.815 tors. eta vs tors. theta energy: -42.528 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -776.961051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.961051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.161051 (E_RNA) where: Base-Base interactions energy: -423.658 where: short stacking energy: -182.073 Base-Backbone interact. energy: 0.921 local terms energy: -217.423904 where: bonds (distance) C4'-P energy: -52.756 bonds (distance) P-C4' energy: -49.162 flat angles C4'-P-C4' energy: -43.497 flat angles P-C4'-P energy: -26.004 tors. eta vs tors. theta energy: -46.005 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -788.817967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.817967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.217967 (E_RNA) where: Base-Base interactions energy: -441.015 where: short stacking energy: -185.163 Base-Backbone interact. energy: 1.038 local terms energy: -219.241311 where: bonds (distance) C4'-P energy: -37.698 bonds (distance) P-C4' energy: -52.332 flat angles C4'-P-C4' energy: -54.397 flat angles P-C4'-P energy: -25.076 tors. eta vs tors. theta energy: -49.738 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -739.872541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.872541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.072541 (E_RNA) where: Base-Base interactions energy: -376.132 where: short stacking energy: -174.569 Base-Backbone interact. energy: -1.426 local terms energy: -225.514558 where: bonds (distance) C4'-P energy: -41.751 bonds (distance) P-C4' energy: -44.545 flat angles C4'-P-C4' energy: -60.675 flat angles P-C4'-P energy: -38.453 tors. eta vs tors. theta energy: -40.090 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -1084.932200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.932200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.132200 (E_RNA) where: Base-Base interactions energy: -676.511 where: short stacking energy: -257.818 Base-Backbone interact. energy: -1.884 local terms energy: -269.737475 where: bonds (distance) C4'-P energy: -50.006 bonds (distance) P-C4' energy: -47.329 flat angles C4'-P-C4' energy: -59.732 flat angles P-C4'-P energy: -41.032 tors. eta vs tors. theta energy: -71.639 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -1045.947856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.947856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.747856 (E_RNA) where: Base-Base interactions energy: -605.810 where: short stacking energy: -261.903 Base-Backbone interact. energy: -1.496 local terms energy: -305.441952 where: bonds (distance) C4'-P energy: -50.424 bonds (distance) P-C4' energy: -63.854 flat angles C4'-P-C4' energy: -61.850 flat angles P-C4'-P energy: -49.361 tors. eta vs tors. theta energy: -79.954 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -973.484573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.484573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.684573 (E_RNA) where: Base-Base interactions energy: -545.343 where: short stacking energy: -235.204 Base-Backbone interact. energy: -1.646 local terms energy: -289.695360 where: bonds (distance) C4'-P energy: -49.263 bonds (distance) P-C4' energy: -56.503 flat angles C4'-P-C4' energy: -62.846 flat angles P-C4'-P energy: -46.698 tors. eta vs tors. theta energy: -74.387 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -908.061413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.061413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.261413 (E_RNA) where: Base-Base interactions energy: -505.502 where: short stacking energy: -234.296 Base-Backbone interact. energy: -0.547 local terms energy: -265.212890 where: bonds (distance) C4'-P energy: -51.871 bonds (distance) P-C4' energy: -55.376 flat angles C4'-P-C4' energy: -59.851 flat angles P-C4'-P energy: -36.506 tors. eta vs tors. theta energy: -61.610 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -898.762405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.762405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.562405 (E_RNA) where: Base-Base interactions energy: -512.708 where: short stacking energy: -222.057 Base-Backbone interact. energy: -0.965 local terms energy: -251.889072 where: bonds (distance) C4'-P energy: -54.852 bonds (distance) P-C4' energy: -49.203 flat angles C4'-P-C4' energy: -52.081 flat angles P-C4'-P energy: -32.936 tors. eta vs tors. theta energy: -62.817 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -879.187962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.187962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.387962 (E_RNA) where: Base-Base interactions energy: -496.044 where: short stacking energy: -190.768 Base-Backbone interact. energy: -1.444 local terms energy: -244.900163 where: bonds (distance) C4'-P energy: -52.146 bonds (distance) P-C4' energy: -50.677 flat angles C4'-P-C4' energy: -55.598 flat angles P-C4'-P energy: -35.424 tors. eta vs tors. theta energy: -51.055 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -851.523031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.523031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.323031 (E_RNA) where: Base-Base interactions energy: -484.697 where: short stacking energy: -195.272 Base-Backbone interact. energy: -2.451 local terms energy: -231.175124 where: bonds (distance) C4'-P energy: -55.229 bonds (distance) P-C4' energy: -40.885 flat angles C4'-P-C4' energy: -52.264 flat angles P-C4'-P energy: -33.809 tors. eta vs tors. theta energy: -48.988 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -797.266149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.266149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.066149 (E_RNA) where: Base-Base interactions energy: -442.893 where: short stacking energy: -179.475 Base-Backbone interact. energy: 4.867 local terms energy: -226.040954 where: bonds (distance) C4'-P energy: -43.686 bonds (distance) P-C4' energy: -52.214 flat angles C4'-P-C4' energy: -42.325 flat angles P-C4'-P energy: -40.039 tors. eta vs tors. theta energy: -47.777 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -790.947359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.947359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.347359 (E_RNA) where: Base-Base interactions energy: -427.820 where: short stacking energy: -168.672 Base-Backbone interact. energy: -2.405 local terms energy: -231.122670 where: bonds (distance) C4'-P energy: -48.886 bonds (distance) P-C4' energy: -50.149 flat angles C4'-P-C4' energy: -58.002 flat angles P-C4'-P energy: -23.990 tors. eta vs tors. theta energy: -50.095 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -752.372211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.372211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.172211 (E_RNA) where: Base-Base interactions energy: -407.001 where: short stacking energy: -176.492 Base-Backbone interact. energy: -1.123 local terms energy: -211.048459 where: bonds (distance) C4'-P energy: -52.891 bonds (distance) P-C4' energy: -51.324 flat angles C4'-P-C4' energy: -43.879 flat angles P-C4'-P energy: -22.311 tors. eta vs tors. theta energy: -40.643 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -1108.094296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.094296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.894296 (E_RNA) where: Base-Base interactions energy: -677.540 where: short stacking energy: -262.058 Base-Backbone interact. energy: -1.829 local terms energy: -295.526011 where: bonds (distance) C4'-P energy: -58.919 bonds (distance) P-C4' energy: -55.857 flat angles C4'-P-C4' energy: -68.277 flat angles P-C4'-P energy: -39.402 tors. eta vs tors. theta energy: -73.071 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -1058.506902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.506902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.706902 (E_RNA) where: Base-Base interactions energy: -649.499 where: short stacking energy: -272.347 Base-Backbone interact. energy: 1.061 local terms energy: -273.269367 where: bonds (distance) C4'-P energy: -48.392 bonds (distance) P-C4' energy: -52.459 flat angles C4'-P-C4' energy: -60.644 flat angles P-C4'-P energy: -38.027 tors. eta vs tors. theta energy: -73.748 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -969.735608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.735608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.935608 (E_RNA) where: Base-Base interactions energy: -567.845 where: short stacking energy: -240.031 Base-Backbone interact. energy: -1.212 local terms energy: -263.878216 where: bonds (distance) C4'-P energy: -52.461 bonds (distance) P-C4' energy: -54.249 flat angles C4'-P-C4' energy: -53.921 flat angles P-C4'-P energy: -38.998 tors. eta vs tors. theta energy: -64.250 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -910.589994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.589994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.789994 (E_RNA) where: Base-Base interactions energy: -497.502 where: short stacking energy: -227.874 Base-Backbone interact. energy: -1.167 local terms energy: -275.121543 where: bonds (distance) C4'-P energy: -51.525 bonds (distance) P-C4' energy: -49.539 flat angles C4'-P-C4' energy: -61.083 flat angles P-C4'-P energy: -41.253 tors. eta vs tors. theta energy: -71.722 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -892.658984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.658984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.658984 (E_RNA) where: Base-Base interactions energy: -513.459 where: short stacking energy: -226.119 Base-Backbone interact. energy: -1.788 local terms energy: -242.412193 where: bonds (distance) C4'-P energy: -37.579 bonds (distance) P-C4' energy: -55.243 flat angles C4'-P-C4' energy: -58.079 flat angles P-C4'-P energy: -31.211 tors. eta vs tors. theta energy: -60.300 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -921.880373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.880373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.480373 (E_RNA) where: Base-Base interactions energy: -536.801 where: short stacking energy: -227.499 Base-Backbone interact. energy: -0.139 local terms energy: -253.540650 where: bonds (distance) C4'-P energy: -46.033 bonds (distance) P-C4' energy: -57.997 flat angles C4'-P-C4' energy: -56.890 flat angles P-C4'-P energy: -28.828 tors. eta vs tors. theta energy: -63.792 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -836.121125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.121125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.321125 (E_RNA) where: Base-Base interactions energy: -468.580 where: short stacking energy: -212.827 Base-Backbone interact. energy: 2.511 local terms energy: -233.251951 where: bonds (distance) C4'-P energy: -52.251 bonds (distance) P-C4' energy: -46.341 flat angles C4'-P-C4' energy: -58.889 flat angles P-C4'-P energy: -28.065 tors. eta vs tors. theta energy: -47.706 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -850.058192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.058192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.058192 (E_RNA) where: Base-Base interactions energy: -471.031 where: short stacking energy: -196.086 Base-Backbone interact. energy: -1.291 local terms energy: -242.735531 where: bonds (distance) C4'-P energy: -47.883 bonds (distance) P-C4' energy: -49.446 flat angles C4'-P-C4' energy: -61.546 flat angles P-C4'-P energy: -26.952 tors. eta vs tors. theta energy: -56.909 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -752.767605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.767605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.767605 (E_RNA) where: Base-Base interactions energy: -394.561 where: short stacking energy: -164.327 Base-Backbone interact. energy: 5.290 local terms energy: -228.495962 where: bonds (distance) C4'-P energy: -45.167 bonds (distance) P-C4' energy: -57.527 flat angles C4'-P-C4' energy: -52.369 flat angles P-C4'-P energy: -35.501 tors. eta vs tors. theta energy: -37.932 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -734.515638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.515638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.115638 (E_RNA) where: Base-Base interactions energy: -399.794 where: short stacking energy: -162.898 Base-Backbone interact. energy: 5.372 local terms energy: -208.694185 where: bonds (distance) C4'-P energy: -44.196 bonds (distance) P-C4' energy: -50.967 flat angles C4'-P-C4' energy: -45.292 flat angles P-C4'-P energy: -25.594 tors. eta vs tors. theta energy: -42.646 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -1097.889188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.889188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.889188 (E_RNA) where: Base-Base interactions energy: -658.509 where: short stacking energy: -269.995 Base-Backbone interact. energy: -0.418 local terms energy: -303.961731 where: bonds (distance) C4'-P energy: -59.349 bonds (distance) P-C4' energy: -55.652 flat angles C4'-P-C4' energy: -65.602 flat angles P-C4'-P energy: -41.343 tors. eta vs tors. theta energy: -82.016 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -1033.845836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.845836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.845836 (E_RNA) where: Base-Base interactions energy: -607.121 where: short stacking energy: -266.572 Base-Backbone interact. energy: -1.148 local terms energy: -290.576610 where: bonds (distance) C4'-P energy: -54.416 bonds (distance) P-C4' energy: -56.525 flat angles C4'-P-C4' energy: -61.191 flat angles P-C4'-P energy: -37.332 tors. eta vs tors. theta energy: -81.112 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -1003.112198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.112198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.312198 (E_RNA) where: Base-Base interactions energy: -581.170 where: short stacking energy: -251.158 Base-Backbone interact. energy: -0.914 local terms energy: -284.227748 where: bonds (distance) C4'-P energy: -47.785 bonds (distance) P-C4' energy: -50.448 flat angles C4'-P-C4' energy: -61.671 flat angles P-C4'-P energy: -46.442 tors. eta vs tors. theta energy: -77.881 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -893.586526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.586526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.786526 (E_RNA) where: Base-Base interactions energy: -489.848 where: short stacking energy: -218.772 Base-Backbone interact. energy: 2.100 local terms energy: -269.038096 where: bonds (distance) C4'-P energy: -51.931 bonds (distance) P-C4' energy: -60.771 flat angles C4'-P-C4' energy: -51.479 flat angles P-C4'-P energy: -43.005 tors. eta vs tors. theta energy: -61.852 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -890.623584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.623584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.823584 (E_RNA) where: Base-Base interactions energy: -504.498 where: short stacking energy: -219.207 Base-Backbone interact. energy: 0.442 local terms energy: -249.767251 where: bonds (distance) C4'-P energy: -50.227 bonds (distance) P-C4' energy: -49.498 flat angles C4'-P-C4' energy: -52.485 flat angles P-C4'-P energy: -27.439 tors. eta vs tors. theta energy: -70.119 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -926.933914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.933914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.133914 (E_RNA) where: Base-Base interactions energy: -548.658 where: short stacking energy: -229.534 Base-Backbone interact. energy: -2.705 local terms energy: -247.771429 where: bonds (distance) C4'-P energy: -48.703 bonds (distance) P-C4' energy: -48.399 flat angles C4'-P-C4' energy: -51.462 flat angles P-C4'-P energy: -33.145 tors. eta vs tors. theta energy: -66.062 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -850.593598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.593598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.393598 (E_RNA) where: Base-Base interactions energy: -466.586 where: short stacking energy: -214.067 Base-Backbone interact. energy: -0.268 local terms energy: -250.539620 where: bonds (distance) C4'-P energy: -54.719 bonds (distance) P-C4' energy: -48.147 flat angles C4'-P-C4' energy: -54.109 flat angles P-C4'-P energy: -41.212 tors. eta vs tors. theta energy: -52.354 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -827.668250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.668250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.668250 (E_RNA) where: Base-Base interactions energy: -462.928 where: short stacking energy: -193.430 Base-Backbone interact. energy: -0.351 local terms energy: -229.389785 where: bonds (distance) C4'-P energy: -41.298 bonds (distance) P-C4' energy: -46.740 flat angles C4'-P-C4' energy: -48.703 flat angles P-C4'-P energy: -33.741 tors. eta vs tors. theta energy: -58.907 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -749.261710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.261710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.261710 (E_RNA) where: Base-Base interactions energy: -402.148 where: short stacking energy: -166.164 Base-Backbone interact. energy: -1.163 local terms energy: -210.950805 where: bonds (distance) C4'-P energy: -39.878 bonds (distance) P-C4' energy: -44.753 flat angles C4'-P-C4' energy: -52.300 flat angles P-C4'-P energy: -34.048 tors. eta vs tors. theta energy: -39.972 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -766.980684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.980684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.980684 (E_RNA) where: Base-Base interactions energy: -429.854 where: short stacking energy: -177.731 Base-Backbone interact. energy: -1.197 local terms energy: -200.929835 where: bonds (distance) C4'-P energy: -46.326 bonds (distance) P-C4' energy: -36.981 flat angles C4'-P-C4' energy: -50.372 flat angles P-C4'-P energy: -26.624 tors. eta vs tors. theta energy: -40.628 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -1098.308432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.308432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.308432 (E_RNA) where: Base-Base interactions energy: -652.145 where: short stacking energy: -259.349 Base-Backbone interact. energy: 0.147 local terms energy: -311.310360 where: bonds (distance) C4'-P energy: -57.582 bonds (distance) P-C4' energy: -56.648 flat angles C4'-P-C4' energy: -64.592 flat angles P-C4'-P energy: -49.653 tors. eta vs tors. theta energy: -82.836 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -1045.731591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.731591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.731591 (E_RNA) where: Base-Base interactions energy: -615.125 where: short stacking energy: -263.603 Base-Backbone interact. energy: 2.542 local terms energy: -298.148256 where: bonds (distance) C4'-P energy: -55.158 bonds (distance) P-C4' energy: -58.859 flat angles C4'-P-C4' energy: -56.876 flat angles P-C4'-P energy: -46.767 tors. eta vs tors. theta energy: -80.487 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -995.839962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.839962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.039962 (E_RNA) where: Base-Base interactions energy: -586.498 where: short stacking energy: -244.711 Base-Backbone interact. energy: -1.485 local terms energy: -271.057037 where: bonds (distance) C4'-P energy: -47.488 bonds (distance) P-C4' energy: -50.635 flat angles C4'-P-C4' energy: -64.349 flat angles P-C4'-P energy: -41.000 tors. eta vs tors. theta energy: -67.585 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -898.282028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.282028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.482028 (E_RNA) where: Base-Base interactions energy: -502.733 where: short stacking energy: -219.388 Base-Backbone interact. energy: -0.881 local terms energy: -257.868243 where: bonds (distance) C4'-P energy: -45.495 bonds (distance) P-C4' energy: -55.924 flat angles C4'-P-C4' energy: -49.711 flat angles P-C4'-P energy: -38.125 tors. eta vs tors. theta energy: -68.613 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -925.407028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.407028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.607028 (E_RNA) where: Base-Base interactions energy: -536.867 where: short stacking energy: -216.472 Base-Backbone interact. energy: 1.839 local terms energy: -262.579358 where: bonds (distance) C4'-P energy: -49.291 bonds (distance) P-C4' energy: -53.262 flat angles C4'-P-C4' energy: -51.946 flat angles P-C4'-P energy: -43.774 tors. eta vs tors. theta energy: -64.307 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -868.243969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.243969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.443969 (E_RNA) where: Base-Base interactions energy: -488.285 where: short stacking energy: -212.959 Base-Backbone interact. energy: -0.294 local terms energy: -242.864159 where: bonds (distance) C4'-P energy: -53.189 bonds (distance) P-C4' energy: -49.381 flat angles C4'-P-C4' energy: -47.988 flat angles P-C4'-P energy: -29.665 tors. eta vs tors. theta energy: -62.642 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -822.172310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.172310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.972310 (E_RNA) where: Base-Base interactions energy: -466.540 where: short stacking energy: -187.781 Base-Backbone interact. energy: 1.396 local terms energy: -223.828381 where: bonds (distance) C4'-P energy: -43.703 bonds (distance) P-C4' energy: -43.732 flat angles C4'-P-C4' energy: -47.826 flat angles P-C4'-P energy: -28.023 tors. eta vs tors. theta energy: -60.544 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -792.106193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.106193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.106193 (E_RNA) where: Base-Base interactions energy: -428.167 where: short stacking energy: -174.403 Base-Backbone interact. energy: 0.426 local terms energy: -229.364901 where: bonds (distance) C4'-P energy: -56.679 bonds (distance) P-C4' energy: -52.376 flat angles C4'-P-C4' energy: -54.573 flat angles P-C4'-P energy: -23.598 tors. eta vs tors. theta energy: -42.138 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -781.016630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.016630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.616630 (E_RNA) where: Base-Base interactions energy: -433.691 where: short stacking energy: -182.888 Base-Backbone interact. energy: -0.464 local terms energy: -215.461281 where: bonds (distance) C4'-P energy: -49.727 bonds (distance) P-C4' energy: -48.456 flat angles C4'-P-C4' energy: -55.749 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -39.996 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -725.536020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.536020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.536020 (E_RNA) where: Base-Base interactions energy: -385.367 where: short stacking energy: -152.376 Base-Backbone interact. energy: -0.737 local terms energy: -204.431474 where: bonds (distance) C4'-P energy: -48.857 bonds (distance) P-C4' energy: -41.695 flat angles C4'-P-C4' energy: -60.660 flat angles P-C4'-P energy: -22.850 tors. eta vs tors. theta energy: -30.369 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -1089.089218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.089218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.889218 (E_RNA) where: Base-Base interactions energy: -667.883 where: short stacking energy: -259.879 Base-Backbone interact. energy: -1.657 local terms energy: -286.348895 where: bonds (distance) C4'-P energy: -49.857 bonds (distance) P-C4' energy: -54.777 flat angles C4'-P-C4' energy: -60.534 flat angles P-C4'-P energy: -41.455 tors. eta vs tors. theta energy: -79.726 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -1069.873744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.873744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.473744 (E_RNA) where: Base-Base interactions energy: -646.491 where: short stacking energy: -280.341 Base-Backbone interact. energy: 6.891 local terms energy: -298.873077 where: bonds (distance) C4'-P energy: -49.871 bonds (distance) P-C4' energy: -59.732 flat angles C4'-P-C4' energy: -67.306 flat angles P-C4'-P energy: -42.145 tors. eta vs tors. theta energy: -79.819 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -980.010767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.010767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.010767 (E_RNA) where: Base-Base interactions energy: -576.575 where: short stacking energy: -237.817 Base-Backbone interact. energy: -0.526 local terms energy: -267.910724 where: bonds (distance) C4'-P energy: -51.472 bonds (distance) P-C4' energy: -52.959 flat angles C4'-P-C4' energy: -59.692 flat angles P-C4'-P energy: -40.815 tors. eta vs tors. theta energy: -62.972 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -1002.064403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.064403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.064403 (E_RNA) where: Base-Base interactions energy: -588.487 where: short stacking energy: -251.418 Base-Backbone interact. energy: -0.489 local terms energy: -278.088057 where: bonds (distance) C4'-P energy: -50.917 bonds (distance) P-C4' energy: -55.323 flat angles C4'-P-C4' energy: -60.064 flat angles P-C4'-P energy: -42.418 tors. eta vs tors. theta energy: -69.366 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -885.762431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.762431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.962431 (E_RNA) where: Base-Base interactions energy: -490.444 where: short stacking energy: -214.701 Base-Backbone interact. energy: 0.340 local terms energy: -258.858489 where: bonds (distance) C4'-P energy: -53.906 bonds (distance) P-C4' energy: -52.789 flat angles C4'-P-C4' energy: -63.761 flat angles P-C4'-P energy: -36.364 tors. eta vs tors. theta energy: -52.039 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -864.399847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.399847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.399847 (E_RNA) where: Base-Base interactions energy: -470.302 where: short stacking energy: -210.750 Base-Backbone interact. energy: -0.317 local terms energy: -258.781035 where: bonds (distance) C4'-P energy: -60.594 bonds (distance) P-C4' energy: -53.705 flat angles C4'-P-C4' energy: -47.872 flat angles P-C4'-P energy: -38.918 tors. eta vs tors. theta energy: -57.692 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -834.824851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.824851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.024851 (E_RNA) where: Base-Base interactions energy: -467.791 where: short stacking energy: -204.372 Base-Backbone interact. energy: 1.775 local terms energy: -232.008458 where: bonds (distance) C4'-P energy: -53.531 bonds (distance) P-C4' energy: -35.045 flat angles C4'-P-C4' energy: -59.045 flat angles P-C4'-P energy: -39.223 tors. eta vs tors. theta energy: -45.164 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -798.256280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.256280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.056280 (E_RNA) where: Base-Base interactions energy: -436.458 where: short stacking energy: -186.647 Base-Backbone interact. energy: -2.093 local terms energy: -226.505275 where: bonds (distance) C4'-P energy: -40.474 bonds (distance) P-C4' energy: -52.224 flat angles C4'-P-C4' energy: -60.527 flat angles P-C4'-P energy: -30.322 tors. eta vs tors. theta energy: -42.957 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -769.272214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.272214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.872214 (E_RNA) where: Base-Base interactions energy: -404.180 where: short stacking energy: -167.472 Base-Backbone interact. energy: 0.011 local terms energy: -233.703076 where: bonds (distance) C4'-P energy: -52.459 bonds (distance) P-C4' energy: -50.369 flat angles C4'-P-C4' energy: -48.463 flat angles P-C4'-P energy: -36.134 tors. eta vs tors. theta energy: -46.278 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -733.992634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.992634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.592634 (E_RNA) where: Base-Base interactions energy: -395.080 where: short stacking energy: -168.941 Base-Backbone interact. energy: 3.429 local terms energy: -210.941575 where: bonds (distance) C4'-P energy: -41.519 bonds (distance) P-C4' energy: -54.204 flat angles C4'-P-C4' energy: -52.100 flat angles P-C4'-P energy: -24.658 tors. eta vs tors. theta energy: -38.460 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -1101.710271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.710271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.710271 (E_RNA) where: Base-Base interactions energy: -668.409 where: short stacking energy: -271.320 Base-Backbone interact. energy: -0.362 local terms energy: -297.939143 where: bonds (distance) C4'-P energy: -51.442 bonds (distance) P-C4' energy: -62.354 flat angles C4'-P-C4' energy: -65.021 flat angles P-C4'-P energy: -44.875 tors. eta vs tors. theta energy: -74.247 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -1053.344865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.344865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.344865 (E_RNA) where: Base-Base interactions energy: -613.134 where: short stacking energy: -269.979 Base-Backbone interact. energy: 0.812 local terms energy: -306.023289 where: bonds (distance) C4'-P energy: -52.166 bonds (distance) P-C4' energy: -58.011 flat angles C4'-P-C4' energy: -69.199 flat angles P-C4'-P energy: -41.113 tors. eta vs tors. theta energy: -85.534 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -984.992898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.992898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.192898 (E_RNA) where: Base-Base interactions energy: -563.972 where: short stacking energy: -240.651 Base-Backbone interact. energy: -1.345 local terms energy: -282.875960 where: bonds (distance) C4'-P energy: -55.156 bonds (distance) P-C4' energy: -51.204 flat angles C4'-P-C4' energy: -62.782 flat angles P-C4'-P energy: -37.641 tors. eta vs tors. theta energy: -76.093 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -980.871775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.871775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.071775 (E_RNA) where: Base-Base interactions energy: -575.916 where: short stacking energy: -248.700 Base-Backbone interact. energy: -0.881 local terms energy: -267.275005 where: bonds (distance) C4'-P energy: -60.020 bonds (distance) P-C4' energy: -53.312 flat angles C4'-P-C4' energy: -47.660 flat angles P-C4'-P energy: -37.052 tors. eta vs tors. theta energy: -69.232 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -889.275980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.275980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.075980 (E_RNA) where: Base-Base interactions energy: -491.874 where: short stacking energy: -213.585 Base-Backbone interact. energy: -0.355 local terms energy: -263.846834 where: bonds (distance) C4'-P energy: -52.428 bonds (distance) P-C4' energy: -55.225 flat angles C4'-P-C4' energy: -56.013 flat angles P-C4'-P energy: -40.601 tors. eta vs tors. theta energy: -59.580 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -845.828054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.828054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.828054 (E_RNA) where: Base-Base interactions energy: -489.825 where: short stacking energy: -204.747 Base-Backbone interact. energy: -0.612 local terms energy: -220.390276 where: bonds (distance) C4'-P energy: -30.285 bonds (distance) P-C4' energy: -49.966 flat angles C4'-P-C4' energy: -54.069 flat angles P-C4'-P energy: -40.976 tors. eta vs tors. theta energy: -45.094 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -822.703285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.703285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.903285 (E_RNA) where: Base-Base interactions energy: -450.888 where: short stacking energy: -205.269 Base-Backbone interact. energy: -1.113 local terms energy: -242.901674 where: bonds (distance) C4'-P energy: -49.843 bonds (distance) P-C4' energy: -47.858 flat angles C4'-P-C4' energy: -50.203 flat angles P-C4'-P energy: -39.139 tors. eta vs tors. theta energy: -55.858 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -767.424532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.424532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.024532 (E_RNA) where: Base-Base interactions energy: -429.357 where: short stacking energy: -205.443 Base-Backbone interact. energy: -1.263 local terms energy: -205.404954 where: bonds (distance) C4'-P energy: -43.451 bonds (distance) P-C4' energy: -40.092 flat angles C4'-P-C4' energy: -46.195 flat angles P-C4'-P energy: -29.933 tors. eta vs tors. theta energy: -45.735 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -767.643390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.643390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.843390 (E_RNA) where: Base-Base interactions energy: -413.130 where: short stacking energy: -156.394 Base-Backbone interact. energy: 2.649 local terms energy: -220.362833 where: bonds (distance) C4'-P energy: -43.410 bonds (distance) P-C4' energy: -42.895 flat angles C4'-P-C4' energy: -53.637 flat angles P-C4'-P energy: -43.237 tors. eta vs tors. theta energy: -37.183 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -768.354068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.354068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.154068 (E_RNA) where: Base-Base interactions energy: -438.354 where: short stacking energy: -189.413 Base-Backbone interact. energy: -0.247 local terms energy: -196.553212 where: bonds (distance) C4'-P energy: -44.837 bonds (distance) P-C4' energy: -38.757 flat angles C4'-P-C4' energy: -45.914 flat angles P-C4'-P energy: -26.663 tors. eta vs tors. theta energy: -40.383 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -1093.713410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.713410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.913410 (E_RNA) where: Base-Base interactions energy: -656.836 where: short stacking energy: -265.767 Base-Backbone interact. energy: 3.116 local terms energy: -303.193991 where: bonds (distance) C4'-P energy: -53.502 bonds (distance) P-C4' energy: -59.810 flat angles C4'-P-C4' energy: -61.384 flat angles P-C4'-P energy: -45.621 tors. eta vs tors. theta energy: -82.877 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -997.029504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.029504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.029504 (E_RNA) where: Base-Base interactions energy: -584.941 where: short stacking energy: -251.893 Base-Backbone interact. energy: 0.107 local terms energy: -277.195581 where: bonds (distance) C4'-P energy: -51.650 bonds (distance) P-C4' energy: -51.693 flat angles C4'-P-C4' energy: -61.675 flat angles P-C4'-P energy: -39.455 tors. eta vs tors. theta energy: -72.723 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -1007.663980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.663980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.863980 (E_RNA) where: Base-Base interactions energy: -596.756 where: short stacking energy: -243.711 Base-Backbone interact. energy: -0.145 local terms energy: -273.962866 where: bonds (distance) C4'-P energy: -51.359 bonds (distance) P-C4' energy: -59.562 flat angles C4'-P-C4' energy: -61.978 flat angles P-C4'-P energy: -31.126 tors. eta vs tors. theta energy: -69.938 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -970.799049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.799049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.999049 (E_RNA) where: Base-Base interactions energy: -579.780 where: short stacking energy: -266.419 Base-Backbone interact. energy: -0.901 local terms energy: -262.317868 where: bonds (distance) C4'-P energy: -48.476 bonds (distance) P-C4' energy: -40.956 flat angles C4'-P-C4' energy: -60.721 flat angles P-C4'-P energy: -36.050 tors. eta vs tors. theta energy: -76.115 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -895.869737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.869737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.669737 (E_RNA) where: Base-Base interactions energy: -496.598 where: short stacking energy: -235.402 Base-Backbone interact. energy: -1.365 local terms energy: -264.707251 where: bonds (distance) C4'-P energy: -51.791 bonds (distance) P-C4' energy: -47.836 flat angles C4'-P-C4' energy: -46.780 flat angles P-C4'-P energy: -43.916 tors. eta vs tors. theta energy: -74.385 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -860.850237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.850237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.050237 (E_RNA) where: Base-Base interactions energy: -487.404 where: short stacking energy: -196.646 Base-Backbone interact. energy: -0.981 local terms energy: -235.664906 where: bonds (distance) C4'-P energy: -40.602 bonds (distance) P-C4' energy: -44.779 flat angles C4'-P-C4' energy: -58.628 flat angles P-C4'-P energy: -43.636 tors. eta vs tors. theta energy: -48.020 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -820.271189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.271189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.671189 (E_RNA) where: Base-Base interactions energy: -450.215 where: short stacking energy: -193.054 Base-Backbone interact. energy: -0.819 local terms energy: -239.637154 where: bonds (distance) C4'-P energy: -54.382 bonds (distance) P-C4' energy: -53.063 flat angles C4'-P-C4' energy: -49.206 flat angles P-C4'-P energy: -34.137 tors. eta vs tors. theta energy: -48.848 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -788.344599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.344599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.144599 (E_RNA) where: Base-Base interactions energy: -435.828 where: short stacking energy: -176.483 Base-Backbone interact. energy: 0.102 local terms energy: -228.418451 where: bonds (distance) C4'-P energy: -41.091 bonds (distance) P-C4' energy: -48.062 flat angles C4'-P-C4' energy: -58.859 flat angles P-C4'-P energy: -31.174 tors. eta vs tors. theta energy: -49.233 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -746.673690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.673690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.873690 (E_RNA) where: Base-Base interactions energy: -399.340 where: short stacking energy: -154.373 Base-Backbone interact. energy: -1.046 local terms energy: -218.487832 where: bonds (distance) C4'-P energy: -45.525 bonds (distance) P-C4' energy: -52.785 flat angles C4'-P-C4' energy: -55.638 flat angles P-C4'-P energy: -26.014 tors. eta vs tors. theta energy: -38.526 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -756.120026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.120026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.920026 (E_RNA) where: Base-Base interactions energy: -411.443 where: short stacking energy: -170.632 Base-Backbone interact. energy: -0.802 local terms energy: -210.675698 where: bonds (distance) C4'-P energy: -48.985 bonds (distance) P-C4' energy: -41.935 flat angles C4'-P-C4' energy: -51.220 flat angles P-C4'-P energy: -32.325 tors. eta vs tors. theta energy: -36.211 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -1090.991817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.991817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.191817 (E_RNA) where: Base-Base interactions energy: -645.508 where: short stacking energy: -280.658 Base-Backbone interact. energy: 0.563 local terms energy: -309.246803 where: bonds (distance) C4'-P energy: -58.420 bonds (distance) P-C4' energy: -60.108 flat angles C4'-P-C4' energy: -65.142 flat angles P-C4'-P energy: -45.007 tors. eta vs tors. theta energy: -80.570 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -1008.273198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.273198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.473198 (E_RNA) where: Base-Base interactions energy: -586.029 where: short stacking energy: -256.350 Base-Backbone interact. energy: 0.206 local terms energy: -285.650498 where: bonds (distance) C4'-P energy: -51.983 bonds (distance) P-C4' energy: -57.261 flat angles C4'-P-C4' energy: -64.990 flat angles P-C4'-P energy: -44.265 tors. eta vs tors. theta energy: -67.152 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -1004.061552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.061552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.061552 (E_RNA) where: Base-Base interactions energy: -582.834 where: short stacking energy: -244.930 Base-Backbone interact. energy: -1.784 local terms energy: -284.443100 where: bonds (distance) C4'-P energy: -53.339 bonds (distance) P-C4' energy: -57.749 flat angles C4'-P-C4' energy: -58.137 flat angles P-C4'-P energy: -39.699 tors. eta vs tors. theta energy: -75.520 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -967.730159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.730159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.530159 (E_RNA) where: Base-Base interactions energy: -566.456 where: short stacking energy: -248.572 Base-Backbone interact. energy: -2.429 local terms energy: -265.645804 where: bonds (distance) C4'-P energy: -51.623 bonds (distance) P-C4' energy: -50.931 flat angles C4'-P-C4' energy: -63.698 flat angles P-C4'-P energy: -32.035 tors. eta vs tors. theta energy: -67.359 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -898.327152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.327152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.527152 (E_RNA) where: Base-Base interactions energy: -512.042 where: short stacking energy: -232.374 Base-Backbone interact. energy: 0.988 local terms energy: -259.472857 where: bonds (distance) C4'-P energy: -54.933 bonds (distance) P-C4' energy: -50.220 flat angles C4'-P-C4' energy: -53.122 flat angles P-C4'-P energy: -41.115 tors. eta vs tors. theta energy: -60.083 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -860.993959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.993959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.993959 (E_RNA) where: Base-Base interactions energy: -482.082 where: short stacking energy: -217.394 Base-Backbone interact. energy: -0.339 local terms energy: -243.572719 where: bonds (distance) C4'-P energy: -50.027 bonds (distance) P-C4' energy: -49.481 flat angles C4'-P-C4' energy: -46.281 flat angles P-C4'-P energy: -30.906 tors. eta vs tors. theta energy: -66.878 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -840.329276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.329276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.529276 (E_RNA) where: Base-Base interactions energy: -460.418 where: short stacking energy: -203.543 Base-Backbone interact. energy: -0.553 local terms energy: -242.558516 where: bonds (distance) C4'-P energy: -49.623 bonds (distance) P-C4' energy: -44.807 flat angles C4'-P-C4' energy: -61.335 flat angles P-C4'-P energy: -33.872 tors. eta vs tors. theta energy: -52.921 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -790.577674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.577674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.777674 (E_RNA) where: Base-Base interactions energy: -438.938 where: short stacking energy: -172.894 Base-Backbone interact. energy: -0.910 local terms energy: -213.930492 where: bonds (distance) C4'-P energy: -39.993 bonds (distance) P-C4' energy: -48.273 flat angles C4'-P-C4' energy: -48.179 flat angles P-C4'-P energy: -30.824 tors. eta vs tors. theta energy: -46.661 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -765.030516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.030516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.030516 (E_RNA) where: Base-Base interactions energy: -418.459 where: short stacking energy: -169.268 Base-Backbone interact. energy: 0.438 local terms energy: -212.009992 where: bonds (distance) C4'-P energy: -43.981 bonds (distance) P-C4' energy: -50.593 flat angles C4'-P-C4' energy: -35.380 flat angles P-C4'-P energy: -40.659 tors. eta vs tors. theta energy: -41.397 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -731.486730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.486730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.286730 (E_RNA) where: Base-Base interactions energy: -404.093 where: short stacking energy: -162.956 Base-Backbone interact. energy: 2.688 local terms energy: -196.882117 where: bonds (distance) C4'-P energy: -50.056 bonds (distance) P-C4' energy: -41.006 flat angles C4'-P-C4' energy: -46.852 flat angles P-C4'-P energy: -27.882 tors. eta vs tors. theta energy: -31.086 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -1107.360583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.360583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.360583 (E_RNA) where: Base-Base interactions energy: -667.079 where: short stacking energy: -265.443 Base-Backbone interact. energy: -0.399 local terms energy: -304.881829 where: bonds (distance) C4'-P energy: -52.760 bonds (distance) P-C4' energy: -55.176 flat angles C4'-P-C4' energy: -66.392 flat angles P-C4'-P energy: -46.951 tors. eta vs tors. theta energy: -83.603 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -1030.059337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.059337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.059337 (E_RNA) where: Base-Base interactions energy: -610.556 where: short stacking energy: -261.373 Base-Backbone interact. energy: -2.654 local terms energy: -281.848711 where: bonds (distance) C4'-P energy: -54.365 bonds (distance) P-C4' energy: -47.834 flat angles C4'-P-C4' energy: -55.703 flat angles P-C4'-P energy: -45.729 tors. eta vs tors. theta energy: -78.216 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -952.192397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.192397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.392397 (E_RNA) where: Base-Base interactions energy: -552.102 where: short stacking energy: -237.602 Base-Backbone interact. energy: -1.107 local terms energy: -262.184155 where: bonds (distance) C4'-P energy: -53.021 bonds (distance) P-C4' energy: -51.968 flat angles C4'-P-C4' energy: -53.526 flat angles P-C4'-P energy: -44.164 tors. eta vs tors. theta energy: -59.505 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -960.064520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.064520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.464520 (E_RNA) where: Base-Base interactions energy: -562.666 where: short stacking energy: -244.850 Base-Backbone interact. energy: -2.011 local terms energy: -265.787761 where: bonds (distance) C4'-P energy: -51.505 bonds (distance) P-C4' energy: -48.546 flat angles C4'-P-C4' energy: -61.543 flat angles P-C4'-P energy: -30.141 tors. eta vs tors. theta energy: -74.053 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -892.111477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.111477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.311477 (E_RNA) where: Base-Base interactions energy: -498.193 where: short stacking energy: -214.861 Base-Backbone interact. energy: -1.571 local terms energy: -255.546610 where: bonds (distance) C4'-P energy: -51.521 bonds (distance) P-C4' energy: -38.686 flat angles C4'-P-C4' energy: -58.899 flat angles P-C4'-P energy: -43.333 tors. eta vs tors. theta energy: -63.108 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -841.773536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.773536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.573536 (E_RNA) where: Base-Base interactions energy: -482.003 where: short stacking energy: -205.790 Base-Backbone interact. energy: -0.964 local terms energy: -225.606049 where: bonds (distance) C4'-P energy: -46.001 bonds (distance) P-C4' energy: -38.158 flat angles C4'-P-C4' energy: -56.365 flat angles P-C4'-P energy: -23.313 tors. eta vs tors. theta energy: -61.770 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -861.542426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.542426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.542426 (E_RNA) where: Base-Base interactions energy: -494.859 where: short stacking energy: -209.971 Base-Backbone interact. energy: -0.482 local terms energy: -231.201007 where: bonds (distance) C4'-P energy: -51.117 bonds (distance) P-C4' energy: -47.257 flat angles C4'-P-C4' energy: -45.674 flat angles P-C4'-P energy: -26.404 tors. eta vs tors. theta energy: -60.750 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -759.843783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.843783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.043783 (E_RNA) where: Base-Base interactions energy: -423.797 where: short stacking energy: -184.077 Base-Backbone interact. energy: -0.494 local terms energy: -198.753492 where: bonds (distance) C4'-P energy: -48.611 bonds (distance) P-C4' energy: -31.451 flat angles C4'-P-C4' energy: -48.376 flat angles P-C4'-P energy: -20.292 tors. eta vs tors. theta energy: -50.024 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -746.219812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.219812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.819812 (E_RNA) where: Base-Base interactions energy: -406.696 where: short stacking energy: -168.653 Base-Backbone interact. energy: 2.720 local terms energy: -210.843755 where: bonds (distance) C4'-P energy: -41.792 bonds (distance) P-C4' energy: -34.822 flat angles C4'-P-C4' energy: -60.059 flat angles P-C4'-P energy: -35.858 tors. eta vs tors. theta energy: -38.314 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -743.962621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.962621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.162621 (E_RNA) where: Base-Base interactions energy: -413.199 where: short stacking energy: -158.439 Base-Backbone interact. energy: 1.413 local terms energy: -204.376631 where: bonds (distance) C4'-P energy: -43.296 bonds (distance) P-C4' energy: -54.981 flat angles C4'-P-C4' energy: -42.266 flat angles P-C4'-P energy: -27.553 tors. eta vs tors. theta energy: -36.281 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -1099.559631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.559631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.359631 (E_RNA) where: Base-Base interactions energy: -664.751 where: short stacking energy: -273.621 Base-Backbone interact. energy: -0.579 local terms energy: -301.029994 where: bonds (distance) C4'-P energy: -56.123 bonds (distance) P-C4' energy: -59.244 flat angles C4'-P-C4' energy: -63.876 flat angles P-C4'-P energy: -40.717 tors. eta vs tors. theta energy: -81.070 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -1043.769520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.769520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.569520 (E_RNA) where: Base-Base interactions energy: -604.395 where: short stacking energy: -255.420 Base-Backbone interact. energy: -1.345 local terms energy: -304.829440 where: bonds (distance) C4'-P energy: -59.184 bonds (distance) P-C4' energy: -51.949 flat angles C4'-P-C4' energy: -69.042 flat angles P-C4'-P energy: -49.886 tors. eta vs tors. theta energy: -74.768 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -995.156778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.156778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.956778 (E_RNA) where: Base-Base interactions energy: -599.226 where: short stacking energy: -254.743 Base-Backbone interact. energy: -0.821 local terms energy: -261.909350 where: bonds (distance) C4'-P energy: -44.932 bonds (distance) P-C4' energy: -54.197 flat angles C4'-P-C4' energy: -56.966 flat angles P-C4'-P energy: -29.815 tors. eta vs tors. theta energy: -75.999 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -942.169183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.169183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.169183 (E_RNA) where: Base-Base interactions energy: -537.774 where: short stacking energy: -234.404 Base-Backbone interact. energy: -0.578 local terms energy: -268.817138 where: bonds (distance) C4'-P energy: -49.623 bonds (distance) P-C4' energy: -61.778 flat angles C4'-P-C4' energy: -53.820 flat angles P-C4'-P energy: -37.327 tors. eta vs tors. theta energy: -66.269 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -907.770799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.770799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.770799 (E_RNA) where: Base-Base interactions energy: -513.136 where: short stacking energy: -225.215 Base-Backbone interact. energy: -0.723 local terms energy: -258.911005 where: bonds (distance) C4'-P energy: -46.423 bonds (distance) P-C4' energy: -57.335 flat angles C4'-P-C4' energy: -56.162 flat angles P-C4'-P energy: -29.996 tors. eta vs tors. theta energy: -68.995 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -860.022809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.022809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.822809 (E_RNA) where: Base-Base interactions energy: -491.539 where: short stacking energy: -219.581 Base-Backbone interact. energy: -0.273 local terms energy: -235.010375 where: bonds (distance) C4'-P energy: -35.148 bonds (distance) P-C4' energy: -42.197 flat angles C4'-P-C4' energy: -59.870 flat angles P-C4'-P energy: -42.019 tors. eta vs tors. theta energy: -55.776 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -851.961445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.961445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.561445 (E_RNA) where: Base-Base interactions energy: -483.204 where: short stacking energy: -223.974 Base-Backbone interact. energy: -0.944 local terms energy: -236.413552 where: bonds (distance) C4'-P energy: -46.583 bonds (distance) P-C4' energy: -46.420 flat angles C4'-P-C4' energy: -54.310 flat angles P-C4'-P energy: -26.145 tors. eta vs tors. theta energy: -62.956 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -775.232244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.232244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.632244 (E_RNA) where: Base-Base interactions energy: -424.598 where: short stacking energy: -193.797 Base-Backbone interact. energy: -1.382 local terms energy: -219.652430 where: bonds (distance) C4'-P energy: -43.091 bonds (distance) P-C4' energy: -42.345 flat angles C4'-P-C4' energy: -48.246 flat angles P-C4'-P energy: -35.602 tors. eta vs tors. theta energy: -50.369 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -746.319379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.319379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.719379 (E_RNA) where: Base-Base interactions energy: -411.733 where: short stacking energy: -158.624 Base-Backbone interact. energy: 2.822 local terms energy: -207.807895 where: bonds (distance) C4'-P energy: -35.955 bonds (distance) P-C4' energy: -49.991 flat angles C4'-P-C4' energy: -50.082 flat angles P-C4'-P energy: -37.620 tors. eta vs tors. theta energy: -34.159 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -743.397333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.397333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.397333 (E_RNA) where: Base-Base interactions energy: -419.407 where: short stacking energy: -167.481 Base-Backbone interact. energy: -0.896 local terms energy: -188.094847 where: bonds (distance) C4'-P energy: -42.675 bonds (distance) P-C4' energy: -48.734 flat angles C4'-P-C4' energy: -43.478 flat angles P-C4'-P energy: -19.773 tors. eta vs tors. theta energy: -33.435 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -1096.037693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.037693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.037693 (E_RNA) where: Base-Base interactions energy: -680.854 where: short stacking energy: -246.820 Base-Backbone interact. energy: -0.744 local terms energy: -279.440168 where: bonds (distance) C4'-P energy: -55.413 bonds (distance) P-C4' energy: -51.700 flat angles C4'-P-C4' energy: -59.928 flat angles P-C4'-P energy: -39.464 tors. eta vs tors. theta energy: -72.935 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -1023.431765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.431765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.431765 (E_RNA) where: Base-Base interactions energy: -608.175 where: short stacking energy: -267.429 Base-Backbone interact. energy: -0.726 local terms energy: -279.529961 where: bonds (distance) C4'-P energy: -49.305 bonds (distance) P-C4' energy: -48.731 flat angles C4'-P-C4' energy: -63.693 flat angles P-C4'-P energy: -41.368 tors. eta vs tors. theta energy: -76.433 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -995.604733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.604733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.604733 (E_RNA) where: Base-Base interactions energy: -573.823 where: short stacking energy: -249.930 Base-Backbone interact. energy: -2.738 local terms energy: -284.043434 where: bonds (distance) C4'-P energy: -51.958 bonds (distance) P-C4' energy: -51.377 flat angles C4'-P-C4' energy: -64.543 flat angles P-C4'-P energy: -34.781 tors. eta vs tors. theta energy: -81.385 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -968.264522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.264522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.064522 (E_RNA) where: Base-Base interactions energy: -564.921 where: short stacking energy: -243.855 Base-Backbone interact. energy: -0.600 local terms energy: -269.543858 where: bonds (distance) C4'-P energy: -51.726 bonds (distance) P-C4' energy: -51.951 flat angles C4'-P-C4' energy: -62.575 flat angles P-C4'-P energy: -34.358 tors. eta vs tors. theta energy: -68.933 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -898.213230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.213230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.813230 (E_RNA) where: Base-Base interactions energy: -494.246 where: short stacking energy: -226.837 Base-Backbone interact. energy: 0.550 local terms energy: -273.116939 where: bonds (distance) C4'-P energy: -47.141 bonds (distance) P-C4' energy: -46.477 flat angles C4'-P-C4' energy: -66.378 flat angles P-C4'-P energy: -45.129 tors. eta vs tors. theta energy: -67.992 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -858.368609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.368609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.968609 (E_RNA) where: Base-Base interactions energy: -486.552 where: short stacking energy: -213.729 Base-Backbone interact. energy: 0.447 local terms energy: -240.863542 where: bonds (distance) C4'-P energy: -49.577 bonds (distance) P-C4' energy: -41.796 flat angles C4'-P-C4' energy: -55.897 flat angles P-C4'-P energy: -32.148 tors. eta vs tors. theta energy: -61.445 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -828.487428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.487428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.087428 (E_RNA) where: Base-Base interactions energy: -467.504 where: short stacking energy: -201.292 Base-Backbone interact. energy: 1.195 local terms energy: -230.778547 where: bonds (distance) C4'-P energy: -50.274 bonds (distance) P-C4' energy: -46.130 flat angles C4'-P-C4' energy: -51.600 flat angles P-C4'-P energy: -34.659 tors. eta vs tors. theta energy: -48.116 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -778.927950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.927950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.127950 (E_RNA) where: Base-Base interactions energy: -430.686 where: short stacking energy: -167.536 Base-Backbone interact. energy: -0.462 local terms energy: -210.980355 where: bonds (distance) C4'-P energy: -44.715 bonds (distance) P-C4' energy: -47.574 flat angles C4'-P-C4' energy: -48.933 flat angles P-C4'-P energy: -35.963 tors. eta vs tors. theta energy: -33.795 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -761.328154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.328154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.728154 (E_RNA) where: Base-Base interactions energy: -394.272 where: short stacking energy: -171.066 Base-Backbone interact. energy: -0.069 local terms energy: -237.387711 where: bonds (distance) C4'-P energy: -55.987 bonds (distance) P-C4' energy: -52.262 flat angles C4'-P-C4' energy: -46.280 flat angles P-C4'-P energy: -27.299 tors. eta vs tors. theta energy: -55.560 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -712.932611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.932611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.532611 (E_RNA) where: Base-Base interactions energy: -389.107 where: short stacking energy: -162.832 Base-Backbone interact. energy: -0.831 local terms energy: -200.595396 where: bonds (distance) C4'-P energy: -46.255 bonds (distance) P-C4' energy: -45.435 flat angles C4'-P-C4' energy: -33.375 flat angles P-C4'-P energy: -38.952 tors. eta vs tors. theta energy: -36.578 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: 1, replica: 5 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -1084.770549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.770549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.770549 (E_RNA) where: Base-Base interactions energy: -652.989 where: short stacking energy: -259.264 Base-Backbone interact. energy: -0.163 local terms energy: -296.618422 where: bonds (distance) C4'-P energy: -58.060 bonds (distance) P-C4' energy: -59.656 flat angles C4'-P-C4' energy: -61.706 flat angles P-C4'-P energy: -38.805 tors. eta vs tors. theta energy: -78.391 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -1030.143879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.143879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.743879 (E_RNA) where: Base-Base interactions energy: -614.422 where: short stacking energy: -242.288 Base-Backbone interact. energy: -1.946 local terms energy: -282.376304 where: bonds (distance) C4'-P energy: -51.956 bonds (distance) P-C4' energy: -60.120 flat angles C4'-P-C4' energy: -63.367 flat angles P-C4'-P energy: -40.169 tors. eta vs tors. theta energy: -66.763 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -1002.543563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.543563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.743563 (E_RNA) where: Base-Base interactions energy: -591.307 where: short stacking energy: -245.515 Base-Backbone interact. energy: -1.169 local terms energy: -273.267543 where: bonds (distance) C4'-P energy: -54.232 bonds (distance) P-C4' energy: -58.529 flat angles C4'-P-C4' energy: -52.662 flat angles P-C4'-P energy: -38.569 tors. eta vs tors. theta energy: -69.275 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -974.357214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.357214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.157214 (E_RNA) where: Base-Base interactions energy: -579.621 where: short stacking energy: -263.505 Base-Backbone interact. energy: 0.583 local terms energy: -262.118957 where: bonds (distance) C4'-P energy: -41.380 bonds (distance) P-C4' energy: -52.642 flat angles C4'-P-C4' energy: -64.077 flat angles P-C4'-P energy: -34.484 tors. eta vs tors. theta energy: -69.536 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -891.268335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.268335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.268335 (E_RNA) where: Base-Base interactions energy: -489.398 where: short stacking energy: -217.984 Base-Backbone interact. energy: -1.111 local terms energy: -265.758879 where: bonds (distance) C4'-P energy: -53.441 bonds (distance) P-C4' energy: -56.778 flat angles C4'-P-C4' energy: -57.767 flat angles P-C4'-P energy: -37.108 tors. eta vs tors. theta energy: -60.665 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -867.579301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.579301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.179301 (E_RNA) where: Base-Base interactions energy: -495.799 where: short stacking energy: -218.907 Base-Backbone interact. energy: 0.456 local terms energy: -240.835848 where: bonds (distance) C4'-P energy: -47.645 bonds (distance) P-C4' energy: -49.895 flat angles C4'-P-C4' energy: -56.524 flat angles P-C4'-P energy: -23.961 tors. eta vs tors. theta energy: -62.810 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -797.659239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.659239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.659239 (E_RNA) where: Base-Base interactions energy: -443.569 where: short stacking energy: -169.389 Base-Backbone interact. energy: 1.712 local terms energy: -220.802811 where: bonds (distance) C4'-P energy: -45.284 bonds (distance) P-C4' energy: -51.172 flat angles C4'-P-C4' energy: -50.298 flat angles P-C4'-P energy: -39.568 tors. eta vs tors. theta energy: -34.480 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -806.259587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.259587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.059587 (E_RNA) where: Base-Base interactions energy: -446.918 where: short stacking energy: -192.851 Base-Backbone interact. energy: -1.244 local terms energy: -224.897541 where: bonds (distance) C4'-P energy: -39.246 bonds (distance) P-C4' energy: -56.555 flat angles C4'-P-C4' energy: -55.977 flat angles P-C4'-P energy: -26.081 tors. eta vs tors. theta energy: -47.039 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -759.973942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.973942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.973942 (E_RNA) where: Base-Base interactions energy: -400.517 where: short stacking energy: -180.743 Base-Backbone interact. energy: -1.084 local terms energy: -223.372577 where: bonds (distance) C4'-P energy: -38.070 bonds (distance) P-C4' energy: -46.244 flat angles C4'-P-C4' energy: -57.577 flat angles P-C4'-P energy: -37.633 tors. eta vs tors. theta energy: -43.849 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -749.436587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.436587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.236587 (E_RNA) where: Base-Base interactions energy: -403.573 where: short stacking energy: -168.318 Base-Backbone interact. energy: -1.527 local terms energy: -211.135871 where: bonds (distance) C4'-P energy: -53.898 bonds (distance) P-C4' energy: -49.129 flat angles C4'-P-C4' energy: -47.521 flat angles P-C4'-P energy: -19.469 tors. eta vs tors. theta energy: -41.119 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -1113.304186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.304186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.504186 (E_RNA) where: Base-Base interactions energy: -686.211 where: short stacking energy: -270.286 Base-Backbone interact. energy: 0.686 local terms energy: -290.979001 where: bonds (distance) C4'-P energy: -51.296 bonds (distance) P-C4' energy: -57.477 flat angles C4'-P-C4' energy: -60.985 flat angles P-C4'-P energy: -42.451 tors. eta vs tors. theta energy: -78.771 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -1039.646664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.646664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.646664 (E_RNA) where: Base-Base interactions energy: -609.937 where: short stacking energy: -253.119 Base-Backbone interact. energy: 0.154 local terms energy: -294.863807 where: bonds (distance) C4'-P energy: -54.092 bonds (distance) P-C4' energy: -57.495 flat angles C4'-P-C4' energy: -65.387 flat angles P-C4'-P energy: -41.395 tors. eta vs tors. theta energy: -76.494 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -1022.730330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.730330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.930330 (E_RNA) where: Base-Base interactions energy: -617.233 where: short stacking energy: -260.069 Base-Backbone interact. energy: 1.718 local terms energy: -270.416031 where: bonds (distance) C4'-P energy: -40.343 bonds (distance) P-C4' energy: -61.818 flat angles C4'-P-C4' energy: -59.631 flat angles P-C4'-P energy: -36.869 tors. eta vs tors. theta energy: -71.756 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -965.768260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.768260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.968260 (E_RNA) where: Base-Base interactions energy: -548.736 where: short stacking energy: -248.129 Base-Backbone interact. energy: -0.817 local terms energy: -279.416110 where: bonds (distance) C4'-P energy: -48.397 bonds (distance) P-C4' energy: -56.836 flat angles C4'-P-C4' energy: -63.227 flat angles P-C4'-P energy: -32.917 tors. eta vs tors. theta energy: -78.039 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -899.454968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.454968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.254968 (E_RNA) where: Base-Base interactions energy: -524.920 where: short stacking energy: -216.649 Base-Backbone interact. energy: -1.000 local terms energy: -240.334748 where: bonds (distance) C4'-P energy: -43.057 bonds (distance) P-C4' energy: -49.248 flat angles C4'-P-C4' energy: -51.122 flat angles P-C4'-P energy: -31.946 tors. eta vs tors. theta energy: -64.962 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -848.494439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.494439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.494439 (E_RNA) where: Base-Base interactions energy: -460.788 where: short stacking energy: -205.804 Base-Backbone interact. energy: -1.019 local terms energy: -251.686638 where: bonds (distance) C4'-P energy: -54.081 bonds (distance) P-C4' energy: -51.838 flat angles C4'-P-C4' energy: -56.388 flat angles P-C4'-P energy: -38.716 tors. eta vs tors. theta energy: -50.664 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -833.906851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.906851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.506851 (E_RNA) where: Base-Base interactions energy: -457.355 where: short stacking energy: -200.868 Base-Backbone interact. energy: -0.443 local terms energy: -244.708928 where: bonds (distance) C4'-P energy: -49.771 bonds (distance) P-C4' energy: -52.057 flat angles C4'-P-C4' energy: -53.658 flat angles P-C4'-P energy: -40.165 tors. eta vs tors. theta energy: -49.058 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -762.338497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.338497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.138497 (E_RNA) where: Base-Base interactions energy: -405.678 where: short stacking energy: -171.206 Base-Backbone interact. energy: -0.656 local terms energy: -222.804971 where: bonds (distance) C4'-P energy: -36.696 bonds (distance) P-C4' energy: -54.251 flat angles C4'-P-C4' energy: -54.523 flat angles P-C4'-P energy: -34.056 tors. eta vs tors. theta energy: -43.278 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -796.008515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.008515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.608516 (E_RNA) where: Base-Base interactions energy: -447.363 where: short stacking energy: -195.386 Base-Backbone interact. energy: -1.202 local terms energy: -216.043764 where: bonds (distance) C4'-P energy: -42.761 bonds (distance) P-C4' energy: -47.141 flat angles C4'-P-C4' energy: -52.955 flat angles P-C4'-P energy: -31.137 tors. eta vs tors. theta energy: -42.049 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -739.058285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.058285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.058285 (E_RNA) where: Base-Base interactions energy: -389.647 where: short stacking energy: -154.822 Base-Backbone interact. energy: -0.784 local terms energy: -222.627386 where: bonds (distance) C4'-P energy: -46.965 bonds (distance) P-C4' energy: -42.378 flat angles C4'-P-C4' energy: -51.245 flat angles P-C4'-P energy: -44.711 tors. eta vs tors. theta energy: -37.329 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -1098.792594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.792594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.592594 (E_RNA) where: Base-Base interactions energy: -663.459 where: short stacking energy: -268.281 Base-Backbone interact. energy: -4.666 local terms energy: -297.467019 where: bonds (distance) C4'-P energy: -55.587 bonds (distance) P-C4' energy: -63.773 flat angles C4'-P-C4' energy: -62.026 flat angles P-C4'-P energy: -36.687 tors. eta vs tors. theta energy: -79.394 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -1024.712013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.712013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.712013 (E_RNA) where: Base-Base interactions energy: -589.966 where: short stacking energy: -250.969 Base-Backbone interact. energy: 0.982 local terms energy: -300.727695 where: bonds (distance) C4'-P energy: -62.219 bonds (distance) P-C4' energy: -49.568 flat angles C4'-P-C4' energy: -63.400 flat angles P-C4'-P energy: -45.636 tors. eta vs tors. theta energy: -79.905 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -989.884475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.884475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.884475 (E_RNA) where: Base-Base interactions energy: -570.508 where: short stacking energy: -257.682 Base-Backbone interact. energy: -0.594 local terms energy: -283.782600 where: bonds (distance) C4'-P energy: -47.769 bonds (distance) P-C4' energy: -53.067 flat angles C4'-P-C4' energy: -59.156 flat angles P-C4'-P energy: -43.392 tors. eta vs tors. theta energy: -80.398 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -999.094347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.094347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.694347 (E_RNA) where: Base-Base interactions energy: -582.415 where: short stacking energy: -241.494 Base-Backbone interact. energy: 0.408 local terms energy: -285.686616 where: bonds (distance) C4'-P energy: -55.264 bonds (distance) P-C4' energy: -51.638 flat angles C4'-P-C4' energy: -66.018 flat angles P-C4'-P energy: -44.133 tors. eta vs tors. theta energy: -68.635 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -929.672815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.672815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.672815 (E_RNA) where: Base-Base interactions energy: -534.567 where: short stacking energy: -229.954 Base-Backbone interact. energy: 1.825 local terms energy: -261.931178 where: bonds (distance) C4'-P energy: -50.904 bonds (distance) P-C4' energy: -44.932 flat angles C4'-P-C4' energy: -63.476 flat angles P-C4'-P energy: -32.147 tors. eta vs tors. theta energy: -70.473 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -870.154706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.154706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.754706 (E_RNA) where: Base-Base interactions energy: -474.497 where: short stacking energy: -211.254 Base-Backbone interact. energy: -0.476 local terms energy: -263.781960 where: bonds (distance) C4'-P energy: -46.680 bonds (distance) P-C4' energy: -55.294 flat angles C4'-P-C4' energy: -59.087 flat angles P-C4'-P energy: -40.719 tors. eta vs tors. theta energy: -62.002 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -797.722517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.722517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.722517 (E_RNA) where: Base-Base interactions energy: -432.775 where: short stacking energy: -197.590 Base-Backbone interact. energy: -0.753 local terms energy: -229.194950 where: bonds (distance) C4'-P energy: -45.201 bonds (distance) P-C4' energy: -55.738 flat angles C4'-P-C4' energy: -48.402 flat angles P-C4'-P energy: -32.455 tors. eta vs tors. theta energy: -47.398 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -796.987233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.987233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.987233 (E_RNA) where: Base-Base interactions energy: -450.833 where: short stacking energy: -182.345 Base-Backbone interact. energy: -0.753 local terms energy: -210.401402 where: bonds (distance) C4'-P energy: -39.971 bonds (distance) P-C4' energy: -36.397 flat angles C4'-P-C4' energy: -55.034 flat angles P-C4'-P energy: -36.710 tors. eta vs tors. theta energy: -42.289 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -795.774952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.774952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.774952 (E_RNA) where: Base-Base interactions energy: -429.235 where: short stacking energy: -172.606 Base-Backbone interact. energy: -0.545 local terms energy: -230.994613 where: bonds (distance) C4'-P energy: -53.202 bonds (distance) P-C4' energy: -53.751 flat angles C4'-P-C4' energy: -58.744 flat angles P-C4'-P energy: -30.033 tors. eta vs tors. theta energy: -35.264 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -726.736990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.736990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.536990 (E_RNA) where: Base-Base interactions energy: -388.755 where: short stacking energy: -155.836 Base-Backbone interact. energy: -0.931 local terms energy: -203.851033 where: bonds (distance) C4'-P energy: -45.913 bonds (distance) P-C4' energy: -50.166 flat angles C4'-P-C4' energy: -48.236 flat angles P-C4'-P energy: -29.410 tors. eta vs tors. theta energy: -30.126 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -1107.351309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.351309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.351309 (E_RNA) where: Base-Base interactions energy: -682.394 where: short stacking energy: -268.303 Base-Backbone interact. energy: -1.394 local terms energy: -288.563625 where: bonds (distance) C4'-P energy: -55.861 bonds (distance) P-C4' energy: -55.008 flat angles C4'-P-C4' energy: -58.399 flat angles P-C4'-P energy: -44.581 tors. eta vs tors. theta energy: -74.714 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -1017.152386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.152386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.152386 (E_RNA) where: Base-Base interactions energy: -586.815 where: short stacking energy: -257.593 Base-Backbone interact. energy: -5.076 local terms energy: -290.261723 where: bonds (distance) C4'-P energy: -52.742 bonds (distance) P-C4' energy: -58.143 flat angles C4'-P-C4' energy: -63.603 flat angles P-C4'-P energy: -41.384 tors. eta vs tors. theta energy: -74.389 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -987.832682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.832682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.032682 (E_RNA) where: Base-Base interactions energy: -589.628 where: short stacking energy: -238.580 Base-Backbone interact. energy: -0.732 local terms energy: -260.671897 where: bonds (distance) C4'-P energy: -48.000 bonds (distance) P-C4' energy: -49.872 flat angles C4'-P-C4' energy: -51.815 flat angles P-C4'-P energy: -37.935 tors. eta vs tors. theta energy: -73.050 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -1003.571913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.571913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.571913 (E_RNA) where: Base-Base interactions energy: -588.848 where: short stacking energy: -252.941 Base-Backbone interact. energy: -2.437 local terms energy: -277.287488 where: bonds (distance) C4'-P energy: -52.375 bonds (distance) P-C4' energy: -55.298 flat angles C4'-P-C4' energy: -59.841 flat angles P-C4'-P energy: -38.270 tors. eta vs tors. theta energy: -71.503 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -906.561704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.561704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.561704 (E_RNA) where: Base-Base interactions energy: -510.263 where: short stacking energy: -223.327 Base-Backbone interact. energy: -0.768 local terms energy: -260.530118 where: bonds (distance) C4'-P energy: -44.868 bonds (distance) P-C4' energy: -52.000 flat angles C4'-P-C4' energy: -60.630 flat angles P-C4'-P energy: -37.728 tors. eta vs tors. theta energy: -65.305 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -863.137647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.137647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.337647 (E_RNA) where: Base-Base interactions energy: -486.854 where: short stacking energy: -213.628 Base-Backbone interact. energy: -0.232 local terms energy: -248.252348 where: bonds (distance) C4'-P energy: -50.656 bonds (distance) P-C4' energy: -45.555 flat angles C4'-P-C4' energy: -48.509 flat angles P-C4'-P energy: -42.673 tors. eta vs tors. theta energy: -60.860 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -836.911289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.911289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.111289 (E_RNA) where: Base-Base interactions energy: -462.619 where: short stacking energy: -218.206 Base-Backbone interact. energy: -1.635 local terms energy: -244.857260 where: bonds (distance) C4'-P energy: -47.962 bonds (distance) P-C4' energy: -50.361 flat angles C4'-P-C4' energy: -57.533 flat angles P-C4'-P energy: -31.867 tors. eta vs tors. theta energy: -57.134 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -821.025413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.025413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.025413 (E_RNA) where: Base-Base interactions energy: -454.585 where: short stacking energy: -189.201 Base-Backbone interact. energy: -0.694 local terms energy: -230.746259 where: bonds (distance) C4'-P energy: -46.612 bonds (distance) P-C4' energy: -51.096 flat angles C4'-P-C4' energy: -51.834 flat angles P-C4'-P energy: -29.744 tors. eta vs tors. theta energy: -51.461 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -790.154107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.154107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.754107 (E_RNA) where: Base-Base interactions energy: -454.601 where: short stacking energy: -191.638 Base-Backbone interact. energy: 0.341 local terms energy: -204.493927 where: bonds (distance) C4'-P energy: -40.012 bonds (distance) P-C4' energy: -33.905 flat angles C4'-P-C4' energy: -50.722 flat angles P-C4'-P energy: -26.987 tors. eta vs tors. theta energy: -52.868 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -723.538786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.538786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.338786 (E_RNA) where: Base-Base interactions energy: -392.786 where: short stacking energy: -164.582 Base-Backbone interact. energy: -0.794 local terms energy: -196.759278 where: bonds (distance) C4'-P energy: -46.374 bonds (distance) P-C4' energy: -51.660 flat angles C4'-P-C4' energy: -46.968 flat angles P-C4'-P energy: -21.480 tors. eta vs tors. theta energy: -30.277 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -1104.678643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.678643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.678643 (E_RNA) where: Base-Base interactions energy: -683.818 where: short stacking energy: -262.750 Base-Backbone interact. energy: -1.999 local terms energy: -283.860973 where: bonds (distance) C4'-P energy: -55.623 bonds (distance) P-C4' energy: -55.155 flat angles C4'-P-C4' energy: -60.292 flat angles P-C4'-P energy: -41.375 tors. eta vs tors. theta energy: -71.415 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -1008.685059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.685059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.685059 (E_RNA) where: Base-Base interactions energy: -573.909 where: short stacking energy: -244.809 Base-Backbone interact. energy: -1.421 local terms energy: -298.355397 where: bonds (distance) C4'-P energy: -60.941 bonds (distance) P-C4' energy: -55.181 flat angles C4'-P-C4' energy: -62.614 flat angles P-C4'-P energy: -46.295 tors. eta vs tors. theta energy: -73.325 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -1008.805555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.805555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.005555 (E_RNA) where: Base-Base interactions energy: -600.785 where: short stacking energy: -255.486 Base-Backbone interact. energy: -1.654 local terms energy: -269.566278 where: bonds (distance) C4'-P energy: -48.375 bonds (distance) P-C4' energy: -50.889 flat angles C4'-P-C4' energy: -59.203 flat angles P-C4'-P energy: -35.564 tors. eta vs tors. theta energy: -75.535 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -954.398632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.398632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.598632 (E_RNA) where: Base-Base interactions energy: -552.664 where: short stacking energy: -233.795 Base-Backbone interact. energy: -0.384 local terms energy: -264.550396 where: bonds (distance) C4'-P energy: -48.604 bonds (distance) P-C4' energy: -54.293 flat angles C4'-P-C4' energy: -60.580 flat angles P-C4'-P energy: -34.171 tors. eta vs tors. theta energy: -66.902 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -903.530713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.530713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.730713 (E_RNA) where: Base-Base interactions energy: -505.821 where: short stacking energy: -201.129 Base-Backbone interact. energy: -2.166 local terms energy: -258.743479 where: bonds (distance) C4'-P energy: -48.783 bonds (distance) P-C4' energy: -48.727 flat angles C4'-P-C4' energy: -56.600 flat angles P-C4'-P energy: -46.115 tors. eta vs tors. theta energy: -58.520 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -886.036444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.036444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.836444 (E_RNA) where: Base-Base interactions energy: -499.298 where: short stacking energy: -224.650 Base-Backbone interact. energy: 0.176 local terms energy: -253.714829 where: bonds (distance) C4'-P energy: -48.768 bonds (distance) P-C4' energy: -46.599 flat angles C4'-P-C4' energy: -57.493 flat angles P-C4'-P energy: -41.440 tors. eta vs tors. theta energy: -59.415 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -803.516560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.516560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.316560 (E_RNA) where: Base-Base interactions energy: -440.325 where: short stacking energy: -199.977 Base-Backbone interact. energy: 1.521 local terms energy: -231.512881 where: bonds (distance) C4'-P energy: -41.559 bonds (distance) P-C4' energy: -47.979 flat angles C4'-P-C4' energy: -54.814 flat angles P-C4'-P energy: -36.507 tors. eta vs tors. theta energy: -50.655 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -808.269232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.269232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.469232 (E_RNA) where: Base-Base interactions energy: -468.780 where: short stacking energy: -177.175 Base-Backbone interact. energy: -0.174 local terms energy: -211.514632 where: bonds (distance) C4'-P energy: -45.122 bonds (distance) P-C4' energy: -52.343 flat angles C4'-P-C4' energy: -50.320 flat angles P-C4'-P energy: -21.505 tors. eta vs tors. theta energy: -42.224 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -763.084194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.084194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.084194 (E_RNA) where: Base-Base interactions energy: -414.972 where: short stacking energy: -183.350 Base-Backbone interact. energy: 1.192 local terms energy: -214.304176 where: bonds (distance) C4'-P energy: -42.260 bonds (distance) P-C4' energy: -47.332 flat angles C4'-P-C4' energy: -55.211 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -45.644 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -783.317734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.317734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.917734 (E_RNA) where: Base-Base interactions energy: -449.259 where: short stacking energy: -192.533 Base-Backbone interact. energy: -1.586 local terms energy: -201.072701 where: bonds (distance) C4'-P energy: -29.183 bonds (distance) P-C4' energy: -43.224 flat angles C4'-P-C4' energy: -51.022 flat angles P-C4'-P energy: -28.147 tors. eta vs tors. theta energy: -49.496 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -1104.097386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.097386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.297386 (E_RNA) where: Base-Base interactions energy: -673.958 where: short stacking energy: -276.719 Base-Backbone interact. energy: -1.183 local terms energy: -292.155874 where: bonds (distance) C4'-P energy: -46.128 bonds (distance) P-C4' energy: -57.847 flat angles C4'-P-C4' energy: -64.725 flat angles P-C4'-P energy: -45.948 tors. eta vs tors. theta energy: -77.508 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -1045.921528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.921528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.321528 (E_RNA) where: Base-Base interactions energy: -627.646 where: short stacking energy: -264.207 Base-Backbone interact. energy: -1.992 local terms energy: -286.683684 where: bonds (distance) C4'-P energy: -44.821 bonds (distance) P-C4' energy: -54.890 flat angles C4'-P-C4' energy: -67.453 flat angles P-C4'-P energy: -40.547 tors. eta vs tors. theta energy: -78.973 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -1000.091179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.091179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.291179 (E_RNA) where: Base-Base interactions energy: -603.750 where: short stacking energy: -267.017 Base-Backbone interact. energy: -0.869 local terms energy: -258.672470 where: bonds (distance) C4'-P energy: -50.934 bonds (distance) P-C4' energy: -51.436 flat angles C4'-P-C4' energy: -47.001 flat angles P-C4'-P energy: -35.419 tors. eta vs tors. theta energy: -73.884 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -945.397822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.397822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.197822 (E_RNA) where: Base-Base interactions energy: -551.542 where: short stacking energy: -251.808 Base-Backbone interact. energy: -0.038 local terms energy: -260.618209 where: bonds (distance) C4'-P energy: -49.280 bonds (distance) P-C4' energy: -56.720 flat angles C4'-P-C4' energy: -52.203 flat angles P-C4'-P energy: -35.085 tors. eta vs tors. theta energy: -67.331 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -942.241708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.241708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.241708 (E_RNA) where: Base-Base interactions energy: -540.426 where: short stacking energy: -227.452 Base-Backbone interact. energy: -1.485 local terms energy: -265.330679 where: bonds (distance) C4'-P energy: -55.131 bonds (distance) P-C4' energy: -53.145 flat angles C4'-P-C4' energy: -56.125 flat angles P-C4'-P energy: -33.648 tors. eta vs tors. theta energy: -67.282 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -898.091169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.091169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.291169 (E_RNA) where: Base-Base interactions energy: -504.610 where: short stacking energy: -216.008 Base-Backbone interact. energy: -0.206 local terms energy: -256.475376 where: bonds (distance) C4'-P energy: -51.145 bonds (distance) P-C4' energy: -49.269 flat angles C4'-P-C4' energy: -58.632 flat angles P-C4'-P energy: -35.504 tors. eta vs tors. theta energy: -61.925 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -805.508098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.508098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.908098 (E_RNA) where: Base-Base interactions energy: -442.179 where: short stacking energy: -200.750 Base-Backbone interact. energy: -0.652 local terms energy: -233.076981 where: bonds (distance) C4'-P energy: -43.433 bonds (distance) P-C4' energy: -52.952 flat angles C4'-P-C4' energy: -54.670 flat angles P-C4'-P energy: -41.597 tors. eta vs tors. theta energy: -40.424 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -794.321235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.321235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.321235 (E_RNA) where: Base-Base interactions energy: -431.191 where: short stacking energy: -187.936 Base-Backbone interact. energy: -0.384 local terms energy: -227.746175 where: bonds (distance) C4'-P energy: -54.220 bonds (distance) P-C4' energy: -46.345 flat angles C4'-P-C4' energy: -42.729 flat angles P-C4'-P energy: -26.868 tors. eta vs tors. theta energy: -57.585 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -752.240165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.240165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.640165 (E_RNA) where: Base-Base interactions energy: -401.979 where: short stacking energy: -177.872 Base-Backbone interact. energy: 0.310 local terms energy: -220.970893 where: bonds (distance) C4'-P energy: -41.778 bonds (distance) P-C4' energy: -56.796 flat angles C4'-P-C4' energy: -48.219 flat angles P-C4'-P energy: -37.110 tors. eta vs tors. theta energy: -37.068 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -787.524454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.524454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.324454 (E_RNA) where: Base-Base interactions energy: -443.625 where: short stacking energy: -191.065 Base-Backbone interact. energy: -1.245 local terms energy: -209.454249 where: bonds (distance) C4'-P energy: -46.907 bonds (distance) P-C4' energy: -44.042 flat angles C4'-P-C4' energy: -44.671 flat angles P-C4'-P energy: -26.105 tors. eta vs tors. theta energy: -47.729 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -1092.259883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.259883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.459883 (E_RNA) where: Base-Base interactions energy: -655.557 where: short stacking energy: -273.883 Base-Backbone interact. energy: -1.604 local terms energy: -298.299453 where: bonds (distance) C4'-P energy: -56.610 bonds (distance) P-C4' energy: -58.677 flat angles C4'-P-C4' energy: -61.404 flat angles P-C4'-P energy: -37.595 tors. eta vs tors. theta energy: -84.013 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -1062.050916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.050916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.850916 (E_RNA) where: Base-Base interactions energy: -634.535 where: short stacking energy: -255.946 Base-Backbone interact. energy: -2.568 local terms energy: -291.747987 where: bonds (distance) C4'-P energy: -51.839 bonds (distance) P-C4' energy: -55.698 flat angles C4'-P-C4' energy: -63.784 flat angles P-C4'-P energy: -41.128 tors. eta vs tors. theta energy: -79.299 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -1010.743619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.743619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.943619 (E_RNA) where: Base-Base interactions energy: -593.429 where: short stacking energy: -253.874 Base-Backbone interact. energy: 0.272 local terms energy: -280.786499 where: bonds (distance) C4'-P energy: -60.014 bonds (distance) P-C4' energy: -57.755 flat angles C4'-P-C4' energy: -58.349 flat angles P-C4'-P energy: -31.371 tors. eta vs tors. theta energy: -73.297 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -951.235579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.235579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.235579 (E_RNA) where: Base-Base interactions energy: -559.514 where: short stacking energy: -237.991 Base-Backbone interact. energy: -3.917 local terms energy: -252.804657 where: bonds (distance) C4'-P energy: -45.342 bonds (distance) P-C4' energy: -48.955 flat angles C4'-P-C4' energy: -59.667 flat angles P-C4'-P energy: -37.055 tors. eta vs tors. theta energy: -61.785 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -929.596372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.596372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.596372 (E_RNA) where: Base-Base interactions energy: -531.813 where: short stacking energy: -223.899 Base-Backbone interact. energy: -1.161 local terms energy: -261.622273 where: bonds (distance) C4'-P energy: -58.289 bonds (distance) P-C4' energy: -48.639 flat angles C4'-P-C4' energy: -61.030 flat angles P-C4'-P energy: -35.803 tors. eta vs tors. theta energy: -57.861 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -841.800376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.800376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.000376 (E_RNA) where: Base-Base interactions energy: -467.922 where: short stacking energy: -207.850 Base-Backbone interact. energy: -1.476 local terms energy: -235.602201 where: bonds (distance) C4'-P energy: -46.627 bonds (distance) P-C4' energy: -53.846 flat angles C4'-P-C4' energy: -49.316 flat angles P-C4'-P energy: -26.622 tors. eta vs tors. theta energy: -59.192 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -866.635598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.635598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.435598 (E_RNA) where: Base-Base interactions energy: -488.688 where: short stacking energy: -216.172 Base-Backbone interact. energy: -0.426 local terms energy: -244.321767 where: bonds (distance) C4'-P energy: -44.391 bonds (distance) P-C4' energy: -49.500 flat angles C4'-P-C4' energy: -52.482 flat angles P-C4'-P energy: -36.571 tors. eta vs tors. theta energy: -61.379 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -801.977326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.977326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.977326 (E_RNA) where: Base-Base interactions energy: -438.027 where: short stacking energy: -198.979 Base-Backbone interact. energy: -1.086 local terms energy: -227.863703 where: bonds (distance) C4'-P energy: -43.621 bonds (distance) P-C4' energy: -51.494 flat angles C4'-P-C4' energy: -54.247 flat angles P-C4'-P energy: -31.902 tors. eta vs tors. theta energy: -46.599 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -788.422655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.422655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.622655 (E_RNA) where: Base-Base interactions energy: -436.467 where: short stacking energy: -179.555 Base-Backbone interact. energy: 1.130 local terms energy: -216.284998 where: bonds (distance) C4'-P energy: -42.946 bonds (distance) P-C4' energy: -46.805 flat angles C4'-P-C4' energy: -40.812 flat angles P-C4'-P energy: -38.762 tors. eta vs tors. theta energy: -46.958 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -745.001729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.001729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.601729 (E_RNA) where: Base-Base interactions energy: -420.142 where: short stacking energy: -167.121 Base-Backbone interact. energy: 4.851 local terms energy: -198.310454 where: bonds (distance) C4'-P energy: -51.503 bonds (distance) P-C4' energy: -50.573 flat angles C4'-P-C4' energy: -49.414 flat angles P-C4'-P energy: -12.202 tors. eta vs tors. theta energy: -34.619 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -1098.780966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.780966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.580966 (E_RNA) where: Base-Base interactions energy: -670.533 where: short stacking energy: -267.943 Base-Backbone interact. energy: -1.992 local terms energy: -293.056140 where: bonds (distance) C4'-P energy: -58.642 bonds (distance) P-C4' energy: -56.104 flat angles C4'-P-C4' energy: -59.420 flat angles P-C4'-P energy: -44.811 tors. eta vs tors. theta energy: -74.080 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -1072.080312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.080312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.880312 (E_RNA) where: Base-Base interactions energy: -624.101 where: short stacking energy: -254.783 Base-Backbone interact. energy: -1.808 local terms energy: -312.971030 where: bonds (distance) C4'-P energy: -62.818 bonds (distance) P-C4' energy: -56.050 flat angles C4'-P-C4' energy: -68.996 flat angles P-C4'-P energy: -37.647 tors. eta vs tors. theta energy: -87.461 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -1007.914922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.914922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.514922 (E_RNA) where: Base-Base interactions energy: -578.112 where: short stacking energy: -257.324 Base-Backbone interact. energy: -0.330 local terms energy: -298.072134 where: bonds (distance) C4'-P energy: -58.925 bonds (distance) P-C4' energy: -53.617 flat angles C4'-P-C4' energy: -62.486 flat angles P-C4'-P energy: -41.033 tors. eta vs tors. theta energy: -82.010 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -965.722600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.722600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.722600 (E_RNA) where: Base-Base interactions energy: -566.228 where: short stacking energy: -233.377 Base-Backbone interact. energy: -2.646 local terms energy: -261.848598 where: bonds (distance) C4'-P energy: -51.369 bonds (distance) P-C4' energy: -54.615 flat angles C4'-P-C4' energy: -56.016 flat angles P-C4'-P energy: -37.136 tors. eta vs tors. theta energy: -62.712 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -934.254752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.254752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.254752 (E_RNA) where: Base-Base interactions energy: -533.174 where: short stacking energy: -224.882 Base-Backbone interact. energy: -0.224 local terms energy: -265.855967 where: bonds (distance) C4'-P energy: -49.417 bonds (distance) P-C4' energy: -54.086 flat angles C4'-P-C4' energy: -56.110 flat angles P-C4'-P energy: -35.764 tors. eta vs tors. theta energy: -70.480 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -872.355559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.355559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.355559 (E_RNA) where: Base-Base interactions energy: -499.909 where: short stacking energy: -208.386 Base-Backbone interact. energy: 0.311 local terms energy: -237.756694 where: bonds (distance) C4'-P energy: -45.412 bonds (distance) P-C4' energy: -43.612 flat angles C4'-P-C4' energy: -59.551 flat angles P-C4'-P energy: -35.318 tors. eta vs tors. theta energy: -53.864 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -811.551461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.551461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.351461 (E_RNA) where: Base-Base interactions energy: -449.342 where: short stacking energy: -193.531 Base-Backbone interact. energy: 4.699 local terms energy: -233.708699 where: bonds (distance) C4'-P energy: -56.614 bonds (distance) P-C4' energy: -50.433 flat angles C4'-P-C4' energy: -45.234 flat angles P-C4'-P energy: -28.734 tors. eta vs tors. theta energy: -52.694 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -797.220618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.220618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.220618 (E_RNA) where: Base-Base interactions energy: -452.413 where: short stacking energy: -191.603 Base-Backbone interact. energy: -0.307 local terms energy: -209.500267 where: bonds (distance) C4'-P energy: -34.254 bonds (distance) P-C4' energy: -38.624 flat angles C4'-P-C4' energy: -53.771 flat angles P-C4'-P energy: -35.756 tors. eta vs tors. theta energy: -47.095 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -768.306998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.306998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.506998 (E_RNA) where: Base-Base interactions energy: -421.360 where: short stacking energy: -172.751 Base-Backbone interact. energy: -1.585 local terms energy: -208.562277 where: bonds (distance) C4'-P energy: -42.475 bonds (distance) P-C4' energy: -47.598 flat angles C4'-P-C4' energy: -44.967 flat angles P-C4'-P energy: -32.220 tors. eta vs tors. theta energy: -41.301 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -743.771121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.771121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.771121 (E_RNA) where: Base-Base interactions energy: -397.580 where: short stacking energy: -166.389 Base-Backbone interact. energy: 0.339 local terms energy: -211.530024 where: bonds (distance) C4'-P energy: -44.663 bonds (distance) P-C4' energy: -43.523 flat angles C4'-P-C4' energy: -47.260 flat angles P-C4'-P energy: -32.798 tors. eta vs tors. theta energy: -43.287 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -1107.304543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.304543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.104543 (E_RNA) where: Base-Base interactions energy: -679.236 where: short stacking energy: -261.985 Base-Backbone interact. energy: -1.461 local terms energy: -293.407551 where: bonds (distance) C4'-P energy: -49.697 bonds (distance) P-C4' energy: -58.539 flat angles C4'-P-C4' energy: -61.620 flat angles P-C4'-P energy: -44.572 tors. eta vs tors. theta energy: -78.980 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -1062.235155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.235155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.035155 (E_RNA) where: Base-Base interactions energy: -635.700 where: short stacking energy: -279.306 Base-Backbone interact. energy: -1.180 local terms energy: -292.154621 where: bonds (distance) C4'-P energy: -53.079 bonds (distance) P-C4' energy: -53.225 flat angles C4'-P-C4' energy: -62.298 flat angles P-C4'-P energy: -41.648 tors. eta vs tors. theta energy: -81.904 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -1012.186144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.186144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.986144 (E_RNA) where: Base-Base interactions energy: -595.783 where: short stacking energy: -257.227 Base-Backbone interact. energy: -1.368 local terms energy: -281.834969 where: bonds (distance) C4'-P energy: -57.728 bonds (distance) P-C4' energy: -57.978 flat angles C4'-P-C4' energy: -54.077 flat angles P-C4'-P energy: -43.449 tors. eta vs tors. theta energy: -68.604 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -974.118542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.118542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.118542 (E_RNA) where: Base-Base interactions energy: -585.172 where: short stacking energy: -235.819 Base-Backbone interact. energy: -0.827 local terms energy: -253.119344 where: bonds (distance) C4'-P energy: -49.998 bonds (distance) P-C4' energy: -45.568 flat angles C4'-P-C4' energy: -58.177 flat angles P-C4'-P energy: -33.681 tors. eta vs tors. theta energy: -65.695 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -938.568572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.568572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.568572 (E_RNA) where: Base-Base interactions energy: -548.335 where: short stacking energy: -227.601 Base-Backbone interact. energy: -2.026 local terms energy: -253.207348 where: bonds (distance) C4'-P energy: -58.088 bonds (distance) P-C4' energy: -43.781 flat angles C4'-P-C4' energy: -59.691 flat angles P-C4'-P energy: -35.724 tors. eta vs tors. theta energy: -55.923 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -871.930369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.930369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.130369 (E_RNA) where: Base-Base interactions energy: -472.038 where: short stacking energy: -207.908 Base-Backbone interact. energy: -0.845 local terms energy: -262.247778 where: bonds (distance) C4'-P energy: -54.035 bonds (distance) P-C4' energy: -54.937 flat angles C4'-P-C4' energy: -55.068 flat angles P-C4'-P energy: -38.137 tors. eta vs tors. theta energy: -60.071 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -845.066001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.066001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.066001 (E_RNA) where: Base-Base interactions energy: -484.669 where: short stacking energy: -210.392 Base-Backbone interact. energy: 0.144 local terms energy: -225.540676 where: bonds (distance) C4'-P energy: -43.192 bonds (distance) P-C4' energy: -47.115 flat angles C4'-P-C4' energy: -40.308 flat angles P-C4'-P energy: -33.540 tors. eta vs tors. theta energy: -61.385 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -813.195655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.195655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.795655 (E_RNA) where: Base-Base interactions energy: -441.504 where: short stacking energy: -189.003 Base-Backbone interact. energy: -0.580 local terms energy: -239.711395 where: bonds (distance) C4'-P energy: -52.615 bonds (distance) P-C4' energy: -50.560 flat angles C4'-P-C4' energy: -48.684 flat angles P-C4'-P energy: -35.831 tors. eta vs tors. theta energy: -52.022 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -748.182180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.182180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.982180 (E_RNA) where: Base-Base interactions energy: -407.712 where: short stacking energy: -176.138 Base-Backbone interact. energy: -1.090 local terms energy: -206.180524 where: bonds (distance) C4'-P energy: -46.496 bonds (distance) P-C4' energy: -46.475 flat angles C4'-P-C4' energy: -51.272 flat angles P-C4'-P energy: -25.057 tors. eta vs tors. theta energy: -36.880 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -743.487613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.487613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.287613 (E_RNA) where: Base-Base interactions energy: -401.004 where: short stacking energy: -157.106 Base-Backbone interact. energy: -0.343 local terms energy: -208.940439 where: bonds (distance) C4'-P energy: -45.409 bonds (distance) P-C4' energy: -40.243 flat angles C4'-P-C4' energy: -45.564 flat angles P-C4'-P energy: -35.730 tors. eta vs tors. theta energy: -41.994 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -1124.848848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.848848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.848848 (E_RNA) where: Base-Base interactions energy: -694.178 where: short stacking energy: -265.667 Base-Backbone interact. energy: 1.252 local terms energy: -296.923358 where: bonds (distance) C4'-P energy: -60.615 bonds (distance) P-C4' energy: -55.321 flat angles C4'-P-C4' energy: -63.765 flat angles P-C4'-P energy: -42.069 tors. eta vs tors. theta energy: -75.153 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -1067.465685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.465685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.265685 (E_RNA) where: Base-Base interactions energy: -637.695 where: short stacking energy: -272.001 Base-Backbone interact. energy: -1.970 local terms energy: -294.601016 where: bonds (distance) C4'-P energy: -55.259 bonds (distance) P-C4' energy: -49.956 flat angles C4'-P-C4' energy: -64.931 flat angles P-C4'-P energy: -43.982 tors. eta vs tors. theta energy: -80.473 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -1006.416643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.416643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.416643 (E_RNA) where: Base-Base interactions energy: -580.584 where: short stacking energy: -231.846 Base-Backbone interact. energy: -2.483 local terms energy: -288.349786 where: bonds (distance) C4'-P energy: -57.150 bonds (distance) P-C4' energy: -54.976 flat angles C4'-P-C4' energy: -63.731 flat angles P-C4'-P energy: -47.728 tors. eta vs tors. theta energy: -64.766 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -1009.472341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.472341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.672341 (E_RNA) where: Base-Base interactions energy: -598.056 where: short stacking energy: -257.258 Base-Backbone interact. energy: -0.404 local terms energy: -274.211933 where: bonds (distance) C4'-P energy: -60.754 bonds (distance) P-C4' energy: -50.954 flat angles C4'-P-C4' energy: -52.310 flat angles P-C4'-P energy: -38.022 tors. eta vs tors. theta energy: -72.173 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -908.022911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.022911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.822911 (E_RNA) where: Base-Base interactions energy: -518.593 where: short stacking energy: -217.139 Base-Backbone interact. energy: 2.617 local terms energy: -258.847285 where: bonds (distance) C4'-P energy: -48.539 bonds (distance) P-C4' energy: -58.956 flat angles C4'-P-C4' energy: -59.992 flat angles P-C4'-P energy: -27.835 tors. eta vs tors. theta energy: -63.526 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -862.824023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.824023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.624023 (E_RNA) where: Base-Base interactions energy: -487.802 where: short stacking energy: -196.888 Base-Backbone interact. energy: 0.042 local terms energy: -241.863829 where: bonds (distance) C4'-P energy: -45.229 bonds (distance) P-C4' energy: -51.693 flat angles C4'-P-C4' energy: -54.982 flat angles P-C4'-P energy: -35.625 tors. eta vs tors. theta energy: -54.335 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -835.403804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.403804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.003804 (E_RNA) where: Base-Base interactions energy: -474.585 where: short stacking energy: -208.545 Base-Backbone interact. energy: 2.309 local terms energy: -231.728238 where: bonds (distance) C4'-P energy: -47.564 bonds (distance) P-C4' energy: -57.476 flat angles C4'-P-C4' energy: -53.808 flat angles P-C4'-P energy: -17.478 tors. eta vs tors. theta energy: -55.402 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -827.115486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.115486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.315486 (E_RNA) where: Base-Base interactions energy: -459.717 where: short stacking energy: -198.809 Base-Backbone interact. energy: -0.923 local terms energy: -229.675585 where: bonds (distance) C4'-P energy: -54.575 bonds (distance) P-C4' energy: -42.596 flat angles C4'-P-C4' energy: -54.104 flat angles P-C4'-P energy: -28.616 tors. eta vs tors. theta energy: -49.785 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -741.031736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.031736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.831736 (E_RNA) where: Base-Base interactions energy: -402.794 where: short stacking energy: -167.039 Base-Backbone interact. energy: -0.810 local terms energy: -204.228002 where: bonds (distance) C4'-P energy: -42.580 bonds (distance) P-C4' energy: -55.230 flat angles C4'-P-C4' energy: -44.976 flat angles P-C4'-P energy: -33.573 tors. eta vs tors. theta energy: -27.868 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -720.541237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.541237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.541237 (E_RNA) where: Base-Base interactions energy: -396.548 where: short stacking energy: -158.860 Base-Backbone interact. energy: -1.107 local terms energy: -187.886069 where: bonds (distance) C4'-P energy: -47.892 bonds (distance) P-C4' energy: -32.958 flat angles C4'-P-C4' energy: -40.666 flat angles P-C4'-P energy: -33.653 tors. eta vs tors. theta energy: -32.718 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -1111.574746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.574746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.774746 (E_RNA) where: Base-Base interactions energy: -691.231 where: short stacking energy: -277.218 Base-Backbone interact. energy: 0.136 local terms energy: -283.679721 where: bonds (distance) C4'-P energy: -48.945 bonds (distance) P-C4' energy: -50.512 flat angles C4'-P-C4' energy: -68.231 flat angles P-C4'-P energy: -39.998 tors. eta vs tors. theta energy: -75.994 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -1062.850808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.850808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.850808 (E_RNA) where: Base-Base interactions energy: -651.481 where: short stacking energy: -268.753 Base-Backbone interact. energy: -0.379 local terms energy: -275.990057 where: bonds (distance) C4'-P energy: -51.392 bonds (distance) P-C4' energy: -48.576 flat angles C4'-P-C4' energy: -56.869 flat angles P-C4'-P energy: -39.235 tors. eta vs tors. theta energy: -79.919 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -977.866154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.866154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.666154 (E_RNA) where: Base-Base interactions energy: -569.028 where: short stacking energy: -240.062 Base-Backbone interact. energy: -0.138 local terms energy: -275.499995 where: bonds (distance) C4'-P energy: -49.792 bonds (distance) P-C4' energy: -58.414 flat angles C4'-P-C4' energy: -55.121 flat angles P-C4'-P energy: -44.590 tors. eta vs tors. theta energy: -67.583 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -979.708128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.708128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.708128 (E_RNA) where: Base-Base interactions energy: -580.541 where: short stacking energy: -244.152 Base-Backbone interact. energy: -0.863 local terms energy: -263.303801 where: bonds (distance) C4'-P energy: -47.700 bonds (distance) P-C4' energy: -57.779 flat angles C4'-P-C4' energy: -63.373 flat angles P-C4'-P energy: -28.882 tors. eta vs tors. theta energy: -65.571 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -898.015872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.015872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.215872 (E_RNA) where: Base-Base interactions energy: -498.573 where: short stacking energy: -197.623 Base-Backbone interact. energy: -1.262 local terms energy: -261.380263 where: bonds (distance) C4'-P energy: -54.813 bonds (distance) P-C4' energy: -47.601 flat angles C4'-P-C4' energy: -55.683 flat angles P-C4'-P energy: -44.820 tors. eta vs tors. theta energy: -58.464 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -913.977895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.977895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.377895 (E_RNA) where: Base-Base interactions energy: -537.055 where: short stacking energy: -221.393 Base-Backbone interact. energy: -2.639 local terms energy: -244.683593 where: bonds (distance) C4'-P energy: -48.296 bonds (distance) P-C4' energy: -48.564 flat angles C4'-P-C4' energy: -53.592 flat angles P-C4'-P energy: -40.028 tors. eta vs tors. theta energy: -54.203 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -833.315957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.315957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.515957 (E_RNA) where: Base-Base interactions energy: -448.858 where: short stacking energy: -198.992 Base-Backbone interact. energy: -0.691 local terms energy: -246.966409 where: bonds (distance) C4'-P energy: -45.043 bonds (distance) P-C4' energy: -56.482 flat angles C4'-P-C4' energy: -59.224 flat angles P-C4'-P energy: -31.761 tors. eta vs tors. theta energy: -54.456 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -791.175299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.175299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.975299 (E_RNA) where: Base-Base interactions energy: -423.558 where: short stacking energy: -181.886 Base-Backbone interact. energy: -2.665 local terms energy: -231.752467 where: bonds (distance) C4'-P energy: -43.835 bonds (distance) P-C4' energy: -43.533 flat angles C4'-P-C4' energy: -53.059 flat angles P-C4'-P energy: -42.918 tors. eta vs tors. theta energy: -48.408 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -726.585274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.585274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.585274 (E_RNA) where: Base-Base interactions energy: -376.654 where: short stacking energy: -146.560 Base-Backbone interact. energy: -2.207 local terms energy: -212.724560 where: bonds (distance) C4'-P energy: -30.772 bonds (distance) P-C4' energy: -55.720 flat angles C4'-P-C4' energy: -47.253 flat angles P-C4'-P energy: -34.168 tors. eta vs tors. theta energy: -44.811 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -733.884157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.884157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.284157 (E_RNA) where: Base-Base interactions energy: -403.738 where: short stacking energy: -175.695 Base-Backbone interact. energy: -0.553 local terms energy: -199.992491 where: bonds (distance) C4'-P energy: -45.780 bonds (distance) P-C4' energy: -51.384 flat angles C4'-P-C4' energy: -41.341 flat angles P-C4'-P energy: -23.415 tors. eta vs tors. theta energy: -38.072 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -1107.678133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.678133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.878133 (E_RNA) where: Base-Base interactions energy: -680.945 where: short stacking energy: -270.736 Base-Backbone interact. energy: -0.298 local terms energy: -289.635563 where: bonds (distance) C4'-P energy: -54.487 bonds (distance) P-C4' energy: -58.362 flat angles C4'-P-C4' energy: -62.070 flat angles P-C4'-P energy: -39.387 tors. eta vs tors. theta energy: -75.331 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -1048.732362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.732362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.732362 (E_RNA) where: Base-Base interactions energy: -636.646 where: short stacking energy: -234.952 Base-Backbone interact. energy: -1.215 local terms energy: -275.871788 where: bonds (distance) C4'-P energy: -50.579 bonds (distance) P-C4' energy: -49.349 flat angles C4'-P-C4' energy: -58.869 flat angles P-C4'-P energy: -40.025 tors. eta vs tors. theta energy: -77.051 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -986.483502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.483502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.683502 (E_RNA) where: Base-Base interactions energy: -584.260 where: short stacking energy: -247.221 Base-Backbone interact. energy: 0.211 local terms energy: -265.634116 where: bonds (distance) C4'-P energy: -56.548 bonds (distance) P-C4' energy: -50.562 flat angles C4'-P-C4' energy: -54.195 flat angles P-C4'-P energy: -28.641 tors. eta vs tors. theta energy: -75.687 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -950.660626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.660626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.860626 (E_RNA) where: Base-Base interactions energy: -540.628 where: short stacking energy: -237.785 Base-Backbone interact. energy: -1.936 local terms energy: -271.297026 where: bonds (distance) C4'-P energy: -54.161 bonds (distance) P-C4' energy: -53.235 flat angles C4'-P-C4' energy: -57.321 flat angles P-C4'-P energy: -39.295 tors. eta vs tors. theta energy: -67.284 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -951.864583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.864583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.064583 (E_RNA) where: Base-Base interactions energy: -559.855 where: short stacking energy: -236.915 Base-Backbone interact. energy: 1.475 local terms energy: -256.684186 where: bonds (distance) C4'-P energy: -49.378 bonds (distance) P-C4' energy: -42.677 flat angles C4'-P-C4' energy: -60.922 flat angles P-C4'-P energy: -39.568 tors. eta vs tors. theta energy: -64.139 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -835.098274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.098274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.898274 (E_RNA) where: Base-Base interactions energy: -463.069 where: short stacking energy: -186.255 Base-Backbone interact. energy: -1.103 local terms energy: -237.726565 where: bonds (distance) C4'-P energy: -51.288 bonds (distance) P-C4' energy: -48.583 flat angles C4'-P-C4' energy: -50.354 flat angles P-C4'-P energy: -33.772 tors. eta vs tors. theta energy: -53.731 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -865.365316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.365316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.165316 (E_RNA) where: Base-Base interactions energy: -508.003 where: short stacking energy: -219.264 Base-Backbone interact. energy: 2.175 local terms energy: -226.337318 where: bonds (distance) C4'-P energy: -41.264 bonds (distance) P-C4' energy: -49.621 flat angles C4'-P-C4' energy: -43.543 flat angles P-C4'-P energy: -30.098 tors. eta vs tors. theta energy: -61.811 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -779.738455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.738455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.738455 (E_RNA) where: Base-Base interactions energy: -432.916 where: short stacking energy: -181.808 Base-Backbone interact. energy: -0.928 local terms energy: -219.894478 where: bonds (distance) C4'-P energy: -44.218 bonds (distance) P-C4' energy: -42.952 flat angles C4'-P-C4' energy: -53.568 flat angles P-C4'-P energy: -29.599 tors. eta vs tors. theta energy: -49.557 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -808.579222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.579222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.579222 (E_RNA) where: Base-Base interactions energy: -450.976 where: short stacking energy: -198.645 Base-Backbone interact. energy: -0.632 local terms energy: -221.971347 where: bonds (distance) C4'-P energy: -46.754 bonds (distance) P-C4' energy: -41.816 flat angles C4'-P-C4' energy: -47.734 flat angles P-C4'-P energy: -30.816 tors. eta vs tors. theta energy: -54.851 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -718.264003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.264003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.864003 (E_RNA) where: Base-Base interactions energy: -401.736 where: short stacking energy: -168.561 Base-Backbone interact. energy: -0.159 local terms energy: -184.968801 where: bonds (distance) C4'-P energy: -45.994 bonds (distance) P-C4' energy: -43.993 flat angles C4'-P-C4' energy: -48.814 flat angles P-C4'-P energy: -22.164 tors. eta vs tors. theta energy: -24.004 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -1111.091876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.091876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.891876 (E_RNA) where: Base-Base interactions energy: -671.733 where: short stacking energy: -258.651 Base-Backbone interact. energy: 0.673 local terms energy: -306.832246 where: bonds (distance) C4'-P energy: -58.286 bonds (distance) P-C4' energy: -60.499 flat angles C4'-P-C4' energy: -63.458 flat angles P-C4'-P energy: -45.290 tors. eta vs tors. theta energy: -79.299 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -1050.169443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.169443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.969443 (E_RNA) where: Base-Base interactions energy: -627.476 where: short stacking energy: -253.333 Base-Backbone interact. energy: -1.554 local terms energy: -287.939085 where: bonds (distance) C4'-P energy: -54.848 bonds (distance) P-C4' energy: -51.643 flat angles C4'-P-C4' energy: -65.578 flat angles P-C4'-P energy: -43.380 tors. eta vs tors. theta energy: -72.490 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -994.034920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.034920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.034920 (E_RNA) where: Base-Base interactions energy: -576.707 where: short stacking energy: -238.554 Base-Backbone interact. energy: -0.721 local terms energy: -281.606877 where: bonds (distance) C4'-P energy: -58.682 bonds (distance) P-C4' energy: -61.019 flat angles C4'-P-C4' energy: -51.031 flat angles P-C4'-P energy: -47.791 tors. eta vs tors. theta energy: -63.084 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -946.304596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.304596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.504596 (E_RNA) where: Base-Base interactions energy: -547.903 where: short stacking energy: -239.087 Base-Backbone interact. energy: -0.329 local terms energy: -261.272504 where: bonds (distance) C4'-P energy: -48.189 bonds (distance) P-C4' energy: -55.146 flat angles C4'-P-C4' energy: -52.984 flat angles P-C4'-P energy: -39.586 tors. eta vs tors. theta energy: -65.368 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -961.637148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.637148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.637148 (E_RNA) where: Base-Base interactions energy: -569.434 where: short stacking energy: -236.144 Base-Backbone interact. energy: -2.291 local terms energy: -254.912010 where: bonds (distance) C4'-P energy: -44.041 bonds (distance) P-C4' energy: -44.907 flat angles C4'-P-C4' energy: -55.880 flat angles P-C4'-P energy: -41.711 tors. eta vs tors. theta energy: -68.373 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -832.364908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.364908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.364908 (E_RNA) where: Base-Base interactions energy: -476.956 where: short stacking energy: -195.358 Base-Backbone interact. energy: -0.690 local terms energy: -219.719253 where: bonds (distance) C4'-P energy: -44.165 bonds (distance) P-C4' energy: -44.516 flat angles C4'-P-C4' energy: -48.644 flat angles P-C4'-P energy: -33.475 tors. eta vs tors. theta energy: -48.920 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -857.689850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.689850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.889850 (E_RNA) where: Base-Base interactions energy: -499.217 where: short stacking energy: -196.683 Base-Backbone interact. energy: 0.969 local terms energy: -222.642724 where: bonds (distance) C4'-P energy: -48.438 bonds (distance) P-C4' energy: -45.206 flat angles C4'-P-C4' energy: -47.263 flat angles P-C4'-P energy: -36.203 tors. eta vs tors. theta energy: -45.534 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -765.794485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.794485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.394485 (E_RNA) where: Base-Base interactions energy: -422.473 where: short stacking energy: -188.138 Base-Backbone interact. energy: 0.168 local terms energy: -212.089282 where: bonds (distance) C4'-P energy: -30.932 bonds (distance) P-C4' energy: -47.798 flat angles C4'-P-C4' energy: -46.803 flat angles P-C4'-P energy: -33.679 tors. eta vs tors. theta energy: -52.877 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -772.413065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.413065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.613065 (E_RNA) where: Base-Base interactions energy: -434.338 where: short stacking energy: -171.854 Base-Backbone interact. energy: -0.347 local terms energy: -200.927774 where: bonds (distance) C4'-P energy: -48.319 bonds (distance) P-C4' energy: -39.619 flat angles C4'-P-C4' energy: -51.507 flat angles P-C4'-P energy: -24.475 tors. eta vs tors. theta energy: -37.007 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -731.790637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.790637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.190637 (E_RNA) where: Base-Base interactions energy: -395.170 where: short stacking energy: -159.888 Base-Backbone interact. energy: -1.569 local terms energy: -205.451145 where: bonds (distance) C4'-P energy: -40.671 bonds (distance) P-C4' energy: -49.780 flat angles C4'-P-C4' energy: -47.692 flat angles P-C4'-P energy: -28.564 tors. eta vs tors. theta energy: -38.744 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -1097.434875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.434875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.434875 (E_RNA) where: Base-Base interactions energy: -662.589 where: short stacking energy: -269.984 Base-Backbone interact. energy: -2.683 local terms energy: -297.162711 where: bonds (distance) C4'-P energy: -55.488 bonds (distance) P-C4' energy: -58.175 flat angles C4'-P-C4' energy: -66.512 flat angles P-C4'-P energy: -42.117 tors. eta vs tors. theta energy: -74.870 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -1057.636101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.636101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.636101 (E_RNA) where: Base-Base interactions energy: -632.194 where: short stacking energy: -228.930 Base-Backbone interact. energy: -0.972 local terms energy: -289.469484 where: bonds (distance) C4'-P energy: -53.727 bonds (distance) P-C4' energy: -60.165 flat angles C4'-P-C4' energy: -65.578 flat angles P-C4'-P energy: -44.820 tors. eta vs tors. theta energy: -65.179 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -989.101257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.101257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.701257 (E_RNA) where: Base-Base interactions energy: -579.640 where: short stacking energy: -250.984 Base-Backbone interact. energy: 1.076 local terms energy: -279.137261 where: bonds (distance) C4'-P energy: -48.968 bonds (distance) P-C4' energy: -55.459 flat angles C4'-P-C4' energy: -65.693 flat angles P-C4'-P energy: -38.156 tors. eta vs tors. theta energy: -70.862 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -955.669156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.669156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.669156 (E_RNA) where: Base-Base interactions energy: -551.970 where: short stacking energy: -250.483 Base-Backbone interact. energy: 0.580 local terms energy: -269.278918 where: bonds (distance) C4'-P energy: -50.541 bonds (distance) P-C4' energy: -46.301 flat angles C4'-P-C4' energy: -49.264 flat angles P-C4'-P energy: -40.316 tors. eta vs tors. theta energy: -82.856 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -960.704330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.704330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.304330 (E_RNA) where: Base-Base interactions energy: -562.962 where: short stacking energy: -242.827 Base-Backbone interact. energy: 0.561 local terms energy: -266.903222 where: bonds (distance) C4'-P energy: -45.563 bonds (distance) P-C4' energy: -50.787 flat angles C4'-P-C4' energy: -61.824 flat angles P-C4'-P energy: -38.936 tors. eta vs tors. theta energy: -69.793 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -873.518351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.518351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.718351 (E_RNA) where: Base-Base interactions energy: -484.219 where: short stacking energy: -193.478 Base-Backbone interact. energy: 0.942 local terms energy: -253.442305 where: bonds (distance) C4'-P energy: -53.980 bonds (distance) P-C4' energy: -55.188 flat angles C4'-P-C4' energy: -50.255 flat angles P-C4'-P energy: -38.884 tors. eta vs tors. theta energy: -55.136 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -840.904971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.904971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.104971 (E_RNA) where: Base-Base interactions energy: -480.961 where: short stacking energy: -211.089 Base-Backbone interact. energy: -1.106 local terms energy: -231.038057 where: bonds (distance) C4'-P energy: -55.859 bonds (distance) P-C4' energy: -43.615 flat angles C4'-P-C4' energy: -40.444 flat angles P-C4'-P energy: -38.577 tors. eta vs tors. theta energy: -52.543 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -783.984456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.984456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.184456 (E_RNA) where: Base-Base interactions energy: -415.332 where: short stacking energy: -176.052 Base-Backbone interact. energy: 0.894 local terms energy: -232.745825 where: bonds (distance) C4'-P energy: -47.390 bonds (distance) P-C4' energy: -45.282 flat angles C4'-P-C4' energy: -56.995 flat angles P-C4'-P energy: -39.150 tors. eta vs tors. theta energy: -43.929 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -735.032773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.032773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.032773 (E_RNA) where: Base-Base interactions energy: -395.124 where: short stacking energy: -163.621 Base-Backbone interact. energy: -2.235 local terms energy: -202.673655 where: bonds (distance) C4'-P energy: -42.546 bonds (distance) P-C4' energy: -54.792 flat angles C4'-P-C4' energy: -39.686 flat angles P-C4'-P energy: -31.517 tors. eta vs tors. theta energy: -34.133 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -705.006569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.006569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.206569 (E_RNA) where: Base-Base interactions energy: -373.971 where: short stacking energy: -165.396 Base-Backbone interact. energy: -0.639 local terms energy: -193.596991 where: bonds (distance) C4'-P energy: -47.104 bonds (distance) P-C4' energy: -39.708 flat angles C4'-P-C4' energy: -49.566 flat angles P-C4'-P energy: -15.105 tors. eta vs tors. theta energy: -42.115 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -1100.996019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.996019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.996019 (E_RNA) where: Base-Base interactions energy: -659.218 where: short stacking energy: -266.141 Base-Backbone interact. energy: -0.770 local terms energy: -306.007260 where: bonds (distance) C4'-P energy: -56.023 bonds (distance) P-C4' energy: -60.073 flat angles C4'-P-C4' energy: -61.732 flat angles P-C4'-P energy: -46.456 tors. eta vs tors. theta energy: -81.724 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -1078.057897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.057897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.857897 (E_RNA) where: Base-Base interactions energy: -652.476 where: short stacking energy: -259.962 Base-Backbone interact. energy: -3.827 local terms energy: -288.554536 where: bonds (distance) C4'-P energy: -56.085 bonds (distance) P-C4' energy: -57.511 flat angles C4'-P-C4' energy: -59.426 flat angles P-C4'-P energy: -41.150 tors. eta vs tors. theta energy: -74.383 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -1000.127221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.127221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.127221 (E_RNA) where: Base-Base interactions energy: -600.219 where: short stacking energy: -252.854 Base-Backbone interact. energy: -1.098 local terms energy: -263.810362 where: bonds (distance) C4'-P energy: -54.179 bonds (distance) P-C4' energy: -41.198 flat angles C4'-P-C4' energy: -57.044 flat angles P-C4'-P energy: -33.842 tors. eta vs tors. theta energy: -77.549 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -961.833164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.833164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.833164 (E_RNA) where: Base-Base interactions energy: -572.821 where: short stacking energy: -235.359 Base-Backbone interact. energy: -0.394 local terms energy: -253.618188 where: bonds (distance) C4'-P energy: -48.524 bonds (distance) P-C4' energy: -46.931 flat angles C4'-P-C4' energy: -56.015 flat angles P-C4'-P energy: -32.977 tors. eta vs tors. theta energy: -69.171 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -927.451189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.451189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.451189 (E_RNA) where: Base-Base interactions energy: -542.581 where: short stacking energy: -233.928 Base-Backbone interact. energy: -0.890 local terms energy: -248.979967 where: bonds (distance) C4'-P energy: -34.234 bonds (distance) P-C4' energy: -50.069 flat angles C4'-P-C4' energy: -54.800 flat angles P-C4'-P energy: -41.778 tors. eta vs tors. theta energy: -68.099 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -862.217691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.217691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.217691 (E_RNA) where: Base-Base interactions energy: -488.478 where: short stacking energy: -198.589 Base-Backbone interact. energy: -2.187 local terms energy: -236.551827 where: bonds (distance) C4'-P energy: -48.642 bonds (distance) P-C4' energy: -54.291 flat angles C4'-P-C4' energy: -52.440 flat angles P-C4'-P energy: -33.233 tors. eta vs tors. theta energy: -47.946 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -851.669486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.669486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.069486 (E_RNA) where: Base-Base interactions energy: -492.157 where: short stacking energy: -207.605 Base-Backbone interact. energy: -0.093 local terms energy: -229.819186 where: bonds (distance) C4'-P energy: -49.229 bonds (distance) P-C4' energy: -53.344 flat angles C4'-P-C4' energy: -48.071 flat angles P-C4'-P energy: -29.031 tors. eta vs tors. theta energy: -50.144 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -780.869953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.869953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.069953 (E_RNA) where: Base-Base interactions energy: -429.879 where: short stacking energy: -179.853 Base-Backbone interact. energy: -0.730 local terms energy: -213.461180 where: bonds (distance) C4'-P energy: -44.156 bonds (distance) P-C4' energy: -43.241 flat angles C4'-P-C4' energy: -46.148 flat angles P-C4'-P energy: -33.216 tors. eta vs tors. theta energy: -46.700 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -762.943308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.943308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.543308 (E_RNA) where: Base-Base interactions energy: -427.414 where: short stacking energy: -192.314 Base-Backbone interact. energy: -0.587 local terms energy: -203.542580 where: bonds (distance) C4'-P energy: -41.013 bonds (distance) P-C4' energy: -43.031 flat angles C4'-P-C4' energy: -40.619 flat angles P-C4'-P energy: -26.989 tors. eta vs tors. theta energy: -51.890 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -703.595897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.595897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.595897 (E_RNA) where: Base-Base interactions energy: -380.507 where: short stacking energy: -147.573 Base-Backbone interact. energy: -1.754 local terms energy: -195.334961 where: bonds (distance) C4'-P energy: -49.391 bonds (distance) P-C4' energy: -44.393 flat angles C4'-P-C4' energy: -55.347 flat angles P-C4'-P energy: -22.745 tors. eta vs tors. theta energy: -23.459 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -1099.433895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.433895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.433895 (E_RNA) where: Base-Base interactions energy: -660.906 where: short stacking energy: -236.571 Base-Backbone interact. energy: 0.455 local terms energy: -303.983106 where: bonds (distance) C4'-P energy: -57.726 bonds (distance) P-C4' energy: -49.819 flat angles C4'-P-C4' energy: -68.836 flat angles P-C4'-P energy: -50.283 tors. eta vs tors. theta energy: -77.320 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -1064.213813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.213813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.213813 (E_RNA) where: Base-Base interactions energy: -638.214 where: short stacking energy: -268.286 Base-Backbone interact. energy: -1.741 local terms energy: -289.258690 where: bonds (distance) C4'-P energy: -50.857 bonds (distance) P-C4' energy: -50.101 flat angles C4'-P-C4' energy: -63.285 flat angles P-C4'-P energy: -44.635 tors. eta vs tors. theta energy: -80.381 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -986.493813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.493813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.093813 (E_RNA) where: Base-Base interactions energy: -562.768 where: short stacking energy: -258.108 Base-Backbone interact. energy: -1.459 local terms energy: -290.866662 where: bonds (distance) C4'-P energy: -56.197 bonds (distance) P-C4' energy: -61.319 flat angles C4'-P-C4' energy: -61.611 flat angles P-C4'-P energy: -40.997 tors. eta vs tors. theta energy: -70.743 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -958.161195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.161195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.161195 (E_RNA) where: Base-Base interactions energy: -540.070 where: short stacking energy: -223.228 Base-Backbone interact. energy: -1.362 local terms energy: -281.729231 where: bonds (distance) C4'-P energy: -52.247 bonds (distance) P-C4' energy: -61.404 flat angles C4'-P-C4' energy: -60.928 flat angles P-C4'-P energy: -39.416 tors. eta vs tors. theta energy: -67.734 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -930.548232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.548232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.748232 (E_RNA) where: Base-Base interactions energy: -527.994 where: short stacking energy: -219.253 Base-Backbone interact. energy: -0.134 local terms energy: -265.620201 where: bonds (distance) C4'-P energy: -49.920 bonds (distance) P-C4' energy: -48.817 flat angles C4'-P-C4' energy: -55.361 flat angles P-C4'-P energy: -43.756 tors. eta vs tors. theta energy: -67.766 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -870.002252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.002252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.002252 (E_RNA) where: Base-Base interactions energy: -494.087 where: short stacking energy: -230.498 Base-Backbone interact. energy: -0.533 local terms energy: -240.382160 where: bonds (distance) C4'-P energy: -46.896 bonds (distance) P-C4' energy: -52.018 flat angles C4'-P-C4' energy: -44.763 flat angles P-C4'-P energy: -34.740 tors. eta vs tors. theta energy: -61.965 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -874.067256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.067256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.067256 (E_RNA) where: Base-Base interactions energy: -489.563 where: short stacking energy: -209.857 Base-Backbone interact. energy: 1.211 local terms energy: -250.714635 where: bonds (distance) C4'-P energy: -46.980 bonds (distance) P-C4' energy: -54.851 flat angles C4'-P-C4' energy: -51.662 flat angles P-C4'-P energy: -38.993 tors. eta vs tors. theta energy: -58.229 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -764.677447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.677447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.477447 (E_RNA) where: Base-Base interactions energy: -404.111 where: short stacking energy: -183.748 Base-Backbone interact. energy: 2.256 local terms energy: -229.622930 where: bonds (distance) C4'-P energy: -54.781 bonds (distance) P-C4' energy: -48.704 flat angles C4'-P-C4' energy: -50.258 flat angles P-C4'-P energy: -30.686 tors. eta vs tors. theta energy: -45.194 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -740.052379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.052379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.852379 (E_RNA) where: Base-Base interactions energy: -379.692 where: short stacking energy: -159.892 Base-Backbone interact. energy: -0.854 local terms energy: -226.305778 where: bonds (distance) C4'-P energy: -55.225 bonds (distance) P-C4' energy: -48.794 flat angles C4'-P-C4' energy: -52.481 flat angles P-C4'-P energy: -30.945 tors. eta vs tors. theta energy: -38.860 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -713.498566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.498566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.498566 (E_RNA) where: Base-Base interactions energy: -412.122 where: short stacking energy: -155.811 Base-Backbone interact. energy: -2.480 local terms energy: -163.895920 where: bonds (distance) C4'-P energy: -25.435 bonds (distance) P-C4' energy: -39.334 flat angles C4'-P-C4' energy: -34.854 flat angles P-C4'-P energy: -39.057 tors. eta vs tors. theta energy: -25.217 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -1101.127024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.127024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.127024 (E_RNA) where: Base-Base interactions energy: -672.039 where: short stacking energy: -251.373 Base-Backbone interact. energy: -1.574 local terms energy: -292.513813 where: bonds (distance) C4'-P energy: -58.131 bonds (distance) P-C4' energy: -59.284 flat angles C4'-P-C4' energy: -63.535 flat angles P-C4'-P energy: -38.928 tors. eta vs tors. theta energy: -72.637 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -1076.682096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.682096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.682096 (E_RNA) where: Base-Base interactions energy: -641.317 where: short stacking energy: -255.408 Base-Backbone interact. energy: -2.156 local terms energy: -298.208653 where: bonds (distance) C4'-P energy: -56.487 bonds (distance) P-C4' energy: -59.554 flat angles C4'-P-C4' energy: -64.616 flat angles P-C4'-P energy: -40.405 tors. eta vs tors. theta energy: -77.146 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -990.493320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.493320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.493320 (E_RNA) where: Base-Base interactions energy: -578.754 where: short stacking energy: -245.436 Base-Backbone interact. energy: -1.082 local terms energy: -275.657716 where: bonds (distance) C4'-P energy: -48.625 bonds (distance) P-C4' energy: -48.279 flat angles C4'-P-C4' energy: -62.741 flat angles P-C4'-P energy: -42.151 tors. eta vs tors. theta energy: -73.862 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -969.889005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.889005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.289005 (E_RNA) where: Base-Base interactions energy: -548.018 where: short stacking energy: -237.866 Base-Backbone interact. energy: -0.516 local terms energy: -291.754424 where: bonds (distance) C4'-P energy: -60.048 bonds (distance) P-C4' energy: -49.999 flat angles C4'-P-C4' energy: -63.126 flat angles P-C4'-P energy: -50.292 tors. eta vs tors. theta energy: -68.290 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -948.978702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.978702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.778702 (E_RNA) where: Base-Base interactions energy: -544.256 where: short stacking energy: -234.358 Base-Backbone interact. energy: -2.138 local terms energy: -269.384998 where: bonds (distance) C4'-P energy: -52.153 bonds (distance) P-C4' energy: -56.402 flat angles C4'-P-C4' energy: -55.546 flat angles P-C4'-P energy: -38.832 tors. eta vs tors. theta energy: -66.453 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -844.546169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.546169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.346169 (E_RNA) where: Base-Base interactions energy: -473.240 where: short stacking energy: -202.381 Base-Backbone interact. energy: -0.726 local terms energy: -237.380925 where: bonds (distance) C4'-P energy: -29.697 bonds (distance) P-C4' energy: -48.825 flat angles C4'-P-C4' energy: -54.423 flat angles P-C4'-P energy: -46.992 tors. eta vs tors. theta energy: -57.444 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -806.244783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.244783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.244783 (E_RNA) where: Base-Base interactions energy: -426.562 where: short stacking energy: -181.035 Base-Backbone interact. energy: 2.145 local terms energy: -246.827500 where: bonds (distance) C4'-P energy: -51.340 bonds (distance) P-C4' energy: -56.490 flat angles C4'-P-C4' energy: -50.356 flat angles P-C4'-P energy: -37.886 tors. eta vs tors. theta energy: -50.755 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -754.069537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.069537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.069537 (E_RNA) where: Base-Base interactions energy: -400.099 where: short stacking energy: -176.227 Base-Backbone interact. energy: 1.527 local terms energy: -220.497785 where: bonds (distance) C4'-P energy: -43.352 bonds (distance) P-C4' energy: -46.767 flat angles C4'-P-C4' energy: -54.998 flat angles P-C4'-P energy: -33.488 tors. eta vs tors. theta energy: -41.892 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -767.326723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.326723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.126723 (E_RNA) where: Base-Base interactions energy: -410.741 where: short stacking energy: -178.527 Base-Backbone interact. energy: 0.299 local terms energy: -223.684190 where: bonds (distance) C4'-P energy: -50.958 bonds (distance) P-C4' energy: -40.306 flat angles C4'-P-C4' energy: -56.147 flat angles P-C4'-P energy: -31.454 tors. eta vs tors. theta energy: -44.819 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -732.176506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.176506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.376506 (E_RNA) where: Base-Base interactions energy: -378.133 where: short stacking energy: -158.939 Base-Backbone interact. energy: -0.815 local terms energy: -216.428498 where: bonds (distance) C4'-P energy: -47.870 bonds (distance) P-C4' energy: -59.864 flat angles C4'-P-C4' energy: -48.478 flat angles P-C4'-P energy: -25.611 tors. eta vs tors. theta energy: -34.605 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -1110.687757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.687757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.687757 (E_RNA) where: Base-Base interactions energy: -673.201 where: short stacking energy: -254.175 Base-Backbone interact. energy: -1.612 local terms energy: -300.874958 where: bonds (distance) C4'-P energy: -60.102 bonds (distance) P-C4' energy: -57.827 flat angles C4'-P-C4' energy: -64.562 flat angles P-C4'-P energy: -44.319 tors. eta vs tors. theta energy: -74.066 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -1057.515515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.515515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.315515 (E_RNA) where: Base-Base interactions energy: -645.896 where: short stacking energy: -255.847 Base-Backbone interact. energy: -1.385 local terms energy: -277.035413 where: bonds (distance) C4'-P energy: -53.433 bonds (distance) P-C4' energy: -53.883 flat angles C4'-P-C4' energy: -53.753 flat angles P-C4'-P energy: -38.745 tors. eta vs tors. theta energy: -77.221 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -985.879388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.879388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.879388 (E_RNA) where: Base-Base interactions energy: -575.464 where: short stacking energy: -242.033 Base-Backbone interact. energy: -0.957 local terms energy: -274.458921 where: bonds (distance) C4'-P energy: -53.038 bonds (distance) P-C4' energy: -49.179 flat angles C4'-P-C4' energy: -66.524 flat angles P-C4'-P energy: -40.470 tors. eta vs tors. theta energy: -65.248 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -958.279792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.279792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.479792 (E_RNA) where: Base-Base interactions energy: -555.731 where: short stacking energy: -241.821 Base-Backbone interact. energy: 1.174 local terms energy: -266.921937 where: bonds (distance) C4'-P energy: -52.231 bonds (distance) P-C4' energy: -51.585 flat angles C4'-P-C4' energy: -63.254 flat angles P-C4'-P energy: -39.045 tors. eta vs tors. theta energy: -60.806 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -958.171099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.171099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.171099 (E_RNA) where: Base-Base interactions energy: -562.762 where: short stacking energy: -248.527 Base-Backbone interact. energy: -0.656 local terms energy: -259.753359 where: bonds (distance) C4'-P energy: -46.710 bonds (distance) P-C4' energy: -38.629 flat angles C4'-P-C4' energy: -66.357 flat angles P-C4'-P energy: -33.739 tors. eta vs tors. theta energy: -74.319 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -853.372350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.372350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.172350 (E_RNA) where: Base-Base interactions energy: -476.350 where: short stacking energy: -206.335 Base-Backbone interact. energy: -0.795 local terms energy: -243.027073 where: bonds (distance) C4'-P energy: -35.172 bonds (distance) P-C4' energy: -48.051 flat angles C4'-P-C4' energy: -56.602 flat angles P-C4'-P energy: -39.260 tors. eta vs tors. theta energy: -63.942 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -790.279586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.279586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.279586 (E_RNA) where: Base-Base interactions energy: -435.911 where: short stacking energy: -193.495 Base-Backbone interact. energy: -0.656 local terms energy: -218.712357 where: bonds (distance) C4'-P energy: -38.295 bonds (distance) P-C4' energy: -50.068 flat angles C4'-P-C4' energy: -51.767 flat angles P-C4'-P energy: -30.136 tors. eta vs tors. theta energy: -48.447 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -763.582737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.582737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.382737 (E_RNA) where: Base-Base interactions energy: -415.103 where: short stacking energy: -173.461 Base-Backbone interact. energy: -0.197 local terms energy: -215.082563 where: bonds (distance) C4'-P energy: -45.283 bonds (distance) P-C4' energy: -47.948 flat angles C4'-P-C4' energy: -56.533 flat angles P-C4'-P energy: -26.206 tors. eta vs tors. theta energy: -39.112 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -752.433155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.433155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.833155 (E_RNA) where: Base-Base interactions energy: -421.721 where: short stacking energy: -181.475 Base-Backbone interact. energy: -0.569 local terms energy: -200.543608 where: bonds (distance) C4'-P energy: -40.350 bonds (distance) P-C4' energy: -36.687 flat angles C4'-P-C4' energy: -50.712 flat angles P-C4'-P energy: -25.162 tors. eta vs tors. theta energy: -47.632 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -712.507608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.507608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.107608 (E_RNA) where: Base-Base interactions energy: -371.702 where: short stacking energy: -164.074 Base-Backbone interact. energy: -2.010 local terms energy: -207.395557 where: bonds (distance) C4'-P energy: -45.220 bonds (distance) P-C4' energy: -43.534 flat angles C4'-P-C4' energy: -48.466 flat angles P-C4'-P energy: -31.277 tors. eta vs tors. theta energy: -38.898 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -1091.878639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.878639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.878639 (E_RNA) where: Base-Base interactions energy: -649.887 where: short stacking energy: -260.020 Base-Backbone interact. energy: -0.952 local terms energy: -306.039859 where: bonds (distance) C4'-P energy: -59.991 bonds (distance) P-C4' energy: -64.998 flat angles C4'-P-C4' energy: -64.994 flat angles P-C4'-P energy: -46.238 tors. eta vs tors. theta energy: -69.820 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -1084.860263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.860263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.860263 (E_RNA) where: Base-Base interactions energy: -645.635 where: short stacking energy: -259.960 Base-Backbone interact. energy: -0.968 local terms energy: -303.256968 where: bonds (distance) C4'-P energy: -55.929 bonds (distance) P-C4' energy: -59.914 flat angles C4'-P-C4' energy: -61.506 flat angles P-C4'-P energy: -48.594 tors. eta vs tors. theta energy: -77.315 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -1007.526918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.526918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.726918 (E_RNA) where: Base-Base interactions energy: -585.518 where: short stacking energy: -261.235 Base-Backbone interact. energy: -0.273 local terms energy: -284.935897 where: bonds (distance) C4'-P energy: -42.839 bonds (distance) P-C4' energy: -59.113 flat angles C4'-P-C4' energy: -63.491 flat angles P-C4'-P energy: -41.161 tors. eta vs tors. theta energy: -78.332 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -932.400210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.400210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.200210 (E_RNA) where: Base-Base interactions energy: -529.156 where: short stacking energy: -226.642 Base-Backbone interact. energy: 0.420 local terms energy: -270.464300 where: bonds (distance) C4'-P energy: -55.958 bonds (distance) P-C4' energy: -62.564 flat angles C4'-P-C4' energy: -55.799 flat angles P-C4'-P energy: -31.979 tors. eta vs tors. theta energy: -64.164 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -928.781162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.781162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.581162 (E_RNA) where: Base-Base interactions energy: -542.617 where: short stacking energy: -217.853 Base-Backbone interact. energy: -0.173 local terms energy: -252.791514 where: bonds (distance) C4'-P energy: -53.122 bonds (distance) P-C4' energy: -44.260 flat angles C4'-P-C4' energy: -60.325 flat angles P-C4'-P energy: -29.953 tors. eta vs tors. theta energy: -65.132 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -855.730578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.730578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.530578 (E_RNA) where: Base-Base interactions energy: -477.477 where: short stacking energy: -211.585 Base-Backbone interact. energy: -1.094 local terms energy: -243.959425 where: bonds (distance) C4'-P energy: -47.683 bonds (distance) P-C4' energy: -57.736 flat angles C4'-P-C4' energy: -55.538 flat angles P-C4'-P energy: -33.410 tors. eta vs tors. theta energy: -49.593 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -782.187481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.187481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.787481 (E_RNA) where: Base-Base interactions energy: -436.689 where: short stacking energy: -189.849 Base-Backbone interact. energy: -0.370 local terms energy: -213.727882 where: bonds (distance) C4'-P energy: -47.732 bonds (distance) P-C4' energy: -34.666 flat angles C4'-P-C4' energy: -50.525 flat angles P-C4'-P energy: -40.310 tors. eta vs tors. theta energy: -40.495 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -773.812714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.812714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.612714 (E_RNA) where: Base-Base interactions energy: -428.053 where: short stacking energy: -181.671 Base-Backbone interact. energy: -0.571 local terms energy: -211.988338 where: bonds (distance) C4'-P energy: -51.795 bonds (distance) P-C4' energy: -45.103 flat angles C4'-P-C4' energy: -41.353 flat angles P-C4'-P energy: -37.279 tors. eta vs tors. theta energy: -36.458 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -793.882811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.882811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.282811 (E_RNA) where: Base-Base interactions energy: -449.654 where: short stacking energy: -188.779 Base-Backbone interact. energy: 3.738 local terms energy: -218.366066 where: bonds (distance) C4'-P energy: -37.609 bonds (distance) P-C4' energy: -52.832 flat angles C4'-P-C4' energy: -45.780 flat angles P-C4'-P energy: -35.348 tors. eta vs tors. theta energy: -46.796 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -761.320801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.320801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.320801 (E_RNA) where: Base-Base interactions energy: -412.766 where: short stacking energy: -169.458 Base-Backbone interact. energy: -0.334 local terms energy: -213.220490 where: bonds (distance) C4'-P energy: -44.632 bonds (distance) P-C4' energy: -50.015 flat angles C4'-P-C4' energy: -51.407 flat angles P-C4'-P energy: -25.515 tors. eta vs tors. theta energy: -41.651 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -1066.994544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.994544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.994544 (E_RNA) where: Base-Base interactions energy: -645.422 where: short stacking energy: -253.573 Base-Backbone interact. energy: -0.908 local terms energy: -285.664381 where: bonds (distance) C4'-P energy: -63.348 bonds (distance) P-C4' energy: -52.619 flat angles C4'-P-C4' energy: -57.098 flat angles P-C4'-P energy: -38.730 tors. eta vs tors. theta energy: -73.869 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -1063.560501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.560501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.360501 (E_RNA) where: Base-Base interactions energy: -652.047 where: short stacking energy: -263.608 Base-Backbone interact. energy: -1.256 local terms energy: -277.058387 where: bonds (distance) C4'-P energy: -53.967 bonds (distance) P-C4' energy: -51.044 flat angles C4'-P-C4' energy: -61.169 flat angles P-C4'-P energy: -37.511 tors. eta vs tors. theta energy: -73.367 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -1007.251334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.251334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.251334 (E_RNA) where: Base-Base interactions energy: -584.639 where: short stacking energy: -246.859 Base-Backbone interact. energy: -0.527 local terms energy: -287.085504 where: bonds (distance) C4'-P energy: -50.042 bonds (distance) P-C4' energy: -50.599 flat angles C4'-P-C4' energy: -66.178 flat angles P-C4'-P energy: -45.831 tors. eta vs tors. theta energy: -74.436 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -910.582237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.582237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.782237 (E_RNA) where: Base-Base interactions energy: -515.133 where: short stacking energy: -240.191 Base-Backbone interact. energy: -0.501 local terms energy: -258.148361 where: bonds (distance) C4'-P energy: -53.886 bonds (distance) P-C4' energy: -56.048 flat angles C4'-P-C4' energy: -62.637 flat angles P-C4'-P energy: -26.233 tors. eta vs tors. theta energy: -59.345 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -928.227145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.227145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.227145 (E_RNA) where: Base-Base interactions energy: -529.900 where: short stacking energy: -221.715 Base-Backbone interact. energy: -0.640 local terms energy: -262.687230 where: bonds (distance) C4'-P energy: -52.988 bonds (distance) P-C4' energy: -61.614 flat angles C4'-P-C4' energy: -54.092 flat angles P-C4'-P energy: -36.251 tors. eta vs tors. theta energy: -57.743 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -890.001012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.001012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.001012 (E_RNA) where: Base-Base interactions energy: -508.578 where: short stacking energy: -217.844 Base-Backbone interact. energy: 5.474 local terms energy: -251.896632 where: bonds (distance) C4'-P energy: -52.250 bonds (distance) P-C4' energy: -46.274 flat angles C4'-P-C4' energy: -54.581 flat angles P-C4'-P energy: -38.922 tors. eta vs tors. theta energy: -59.870 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -825.704483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.704483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.704483 (E_RNA) where: Base-Base interactions energy: -450.757 where: short stacking energy: -190.538 Base-Backbone interact. energy: -0.084 local terms energy: -239.863379 where: bonds (distance) C4'-P energy: -40.647 bonds (distance) P-C4' energy: -54.986 flat angles C4'-P-C4' energy: -51.180 flat angles P-C4'-P energy: -43.483 tors. eta vs tors. theta energy: -49.568 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -841.588793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.588793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.388793 (E_RNA) where: Base-Base interactions energy: -466.829 where: short stacking energy: -206.342 Base-Backbone interact. energy: -0.969 local terms energy: -240.591374 where: bonds (distance) C4'-P energy: -38.309 bonds (distance) P-C4' energy: -58.595 flat angles C4'-P-C4' energy: -58.024 flat angles P-C4'-P energy: -35.296 tors. eta vs tors. theta energy: -50.368 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -769.202958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.202958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.402958 (E_RNA) where: Base-Base interactions energy: -419.526 where: short stacking energy: -189.567 Base-Backbone interact. energy: -0.038 local terms energy: -212.838186 where: bonds (distance) C4'-P energy: -38.636 bonds (distance) P-C4' energy: -42.158 flat angles C4'-P-C4' energy: -62.022 flat angles P-C4'-P energy: -20.180 tors. eta vs tors. theta energy: -49.842 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -700.324706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.324706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.924706 (E_RNA) where: Base-Base interactions energy: -365.901 where: short stacking energy: -148.851 Base-Backbone interact. energy: 0.463 local terms energy: -203.486702 where: bonds (distance) C4'-P energy: -40.143 bonds (distance) P-C4' energy: -49.530 flat angles C4'-P-C4' energy: -43.727 flat angles P-C4'-P energy: -35.578 tors. eta vs tors. theta energy: -34.508 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -1092.503470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.503470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.703470 (E_RNA) where: Base-Base interactions energy: -655.428 where: short stacking energy: -268.820 Base-Backbone interact. energy: -1.781 local terms energy: -298.493936 where: bonds (distance) C4'-P energy: -58.849 bonds (distance) P-C4' energy: -52.848 flat angles C4'-P-C4' energy: -59.258 flat angles P-C4'-P energy: -48.670 tors. eta vs tors. theta energy: -78.870 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -1050.947948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.947948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.947948 (E_RNA) where: Base-Base interactions energy: -629.285 where: short stacking energy: -253.530 Base-Backbone interact. energy: -1.851 local terms energy: -284.812394 where: bonds (distance) C4'-P energy: -55.714 bonds (distance) P-C4' energy: -51.888 flat angles C4'-P-C4' energy: -67.854 flat angles P-C4'-P energy: -41.318 tors. eta vs tors. theta energy: -68.039 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -997.975593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.975593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.975593 (E_RNA) where: Base-Base interactions energy: -581.579 where: short stacking energy: -252.521 Base-Backbone interact. energy: -1.204 local terms energy: -280.192997 where: bonds (distance) C4'-P energy: -52.459 bonds (distance) P-C4' energy: -60.807 flat angles C4'-P-C4' energy: -58.327 flat angles P-C4'-P energy: -39.411 tors. eta vs tors. theta energy: -69.189 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -958.128901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.128901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.128901 (E_RNA) where: Base-Base interactions energy: -561.809 where: short stacking energy: -248.005 Base-Backbone interact. energy: -0.285 local terms energy: -261.035011 where: bonds (distance) C4'-P energy: -45.873 bonds (distance) P-C4' energy: -53.400 flat angles C4'-P-C4' energy: -55.492 flat angles P-C4'-P energy: -33.824 tors. eta vs tors. theta energy: -72.445 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -937.923609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.923609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.923609 (E_RNA) where: Base-Base interactions energy: -531.236 where: short stacking energy: -229.723 Base-Backbone interact. energy: -1.457 local terms energy: -270.230983 where: bonds (distance) C4'-P energy: -51.237 bonds (distance) P-C4' energy: -57.993 flat angles C4'-P-C4' energy: -54.413 flat angles P-C4'-P energy: -40.211 tors. eta vs tors. theta energy: -66.378 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -864.464796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.464796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.264796 (E_RNA) where: Base-Base interactions energy: -495.639 where: short stacking energy: -189.889 Base-Backbone interact. energy: -0.327 local terms energy: -235.298557 where: bonds (distance) C4'-P energy: -52.516 bonds (distance) P-C4' energy: -44.158 flat angles C4'-P-C4' energy: -55.002 flat angles P-C4'-P energy: -39.058 tors. eta vs tors. theta energy: -44.565 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -816.234433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.234433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.834433 (E_RNA) where: Base-Base interactions energy: -452.596 where: short stacking energy: -183.814 Base-Backbone interact. energy: -2.144 local terms energy: -230.094532 where: bonds (distance) C4'-P energy: -35.356 bonds (distance) P-C4' energy: -61.361 flat angles C4'-P-C4' energy: -52.248 flat angles P-C4'-P energy: -32.000 tors. eta vs tors. theta energy: -49.131 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -792.656810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.656810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.456810 (E_RNA) where: Base-Base interactions energy: -433.164 where: short stacking energy: -178.767 Base-Backbone interact. energy: -0.452 local terms energy: -225.841400 where: bonds (distance) C4'-P energy: -42.566 bonds (distance) P-C4' energy: -44.317 flat angles C4'-P-C4' energy: -59.600 flat angles P-C4'-P energy: -33.191 tors. eta vs tors. theta energy: -46.168 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -742.703753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.703753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.503753 (E_RNA) where: Base-Base interactions energy: -397.637 where: short stacking energy: -175.229 Base-Backbone interact. energy: -0.367 local terms energy: -220.499692 where: bonds (distance) C4'-P energy: -58.922 bonds (distance) P-C4' energy: -39.098 flat angles C4'-P-C4' energy: -49.481 flat angles P-C4'-P energy: -30.583 tors. eta vs tors. theta energy: -42.416 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -661.147505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.147505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.147505 (E_RNA) where: Base-Base interactions energy: -343.401 where: short stacking energy: -133.882 Base-Backbone interact. energy: 0.372 local terms energy: -192.118012 where: bonds (distance) C4'-P energy: -44.962 bonds (distance) P-C4' energy: -48.931 flat angles C4'-P-C4' energy: -44.991 flat angles P-C4'-P energy: -19.981 tors. eta vs tors. theta energy: -33.253 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -1117.060271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.060271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.260271 (E_RNA) where: Base-Base interactions energy: -686.895 where: short stacking energy: -255.728 Base-Backbone interact. energy: -0.920 local terms energy: -292.444862 where: bonds (distance) C4'-P energy: -54.618 bonds (distance) P-C4' energy: -63.811 flat angles C4'-P-C4' energy: -62.206 flat angles P-C4'-P energy: -37.377 tors. eta vs tors. theta energy: -74.434 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -1052.069074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.069074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.269074 (E_RNA) where: Base-Base interactions energy: -628.933 where: short stacking energy: -243.241 Base-Backbone interact. energy: -1.493 local terms energy: -284.842575 where: bonds (distance) C4'-P energy: -50.757 bonds (distance) P-C4' energy: -56.728 flat angles C4'-P-C4' energy: -60.791 flat angles P-C4'-P energy: -40.701 tors. eta vs tors. theta energy: -75.866 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -1010.199534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.199534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.199534 (E_RNA) where: Base-Base interactions energy: -574.504 where: short stacking energy: -243.556 Base-Backbone interact. energy: -0.721 local terms energy: -299.974402 where: bonds (distance) C4'-P energy: -59.801 bonds (distance) P-C4' energy: -63.835 flat angles C4'-P-C4' energy: -65.102 flat angles P-C4'-P energy: -38.004 tors. eta vs tors. theta energy: -73.232 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -971.844992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.844992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.844992 (E_RNA) where: Base-Base interactions energy: -549.689 where: short stacking energy: -249.436 Base-Backbone interact. energy: 1.343 local terms energy: -288.498580 where: bonds (distance) C4'-P energy: -48.025 bonds (distance) P-C4' energy: -57.183 flat angles C4'-P-C4' energy: -60.835 flat angles P-C4'-P energy: -43.004 tors. eta vs tors. theta energy: -79.452 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -883.428272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.428272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.628272 (E_RNA) where: Base-Base interactions energy: -486.579 where: short stacking energy: -203.026 Base-Backbone interact. energy: -1.683 local terms energy: -258.366816 where: bonds (distance) C4'-P energy: -53.771 bonds (distance) P-C4' energy: -50.901 flat angles C4'-P-C4' energy: -57.429 flat angles P-C4'-P energy: -41.426 tors. eta vs tors. theta energy: -54.839 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -850.386296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.386296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.386296 (E_RNA) where: Base-Base interactions energy: -476.240 where: short stacking energy: -211.595 Base-Backbone interact. energy: -0.222 local terms energy: -238.924063 where: bonds (distance) C4'-P energy: -37.547 bonds (distance) P-C4' energy: -38.703 flat angles C4'-P-C4' energy: -57.889 flat angles P-C4'-P energy: -40.150 tors. eta vs tors. theta energy: -64.635 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -835.100509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.100509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.300509 (E_RNA) where: Base-Base interactions energy: -476.496 where: short stacking energy: -192.555 Base-Backbone interact. energy: -0.868 local terms energy: -229.936292 where: bonds (distance) C4'-P energy: -52.118 bonds (distance) P-C4' energy: -45.401 flat angles C4'-P-C4' energy: -48.731 flat angles P-C4'-P energy: -34.728 tors. eta vs tors. theta energy: -48.958 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -764.870203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.870203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.070203 (E_RNA) where: Base-Base interactions energy: -407.334 where: short stacking energy: -178.024 Base-Backbone interact. energy: -0.067 local terms energy: -220.669667 where: bonds (distance) C4'-P energy: -50.591 bonds (distance) P-C4' energy: -43.844 flat angles C4'-P-C4' energy: -53.254 flat angles P-C4'-P energy: -27.424 tors. eta vs tors. theta energy: -45.557 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -752.560053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.560053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.760053 (E_RNA) where: Base-Base interactions energy: -407.882 where: short stacking energy: -155.672 Base-Backbone interact. energy: -0.790 local terms energy: -216.088842 where: bonds (distance) C4'-P energy: -52.616 bonds (distance) P-C4' energy: -57.051 flat angles C4'-P-C4' energy: -45.893 flat angles P-C4'-P energy: -20.301 tors. eta vs tors. theta energy: -40.227 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -723.713939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.713939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.513939 (E_RNA) where: Base-Base interactions energy: -410.059 where: short stacking energy: -175.163 Base-Backbone interact. energy: 2.433 local terms energy: -182.887810 where: bonds (distance) C4'-P energy: -22.113 bonds (distance) P-C4' energy: -40.933 flat angles C4'-P-C4' energy: -50.424 flat angles P-C4'-P energy: -18.766 tors. eta vs tors. theta energy: -50.652 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -1117.913414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.913414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.913414 (E_RNA) where: Base-Base interactions energy: -687.363 where: short stacking energy: -265.261 Base-Backbone interact. energy: -0.854 local terms energy: -294.696302 where: bonds (distance) C4'-P energy: -57.320 bonds (distance) P-C4' energy: -58.915 flat angles C4'-P-C4' energy: -61.322 flat angles P-C4'-P energy: -45.767 tors. eta vs tors. theta energy: -71.372 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -1041.298823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.298823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.298823 (E_RNA) where: Base-Base interactions energy: -629.211 where: short stacking energy: -261.194 Base-Backbone interact. energy: -1.001 local terms energy: -276.087318 where: bonds (distance) C4'-P energy: -42.264 bonds (distance) P-C4' energy: -52.180 flat angles C4'-P-C4' energy: -60.127 flat angles P-C4'-P energy: -43.954 tors. eta vs tors. theta energy: -77.561 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -1011.175496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.175496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.375496 (E_RNA) where: Base-Base interactions energy: -587.051 where: short stacking energy: -265.458 Base-Backbone interact. energy: 0.634 local terms energy: -287.957890 where: bonds (distance) C4'-P energy: -51.408 bonds (distance) P-C4' energy: -55.928 flat angles C4'-P-C4' energy: -60.778 flat angles P-C4'-P energy: -39.884 tors. eta vs tors. theta energy: -79.961 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -965.576981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.576981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.176981 (E_RNA) where: Base-Base interactions energy: -567.179 where: short stacking energy: -235.740 Base-Backbone interact. energy: -0.253 local terms energy: -266.744786 where: bonds (distance) C4'-P energy: -51.542 bonds (distance) P-C4' energy: -47.325 flat angles C4'-P-C4' energy: -57.967 flat angles P-C4'-P energy: -36.983 tors. eta vs tors. theta energy: -72.928 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -886.735616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.735616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.935616 (E_RNA) where: Base-Base interactions energy: -494.823 where: short stacking energy: -214.550 Base-Backbone interact. energy: 1.211 local terms energy: -256.323047 where: bonds (distance) C4'-P energy: -49.402 bonds (distance) P-C4' energy: -53.758 flat angles C4'-P-C4' energy: -50.421 flat angles P-C4'-P energy: -36.540 tors. eta vs tors. theta energy: -66.201 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -866.634232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.634232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.434232 (E_RNA) where: Base-Base interactions energy: -471.941 where: short stacking energy: -208.327 Base-Backbone interact. energy: -0.191 local terms energy: -261.302536 where: bonds (distance) C4'-P energy: -51.235 bonds (distance) P-C4' energy: -58.562 flat angles C4'-P-C4' energy: -55.152 flat angles P-C4'-P energy: -40.751 tors. eta vs tors. theta energy: -55.603 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -776.384529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.384529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.384529 (E_RNA) where: Base-Base interactions energy: -421.443 where: short stacking energy: -157.414 Base-Backbone interact. energy: -1.163 local terms energy: -218.778486 where: bonds (distance) C4'-P energy: -43.149 bonds (distance) P-C4' energy: -56.912 flat angles C4'-P-C4' energy: -54.361 flat angles P-C4'-P energy: -24.130 tors. eta vs tors. theta energy: -40.227 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -744.342861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.342861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.542861 (E_RNA) where: Base-Base interactions energy: -387.297 where: short stacking energy: -139.234 Base-Backbone interact. energy: -0.337 local terms energy: -219.908922 where: bonds (distance) C4'-P energy: -44.922 bonds (distance) P-C4' energy: -52.733 flat angles C4'-P-C4' energy: -55.697 flat angles P-C4'-P energy: -37.951 tors. eta vs tors. theta energy: -28.607 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -776.322883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.322883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.922883 (E_RNA) where: Base-Base interactions energy: -423.542 where: short stacking energy: -177.468 Base-Backbone interact. energy: 1.240 local terms energy: -222.620311 where: bonds (distance) C4'-P energy: -53.013 bonds (distance) P-C4' energy: -46.827 flat angles C4'-P-C4' energy: -46.746 flat angles P-C4'-P energy: -32.415 tors. eta vs tors. theta energy: -43.620 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -726.866878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.866878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.866878 (E_RNA) where: Base-Base interactions energy: -374.338 where: short stacking energy: -167.909 Base-Backbone interact. energy: 4.147 local terms energy: -221.676052 where: bonds (distance) C4'-P energy: -37.695 bonds (distance) P-C4' energy: -49.824 flat angles C4'-P-C4' energy: -47.794 flat angles P-C4'-P energy: -34.799 tors. eta vs tors. theta energy: -51.563 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -1100.707693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.707693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.507693 (E_RNA) where: Base-Base interactions energy: -663.441 where: short stacking energy: -259.933 Base-Backbone interact. energy: -2.500 local terms energy: -301.566994 where: bonds (distance) C4'-P energy: -58.743 bonds (distance) P-C4' energy: -66.506 flat angles C4'-P-C4' energy: -63.513 flat angles P-C4'-P energy: -34.707 tors. eta vs tors. theta energy: -78.097 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -1040.643541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.643541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.643541 (E_RNA) where: Base-Base interactions energy: -612.154 where: short stacking energy: -273.084 Base-Backbone interact. energy: 2.476 local terms energy: -295.966155 where: bonds (distance) C4'-P energy: -52.343 bonds (distance) P-C4' energy: -59.227 flat angles C4'-P-C4' energy: -65.734 flat angles P-C4'-P energy: -42.786 tors. eta vs tors. theta energy: -75.876 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -1024.317258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.317258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.517258 (E_RNA) where: Base-Base interactions energy: -605.794 where: short stacking energy: -249.057 Base-Backbone interact. energy: -0.125 local terms energy: -281.597896 where: bonds (distance) C4'-P energy: -56.347 bonds (distance) P-C4' energy: -47.470 flat angles C4'-P-C4' energy: -59.762 flat angles P-C4'-P energy: -44.729 tors. eta vs tors. theta energy: -73.290 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -967.999988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.999988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.799988 (E_RNA) where: Base-Base interactions energy: -562.637 where: short stacking energy: -248.182 Base-Backbone interact. energy: -1.969 local terms energy: -270.193662 where: bonds (distance) C4'-P energy: -54.120 bonds (distance) P-C4' energy: -52.923 flat angles C4'-P-C4' energy: -50.009 flat angles P-C4'-P energy: -38.831 tors. eta vs tors. theta energy: -74.310 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -872.917011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.917011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.717011 (E_RNA) where: Base-Base interactions energy: -499.368 where: short stacking energy: -208.420 Base-Backbone interact. energy: 2.992 local terms energy: -243.341170 where: bonds (distance) C4'-P energy: -48.646 bonds (distance) P-C4' energy: -50.045 flat angles C4'-P-C4' energy: -59.307 flat angles P-C4'-P energy: -32.973 tors. eta vs tors. theta energy: -52.370 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -902.974561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.974561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.574561 (E_RNA) where: Base-Base interactions energy: -511.256 where: short stacking energy: -215.806 Base-Backbone interact. energy: 2.274 local terms energy: -262.592086 where: bonds (distance) C4'-P energy: -57.658 bonds (distance) P-C4' energy: -59.201 flat angles C4'-P-C4' energy: -51.947 flat angles P-C4'-P energy: -31.658 tors. eta vs tors. theta energy: -62.128 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -785.523352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.523352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.523352 (E_RNA) where: Base-Base interactions energy: -426.012 where: short stacking energy: -187.142 Base-Backbone interact. energy: 0.037 local terms energy: -224.548752 where: bonds (distance) C4'-P energy: -50.287 bonds (distance) P-C4' energy: -50.282 flat angles C4'-P-C4' energy: -51.892 flat angles P-C4'-P energy: -24.746 tors. eta vs tors. theta energy: -47.342 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -769.487306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.487306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.287306 (E_RNA) where: Base-Base interactions energy: -418.969 where: short stacking energy: -185.711 Base-Backbone interact. energy: -1.502 local terms energy: -215.816505 where: bonds (distance) C4'-P energy: -46.711 bonds (distance) P-C4' energy: -54.493 flat angles C4'-P-C4' energy: -45.492 flat angles P-C4'-P energy: -31.903 tors. eta vs tors. theta energy: -37.217 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -735.400565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.400565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.400565 (E_RNA) where: Base-Base interactions energy: -391.485 where: short stacking energy: -170.451 Base-Backbone interact. energy: 0.367 local terms energy: -209.281955 where: bonds (distance) C4'-P energy: -43.699 bonds (distance) P-C4' energy: -41.792 flat angles C4'-P-C4' energy: -49.848 flat angles P-C4'-P energy: -36.498 tors. eta vs tors. theta energy: -37.445 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -742.209391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.209391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.209391 (E_RNA) where: Base-Base interactions energy: -404.246 where: short stacking energy: -175.438 Base-Backbone interact. energy: 6.520 local terms energy: -209.483567 where: bonds (distance) C4'-P energy: -40.480 bonds (distance) P-C4' energy: -53.218 flat angles C4'-P-C4' energy: -40.846 flat angles P-C4'-P energy: -29.858 tors. eta vs tors. theta energy: -45.082 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -1120.119028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.119028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.519028 (E_RNA) where: Base-Base interactions energy: -695.798 where: short stacking energy: -269.459 Base-Backbone interact. energy: 1.085 local terms energy: -295.805795 where: bonds (distance) C4'-P energy: -54.370 bonds (distance) P-C4' energy: -54.970 flat angles C4'-P-C4' energy: -65.234 flat angles P-C4'-P energy: -40.555 tors. eta vs tors. theta energy: -80.677 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -1021.626023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.626023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.426023 (E_RNA) where: Base-Base interactions energy: -584.442 where: short stacking energy: -259.396 Base-Backbone interact. energy: -2.381 local terms energy: -301.603513 where: bonds (distance) C4'-P energy: -58.257 bonds (distance) P-C4' energy: -50.326 flat angles C4'-P-C4' energy: -63.807 flat angles P-C4'-P energy: -46.785 tors. eta vs tors. theta energy: -82.428 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -984.018506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.018506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.218506 (E_RNA) where: Base-Base interactions energy: -575.280 where: short stacking energy: -237.447 Base-Backbone interact. energy: -1.438 local terms energy: -270.499790 where: bonds (distance) C4'-P energy: -54.347 bonds (distance) P-C4' energy: -54.921 flat angles C4'-P-C4' energy: -50.594 flat angles P-C4'-P energy: -42.838 tors. eta vs tors. theta energy: -67.800 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -988.295664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.295664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.295664 (E_RNA) where: Base-Base interactions energy: -581.820 where: short stacking energy: -226.715 Base-Backbone interact. energy: -0.721 local terms energy: -270.754504 where: bonds (distance) C4'-P energy: -52.161 bonds (distance) P-C4' energy: -54.962 flat angles C4'-P-C4' energy: -58.401 flat angles P-C4'-P energy: -39.705 tors. eta vs tors. theta energy: -65.524 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -902.930083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.930083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.130083 (E_RNA) where: Base-Base interactions energy: -528.021 where: short stacking energy: -211.704 Base-Backbone interact. energy: -1.329 local terms energy: -245.779533 where: bonds (distance) C4'-P energy: -35.211 bonds (distance) P-C4' energy: -58.502 flat angles C4'-P-C4' energy: -53.838 flat angles P-C4'-P energy: -45.232 tors. eta vs tors. theta energy: -52.997 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -855.072090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.072090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.072090 (E_RNA) where: Base-Base interactions energy: -492.785 where: short stacking energy: -214.306 Base-Backbone interact. energy: -0.735 local terms energy: -226.552865 where: bonds (distance) C4'-P energy: -39.096 bonds (distance) P-C4' energy: -49.648 flat angles C4'-P-C4' energy: -53.753 flat angles P-C4'-P energy: -34.659 tors. eta vs tors. theta energy: -49.397 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -820.039365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.039365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.039365 (E_RNA) where: Base-Base interactions energy: -463.574 where: short stacking energy: -202.236 Base-Backbone interact. energy: 0.025 local terms energy: -221.490515 where: bonds (distance) C4'-P energy: -42.502 bonds (distance) P-C4' energy: -44.483 flat angles C4'-P-C4' energy: -59.963 flat angles P-C4'-P energy: -23.278 tors. eta vs tors. theta energy: -51.264 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -802.729389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.729389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.729389 (E_RNA) where: Base-Base interactions energy: -447.814 where: short stacking energy: -186.411 Base-Backbone interact. energy: -0.438 local terms energy: -228.476684 where: bonds (distance) C4'-P energy: -42.941 bonds (distance) P-C4' energy: -51.645 flat angles C4'-P-C4' energy: -52.317 flat angles P-C4'-P energy: -35.004 tors. eta vs tors. theta energy: -46.570 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -747.434218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.434218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.234218 (E_RNA) where: Base-Base interactions energy: -399.341 where: short stacking energy: -167.818 Base-Backbone interact. energy: -0.675 local terms energy: -214.217994 where: bonds (distance) C4'-P energy: -44.954 bonds (distance) P-C4' energy: -46.304 flat angles C4'-P-C4' energy: -50.998 flat angles P-C4'-P energy: -32.344 tors. eta vs tors. theta energy: -39.617 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -718.463691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.463691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.463691 (E_RNA) where: Base-Base interactions energy: -389.174 where: short stacking energy: -159.669 Base-Backbone interact. energy: -2.131 local terms energy: -192.157716 where: bonds (distance) C4'-P energy: -41.250 bonds (distance) P-C4' energy: -42.483 flat angles C4'-P-C4' energy: -50.791 flat angles P-C4'-P energy: -29.811 tors. eta vs tors. theta energy: -27.823 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -1126.402169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.402169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.602169 (E_RNA) where: Base-Base interactions energy: -710.654 where: short stacking energy: -256.826 Base-Backbone interact. energy: -0.919 local terms energy: -278.028794 where: bonds (distance) C4'-P energy: -50.020 bonds (distance) P-C4' energy: -59.555 flat angles C4'-P-C4' energy: -64.393 flat angles P-C4'-P energy: -30.187 tors. eta vs tors. theta energy: -73.873 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -997.879559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.879559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.079559 (E_RNA) where: Base-Base interactions energy: -577.600 where: short stacking energy: -245.143 Base-Backbone interact. energy: -0.720 local terms energy: -282.760164 where: bonds (distance) C4'-P energy: -53.450 bonds (distance) P-C4' energy: -51.590 flat angles C4'-P-C4' energy: -66.760 flat angles P-C4'-P energy: -37.573 tors. eta vs tors. theta energy: -73.387 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -997.315763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.315763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.515763 (E_RNA) where: Base-Base interactions energy: -586.992 where: short stacking energy: -255.614 Base-Backbone interact. energy: 0.425 local terms energy: -282.948856 where: bonds (distance) C4'-P energy: -56.468 bonds (distance) P-C4' energy: -58.032 flat angles C4'-P-C4' energy: -63.235 flat angles P-C4'-P energy: -38.712 tors. eta vs tors. theta energy: -66.502 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -988.335133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.335133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.335133 (E_RNA) where: Base-Base interactions energy: -592.608 where: short stacking energy: -231.461 Base-Backbone interact. energy: 1.538 local terms energy: -262.265267 where: bonds (distance) C4'-P energy: -48.559 bonds (distance) P-C4' energy: -49.106 flat angles C4'-P-C4' energy: -59.327 flat angles P-C4'-P energy: -34.305 tors. eta vs tors. theta energy: -70.968 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -925.473413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.473413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.473413 (E_RNA) where: Base-Base interactions energy: -517.040 where: short stacking energy: -222.265 Base-Backbone interact. energy: -2.096 local terms energy: -271.337560 where: bonds (distance) C4'-P energy: -57.931 bonds (distance) P-C4' energy: -54.303 flat angles C4'-P-C4' energy: -61.180 flat angles P-C4'-P energy: -29.635 tors. eta vs tors. theta energy: -68.288 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -891.593309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.593309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.793309 (E_RNA) where: Base-Base interactions energy: -510.598 where: short stacking energy: -214.149 Base-Backbone interact. energy: -1.052 local terms energy: -243.143736 where: bonds (distance) C4'-P energy: -46.649 bonds (distance) P-C4' energy: -56.569 flat angles C4'-P-C4' energy: -49.300 flat angles P-C4'-P energy: -35.873 tors. eta vs tors. theta energy: -54.752 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -820.975966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.975966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.775966 (E_RNA) where: Base-Base interactions energy: -442.966 where: short stacking energy: -186.749 Base-Backbone interact. energy: -1.686 local terms energy: -243.123804 where: bonds (distance) C4'-P energy: -53.054 bonds (distance) P-C4' energy: -48.811 flat angles C4'-P-C4' energy: -61.717 flat angles P-C4'-P energy: -32.622 tors. eta vs tors. theta energy: -46.919 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -810.805259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.805259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.805259 (E_RNA) where: Base-Base interactions energy: -458.753 where: short stacking energy: -192.409 Base-Backbone interact. energy: 1.816 local terms energy: -218.868195 where: bonds (distance) C4'-P energy: -45.069 bonds (distance) P-C4' energy: -42.720 flat angles C4'-P-C4' energy: -53.361 flat angles P-C4'-P energy: -35.530 tors. eta vs tors. theta energy: -42.188 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -745.750863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.750863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.550863 (E_RNA) where: Base-Base interactions energy: -411.508 where: short stacking energy: -183.928 Base-Backbone interact. energy: -1.210 local terms energy: -199.832397 where: bonds (distance) C4'-P energy: -43.455 bonds (distance) P-C4' energy: -52.829 flat angles C4'-P-C4' energy: -43.225 flat angles P-C4'-P energy: -26.730 tors. eta vs tors. theta energy: -33.593 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -738.400432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.400432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.000432 (E_RNA) where: Base-Base interactions energy: -408.689 where: short stacking energy: -167.623 Base-Backbone interact. energy: 1.065 local terms energy: -199.376627 where: bonds (distance) C4'-P energy: -42.623 bonds (distance) P-C4' energy: -42.986 flat angles C4'-P-C4' energy: -42.675 flat angles P-C4'-P energy: -26.516 tors. eta vs tors. theta energy: -44.576 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -1104.221550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.221550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.021550 (E_RNA) where: Base-Base interactions energy: -682.131 where: short stacking energy: -269.466 Base-Backbone interact. energy: 0.183 local terms energy: -289.073616 where: bonds (distance) C4'-P energy: -53.844 bonds (distance) P-C4' energy: -53.334 flat angles C4'-P-C4' energy: -65.195 flat angles P-C4'-P energy: -43.754 tors. eta vs tors. theta energy: -72.946 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -1030.926335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.926335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.126335 (E_RNA) where: Base-Base interactions energy: -594.726 where: short stacking energy: -267.624 Base-Backbone interact. energy: -0.078 local terms energy: -299.321442 where: bonds (distance) C4'-P energy: -49.842 bonds (distance) P-C4' energy: -64.587 flat angles C4'-P-C4' energy: -65.610 flat angles P-C4'-P energy: -40.635 tors. eta vs tors. theta energy: -78.648 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -1001.926086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.926086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.526086 (E_RNA) where: Base-Base interactions energy: -588.613 where: short stacking energy: -245.922 Base-Backbone interact. energy: -2.311 local terms energy: -279.602417 where: bonds (distance) C4'-P energy: -50.781 bonds (distance) P-C4' energy: -58.367 flat angles C4'-P-C4' energy: -62.621 flat angles P-C4'-P energy: -40.079 tors. eta vs tors. theta energy: -67.755 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -972.652534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.652534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.652534 (E_RNA) where: Base-Base interactions energy: -566.123 where: short stacking energy: -237.938 Base-Backbone interact. energy: 0.441 local terms energy: -271.970155 where: bonds (distance) C4'-P energy: -49.256 bonds (distance) P-C4' energy: -48.704 flat angles C4'-P-C4' energy: -61.077 flat angles P-C4'-P energy: -39.581 tors. eta vs tors. theta energy: -73.352 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -931.860327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.860327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.460327 (E_RNA) where: Base-Base interactions energy: -542.149 where: short stacking energy: -227.125 Base-Backbone interact. energy: 1.215 local terms energy: -259.526516 where: bonds (distance) C4'-P energy: -41.866 bonds (distance) P-C4' energy: -59.398 flat angles C4'-P-C4' energy: -66.353 flat angles P-C4'-P energy: -35.087 tors. eta vs tors. theta energy: -56.822 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -859.516518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.516518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.716518 (E_RNA) where: Base-Base interactions energy: -486.723 where: short stacking energy: -185.573 Base-Backbone interact. energy: -0.731 local terms energy: -235.262417 where: bonds (distance) C4'-P energy: -44.718 bonds (distance) P-C4' energy: -53.114 flat angles C4'-P-C4' energy: -50.631 flat angles P-C4'-P energy: -35.999 tors. eta vs tors. theta energy: -50.801 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -816.881823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.881823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.081823 (E_RNA) where: Base-Base interactions energy: -451.985 where: short stacking energy: -201.033 Base-Backbone interact. energy: 1.219 local terms energy: -229.316138 where: bonds (distance) C4'-P energy: -45.035 bonds (distance) P-C4' energy: -54.471 flat angles C4'-P-C4' energy: -43.679 flat angles P-C4'-P energy: -32.094 tors. eta vs tors. theta energy: -54.037 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -808.766034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.766034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.366034 (E_RNA) where: Base-Base interactions energy: -433.610 where: short stacking energy: -177.363 Base-Backbone interact. energy: 0.077 local terms energy: -243.833324 where: bonds (distance) C4'-P energy: -58.594 bonds (distance) P-C4' energy: -49.357 flat angles C4'-P-C4' energy: -58.542 flat angles P-C4'-P energy: -31.707 tors. eta vs tors. theta energy: -45.634 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -768.666567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.666567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.466567 (E_RNA) where: Base-Base interactions energy: -415.942 where: short stacking energy: -178.343 Base-Backbone interact. energy: 0.536 local terms energy: -220.059925 where: bonds (distance) C4'-P energy: -36.698 bonds (distance) P-C4' energy: -54.392 flat angles C4'-P-C4' energy: -55.591 flat angles P-C4'-P energy: -31.985 tors. eta vs tors. theta energy: -41.394 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -752.879924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.879924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.079924 (E_RNA) where: Base-Base interactions energy: -393.813 where: short stacking energy: -171.728 Base-Backbone interact. energy: -0.096 local terms energy: -231.170683 where: bonds (distance) C4'-P energy: -40.789 bonds (distance) P-C4' energy: -56.436 flat angles C4'-P-C4' energy: -50.798 flat angles P-C4'-P energy: -42.064 tors. eta vs tors. theta energy: -41.084 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -1104.358221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.358221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.558221 (E_RNA) where: Base-Base interactions energy: -666.092 where: short stacking energy: -258.544 Base-Backbone interact. energy: -0.523 local terms energy: -300.943555 where: bonds (distance) C4'-P energy: -56.885 bonds (distance) P-C4' energy: -59.843 flat angles C4'-P-C4' energy: -62.434 flat angles P-C4'-P energy: -44.882 tors. eta vs tors. theta energy: -76.900 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -1027.877622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.877622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.477622 (E_RNA) where: Base-Base interactions energy: -621.185 where: short stacking energy: -257.940 Base-Backbone interact. energy: -1.069 local terms energy: -274.223582 where: bonds (distance) C4'-P energy: -46.104 bonds (distance) P-C4' energy: -55.454 flat angles C4'-P-C4' energy: -63.726 flat angles P-C4'-P energy: -42.380 tors. eta vs tors. theta energy: -66.559 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -1015.027431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.027431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.227431 (E_RNA) where: Base-Base interactions energy: -578.130 where: short stacking energy: -241.270 Base-Backbone interact. energy: -0.972 local terms energy: -299.125581 where: bonds (distance) C4'-P energy: -54.402 bonds (distance) P-C4' energy: -61.864 flat angles C4'-P-C4' energy: -62.013 flat angles P-C4'-P energy: -36.318 tors. eta vs tors. theta energy: -84.529 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -961.206378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.206378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.206378 (E_RNA) where: Base-Base interactions energy: -563.189 where: short stacking energy: -246.210 Base-Backbone interact. energy: -0.951 local terms energy: -262.066040 where: bonds (distance) C4'-P energy: -57.903 bonds (distance) P-C4' energy: -36.607 flat angles C4'-P-C4' energy: -54.286 flat angles P-C4'-P energy: -36.863 tors. eta vs tors. theta energy: -76.407 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -932.424182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.424182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.024182 (E_RNA) where: Base-Base interactions energy: -533.762 where: short stacking energy: -222.730 Base-Backbone interact. energy: -0.667 local terms energy: -266.595522 where: bonds (distance) C4'-P energy: -51.902 bonds (distance) P-C4' energy: -60.346 flat angles C4'-P-C4' energy: -63.709 flat angles P-C4'-P energy: -34.386 tors. eta vs tors. theta energy: -56.254 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -849.572605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.572605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.572605 (E_RNA) where: Base-Base interactions energy: -478.260 where: short stacking energy: -204.712 Base-Backbone interact. energy: -0.577 local terms energy: -235.736009 where: bonds (distance) C4'-P energy: -48.760 bonds (distance) P-C4' energy: -56.385 flat angles C4'-P-C4' energy: -47.188 flat angles P-C4'-P energy: -30.825 tors. eta vs tors. theta energy: -52.577 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -800.792556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.792556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.392556 (E_RNA) where: Base-Base interactions energy: -446.347 where: short stacking energy: -189.975 Base-Backbone interact. energy: 0.464 local terms energy: -223.508763 where: bonds (distance) C4'-P energy: -52.420 bonds (distance) P-C4' energy: -44.427 flat angles C4'-P-C4' energy: -56.011 flat angles P-C4'-P energy: -29.472 tors. eta vs tors. theta energy: -41.179 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -780.652983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.652983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.652983 (E_RNA) where: Base-Base interactions energy: -422.739 where: short stacking energy: -177.140 Base-Backbone interact. energy: -0.591 local terms energy: -222.323601 where: bonds (distance) C4'-P energy: -48.444 bonds (distance) P-C4' energy: -44.713 flat angles C4'-P-C4' energy: -56.087 flat angles P-C4'-P energy: -33.440 tors. eta vs tors. theta energy: -39.640 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -773.758241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.758241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.758241 (E_RNA) where: Base-Base interactions energy: -416.408 where: short stacking energy: -171.503 Base-Backbone interact. energy: -0.087 local terms energy: -222.263036 where: bonds (distance) C4'-P energy: -50.680 bonds (distance) P-C4' energy: -48.164 flat angles C4'-P-C4' energy: -51.352 flat angles P-C4'-P energy: -32.034 tors. eta vs tors. theta energy: -40.033 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -745.870022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.870022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.870022 (E_RNA) where: Base-Base interactions energy: -391.927 where: short stacking energy: -161.321 Base-Backbone interact. energy: 6.668 local terms energy: -225.610795 where: bonds (distance) C4'-P energy: -44.748 bonds (distance) P-C4' energy: -42.520 flat angles C4'-P-C4' energy: -60.941 flat angles P-C4'-P energy: -39.239 tors. eta vs tors. theta energy: -38.162 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -1097.831471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.831471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.831471 (E_RNA) where: Base-Base interactions energy: -677.272 where: short stacking energy: -257.055 Base-Backbone interact. energy: -1.145 local terms energy: -284.414413 where: bonds (distance) C4'-P energy: -51.268 bonds (distance) P-C4' energy: -59.129 flat angles C4'-P-C4' energy: -61.046 flat angles P-C4'-P energy: -38.581 tors. eta vs tors. theta energy: -74.391 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -1053.882667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.882667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.082667 (E_RNA) where: Base-Base interactions energy: -635.297 where: short stacking energy: -267.990 Base-Backbone interact. energy: 2.013 local terms energy: -283.798031 where: bonds (distance) C4'-P energy: -54.962 bonds (distance) P-C4' energy: -49.424 flat angles C4'-P-C4' energy: -61.530 flat angles P-C4'-P energy: -40.831 tors. eta vs tors. theta energy: -77.051 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -1033.523332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.523332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.323332 (E_RNA) where: Base-Base interactions energy: -608.898 where: short stacking energy: -271.216 Base-Backbone interact. energy: 1.623 local terms energy: -293.048532 where: bonds (distance) C4'-P energy: -59.122 bonds (distance) P-C4' energy: -55.995 flat angles C4'-P-C4' energy: -59.180 flat angles P-C4'-P energy: -47.050 tors. eta vs tors. theta energy: -71.701 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -954.621005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.621005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.621005 (E_RNA) where: Base-Base interactions energy: -537.348 where: short stacking energy: -251.454 Base-Backbone interact. energy: -0.595 local terms energy: -281.677997 where: bonds (distance) C4'-P energy: -49.448 bonds (distance) P-C4' energy: -57.668 flat angles C4'-P-C4' energy: -60.142 flat angles P-C4'-P energy: -46.988 tors. eta vs tors. theta energy: -67.432 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -959.195979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.195979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.395979 (E_RNA) where: Base-Base interactions energy: -565.003 where: short stacking energy: -227.967 Base-Backbone interact. energy: 2.641 local terms energy: -260.034401 where: bonds (distance) C4'-P energy: -49.404 bonds (distance) P-C4' energy: -53.363 flat angles C4'-P-C4' energy: -50.867 flat angles P-C4'-P energy: -38.459 tors. eta vs tors. theta energy: -67.941 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -879.534017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.534017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.134017 (E_RNA) where: Base-Base interactions energy: -490.793 where: short stacking energy: -211.584 Base-Backbone interact. energy: 0.230 local terms energy: -257.570750 where: bonds (distance) C4'-P energy: -38.982 bonds (distance) P-C4' energy: -59.029 flat angles C4'-P-C4' energy: -55.804 flat angles P-C4'-P energy: -41.120 tors. eta vs tors. theta energy: -62.637 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -833.156646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.156646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.956646 (E_RNA) where: Base-Base interactions energy: -464.907 where: short stacking energy: -204.691 Base-Backbone interact. energy: 1.125 local terms energy: -236.174915 where: bonds (distance) C4'-P energy: -42.752 bonds (distance) P-C4' energy: -56.824 flat angles C4'-P-C4' energy: -48.421 flat angles P-C4'-P energy: -33.617 tors. eta vs tors. theta energy: -54.561 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -780.328831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.328831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.128831 (E_RNA) where: Base-Base interactions energy: -423.589 where: short stacking energy: -193.183 Base-Backbone interact. energy: -0.841 local terms energy: -222.698905 where: bonds (distance) C4'-P energy: -42.961 bonds (distance) P-C4' energy: -42.622 flat angles C4'-P-C4' energy: -53.650 flat angles P-C4'-P energy: -30.951 tors. eta vs tors. theta energy: -52.515 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -806.558764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.558764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.358764 (E_RNA) where: Base-Base interactions energy: -455.383 where: short stacking energy: -176.401 Base-Backbone interact. energy: 0.061 local terms energy: -218.036285 where: bonds (distance) C4'-P energy: -44.081 bonds (distance) P-C4' energy: -51.011 flat angles C4'-P-C4' energy: -49.474 flat angles P-C4'-P energy: -31.978 tors. eta vs tors. theta energy: -41.493 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -742.171420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.171420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.571420 (E_RNA) where: Base-Base interactions energy: -411.440 where: short stacking energy: -179.202 Base-Backbone interact. energy: 0.070 local terms energy: -201.202250 where: bonds (distance) C4'-P energy: -42.956 bonds (distance) P-C4' energy: -30.612 flat angles C4'-P-C4' energy: -47.134 flat angles P-C4'-P energy: -33.800 tors. eta vs tors. theta energy: -46.701 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -1102.881183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.881183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.481183 (E_RNA) where: Base-Base interactions energy: -674.449 where: short stacking energy: -274.685 Base-Backbone interact. energy: -1.163 local terms energy: -295.869259 where: bonds (distance) C4'-P energy: -50.674 bonds (distance) P-C4' energy: -58.191 flat angles C4'-P-C4' energy: -65.976 flat angles P-C4'-P energy: -34.368 tors. eta vs tors. theta energy: -86.660 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -1036.699070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.699070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.699070 (E_RNA) where: Base-Base interactions energy: -618.755 where: short stacking energy: -264.302 Base-Backbone interact. energy: -2.114 local terms energy: -280.830775 where: bonds (distance) C4'-P energy: -53.274 bonds (distance) P-C4' energy: -52.548 flat angles C4'-P-C4' energy: -58.134 flat angles P-C4'-P energy: -40.974 tors. eta vs tors. theta energy: -75.900 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -1022.966389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.966389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.566389 (E_RNA) where: Base-Base interactions energy: -607.007 where: short stacking energy: -261.335 Base-Backbone interact. energy: -1.049 local terms energy: -283.510443 where: bonds (distance) C4'-P energy: -55.757 bonds (distance) P-C4' energy: -50.993 flat angles C4'-P-C4' energy: -54.612 flat angles P-C4'-P energy: -46.232 tors. eta vs tors. theta energy: -75.916 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -970.181660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.181660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.781660 (E_RNA) where: Base-Base interactions energy: -570.017 where: short stacking energy: -246.140 Base-Backbone interact. energy: 2.887 local terms energy: -271.651684 where: bonds (distance) C4'-P energy: -56.723 bonds (distance) P-C4' energy: -50.570 flat angles C4'-P-C4' energy: -50.302 flat angles P-C4'-P energy: -42.196 tors. eta vs tors. theta energy: -71.860 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -913.787548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.787548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.587548 (E_RNA) where: Base-Base interactions energy: -527.856 where: short stacking energy: -237.897 Base-Backbone interact. energy: 0.796 local terms energy: -253.528200 where: bonds (distance) C4'-P energy: -45.880 bonds (distance) P-C4' energy: -43.705 flat angles C4'-P-C4' energy: -60.154 flat angles P-C4'-P energy: -35.840 tors. eta vs tors. theta energy: -67.949 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -855.575868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.575868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.575868 (E_RNA) where: Base-Base interactions energy: -468.502 where: short stacking energy: -202.349 Base-Backbone interact. energy: 1.214 local terms energy: -253.287538 where: bonds (distance) C4'-P energy: -52.683 bonds (distance) P-C4' energy: -56.024 flat angles C4'-P-C4' energy: -53.339 flat angles P-C4'-P energy: -36.049 tors. eta vs tors. theta energy: -55.193 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -852.300790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.300790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.700790 (E_RNA) where: Base-Base interactions energy: -472.905 where: short stacking energy: -205.332 Base-Backbone interact. energy: -0.771 local terms energy: -249.025461 where: bonds (distance) C4'-P energy: -51.065 bonds (distance) P-C4' energy: -51.767 flat angles C4'-P-C4' energy: -50.605 flat angles P-C4'-P energy: -37.877 tors. eta vs tors. theta energy: -57.712 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -790.641317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.641317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.641317 (E_RNA) where: Base-Base interactions energy: -420.829 where: short stacking energy: -182.066 Base-Backbone interact. energy: -0.901 local terms energy: -233.910943 where: bonds (distance) C4'-P energy: -52.392 bonds (distance) P-C4' energy: -42.899 flat angles C4'-P-C4' energy: -52.429 flat angles P-C4'-P energy: -35.540 tors. eta vs tors. theta energy: -50.651 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -786.815586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.815586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.015586 (E_RNA) where: Base-Base interactions energy: -438.286 where: short stacking energy: -190.649 Base-Backbone interact. energy: -0.097 local terms energy: -211.632558 where: bonds (distance) C4'-P energy: -48.564 bonds (distance) P-C4' energy: -38.583 flat angles C4'-P-C4' energy: -40.654 flat angles P-C4'-P energy: -31.220 tors. eta vs tors. theta energy: -52.612 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -747.230924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.230924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.030924 (E_RNA) where: Base-Base interactions energy: -420.086 where: short stacking energy: -180.245 Base-Backbone interact. energy: -0.657 local terms energy: -202.287776 where: bonds (distance) C4'-P energy: -44.531 bonds (distance) P-C4' energy: -45.155 flat angles C4'-P-C4' energy: -39.166 flat angles P-C4'-P energy: -33.205 tors. eta vs tors. theta energy: -40.231 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -1106.453169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.453169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.653169 (E_RNA) where: Base-Base interactions energy: -675.000 where: short stacking energy: -289.448 Base-Backbone interact. energy: -2.152 local terms energy: -292.500769 where: bonds (distance) C4'-P energy: -53.246 bonds (distance) P-C4' energy: -52.042 flat angles C4'-P-C4' energy: -60.665 flat angles P-C4'-P energy: -42.051 tors. eta vs tors. theta energy: -84.497 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -1044.341165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.341165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.341165 (E_RNA) where: Base-Base interactions energy: -622.664 where: short stacking energy: -258.194 Base-Backbone interact. energy: -1.065 local terms energy: -285.612298 where: bonds (distance) C4'-P energy: -48.996 bonds (distance) P-C4' energy: -58.123 flat angles C4'-P-C4' energy: -59.279 flat angles P-C4'-P energy: -43.997 tors. eta vs tors. theta energy: -75.217 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -1026.900576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.900576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.100576 (E_RNA) where: Base-Base interactions energy: -599.985 where: short stacking energy: -263.562 Base-Backbone interact. energy: 1.412 local terms energy: -291.526962 where: bonds (distance) C4'-P energy: -48.121 bonds (distance) P-C4' energy: -57.162 flat angles C4'-P-C4' energy: -56.471 flat angles P-C4'-P energy: -48.108 tors. eta vs tors. theta energy: -81.665 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -957.684733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.684733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.084733 (E_RNA) where: Base-Base interactions energy: -570.144 where: short stacking energy: -235.802 Base-Backbone interact. energy: -0.204 local terms energy: -257.736961 where: bonds (distance) C4'-P energy: -50.300 bonds (distance) P-C4' energy: -52.437 flat angles C4'-P-C4' energy: -53.576 flat angles P-C4'-P energy: -42.819 tors. eta vs tors. theta energy: -58.604 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -884.642374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.642374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.642374 (E_RNA) where: Base-Base interactions energy: -495.841 where: short stacking energy: -221.169 Base-Backbone interact. energy: -0.177 local terms energy: -253.623669 where: bonds (distance) C4'-P energy: -52.841 bonds (distance) P-C4' energy: -48.452 flat angles C4'-P-C4' energy: -58.211 flat angles P-C4'-P energy: -34.233 tors. eta vs tors. theta energy: -59.887 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -880.824642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.824642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.024642 (E_RNA) where: Base-Base interactions energy: -494.355 where: short stacking energy: -207.956 Base-Backbone interact. energy: -2.114 local terms energy: -247.556167 where: bonds (distance) C4'-P energy: -53.740 bonds (distance) P-C4' energy: -48.104 flat angles C4'-P-C4' energy: -55.878 flat angles P-C4'-P energy: -35.505 tors. eta vs tors. theta energy: -54.328 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -828.328245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.328245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.528245 (E_RNA) where: Base-Base interactions energy: -458.897 where: short stacking energy: -205.968 Base-Backbone interact. energy: -0.654 local terms energy: -231.977312 where: bonds (distance) C4'-P energy: -42.376 bonds (distance) P-C4' energy: -52.928 flat angles C4'-P-C4' energy: -58.564 flat angles P-C4'-P energy: -24.187 tors. eta vs tors. theta energy: -53.922 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -766.831062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.831062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.431062 (E_RNA) where: Base-Base interactions energy: -424.202 where: short stacking energy: -178.638 Base-Backbone interact. energy: 1.025 local terms energy: -212.253124 where: bonds (distance) C4'-P energy: -48.419 bonds (distance) P-C4' energy: -53.452 flat angles C4'-P-C4' energy: -43.587 flat angles P-C4'-P energy: -25.937 tors. eta vs tors. theta energy: -40.858 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -750.162328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.162328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.962328 (E_RNA) where: Base-Base interactions energy: -411.481 where: short stacking energy: -162.008 Base-Backbone interact. energy: 1.811 local terms energy: -207.292015 where: bonds (distance) C4'-P energy: -42.834 bonds (distance) P-C4' energy: -49.294 flat angles C4'-P-C4' energy: -50.389 flat angles P-C4'-P energy: -29.594 tors. eta vs tors. theta energy: -35.181 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -759.921168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.921168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.521168 (E_RNA) where: Base-Base interactions energy: -426.046 where: short stacking energy: -177.114 Base-Backbone interact. energy: 3.564 local terms energy: -206.038653 where: bonds (distance) C4'-P energy: -37.326 bonds (distance) P-C4' energy: -32.441 flat angles C4'-P-C4' energy: -50.061 flat angles P-C4'-P energy: -31.573 tors. eta vs tors. theta energy: -54.637 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -1108.432629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.432629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.432629 (E_RNA) where: Base-Base interactions energy: -671.151 where: short stacking energy: -273.037 Base-Backbone interact. energy: -0.929 local terms energy: -301.352540 where: bonds (distance) C4'-P energy: -56.831 bonds (distance) P-C4' energy: -64.117 flat angles C4'-P-C4' energy: -59.023 flat angles P-C4'-P energy: -40.553 tors. eta vs tors. theta energy: -80.829 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -1032.402892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.402892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.402892 (E_RNA) where: Base-Base interactions energy: -608.952 where: short stacking energy: -265.485 Base-Backbone interact. energy: -1.602 local terms energy: -286.849172 where: bonds (distance) C4'-P energy: -49.905 bonds (distance) P-C4' energy: -56.188 flat angles C4'-P-C4' energy: -57.119 flat angles P-C4'-P energy: -43.907 tors. eta vs tors. theta energy: -79.730 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -1007.606097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.606097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.806097 (E_RNA) where: Base-Base interactions energy: -605.454 where: short stacking energy: -240.714 Base-Backbone interact. energy: -2.130 local terms energy: -263.221636 where: bonds (distance) C4'-P energy: -54.851 bonds (distance) P-C4' energy: -48.325 flat angles C4'-P-C4' energy: -66.316 flat angles P-C4'-P energy: -28.016 tors. eta vs tors. theta energy: -65.713 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -973.506687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.506687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.506687 (E_RNA) where: Base-Base interactions energy: -562.854 where: short stacking energy: -234.583 Base-Backbone interact. energy: 0.769 local terms energy: -276.421451 where: bonds (distance) C4'-P energy: -51.567 bonds (distance) P-C4' energy: -56.798 flat angles C4'-P-C4' energy: -60.889 flat angles P-C4'-P energy: -45.179 tors. eta vs tors. theta energy: -61.988 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -920.219174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.219174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.219174 (E_RNA) where: Base-Base interactions energy: -543.938 where: short stacking energy: -238.883 Base-Backbone interact. energy: -0.688 local terms energy: -240.593457 where: bonds (distance) C4'-P energy: -41.235 bonds (distance) P-C4' energy: -47.323 flat angles C4'-P-C4' energy: -54.433 flat angles P-C4'-P energy: -29.930 tors. eta vs tors. theta energy: -67.672 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -870.082146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.082146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.682146 (E_RNA) where: Base-Base interactions energy: -503.372 where: short stacking energy: -208.320 Base-Backbone interact. energy: 0.566 local terms energy: -235.876643 where: bonds (distance) C4'-P energy: -50.830 bonds (distance) P-C4' energy: -45.684 flat angles C4'-P-C4' energy: -53.675 flat angles P-C4'-P energy: -31.686 tors. eta vs tors. theta energy: -54.002 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -854.897981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.897981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.097981 (E_RNA) where: Base-Base interactions energy: -480.511 where: short stacking energy: -212.098 Base-Backbone interact. energy: 0.288 local terms energy: -237.875242 where: bonds (distance) C4'-P energy: -54.435 bonds (distance) P-C4' energy: -48.879 flat angles C4'-P-C4' energy: -44.820 flat angles P-C4'-P energy: -24.543 tors. eta vs tors. theta energy: -65.198 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -787.067276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.067276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.067276 (E_RNA) where: Base-Base interactions energy: -423.227 where: short stacking energy: -177.306 Base-Backbone interact. energy: 2.310 local terms energy: -231.150331 where: bonds (distance) C4'-P energy: -44.141 bonds (distance) P-C4' energy: -46.713 flat angles C4'-P-C4' energy: -57.808 flat angles P-C4'-P energy: -26.909 tors. eta vs tors. theta energy: -55.580 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -738.759136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.759136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.959136 (E_RNA) where: Base-Base interactions energy: -404.909 where: short stacking energy: -162.991 Base-Backbone interact. energy: -0.538 local terms energy: -205.511954 where: bonds (distance) C4'-P energy: -56.485 bonds (distance) P-C4' energy: -48.057 flat angles C4'-P-C4' energy: -50.292 flat angles P-C4'-P energy: -16.766 tors. eta vs tors. theta energy: -33.912 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -724.728385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.728385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.528385 (E_RNA) where: Base-Base interactions energy: -383.618 where: short stacking energy: -159.922 Base-Backbone interact. energy: -0.436 local terms energy: -207.474657 where: bonds (distance) C4'-P energy: -40.036 bonds (distance) P-C4' energy: -55.372 flat angles C4'-P-C4' energy: -49.415 flat angles P-C4'-P energy: -30.107 tors. eta vs tors. theta energy: -32.545 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -1118.882812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.882812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.082812 (E_RNA) where: Base-Base interactions energy: -681.548 where: short stacking energy: -265.658 Base-Backbone interact. energy: -0.586 local terms energy: -299.948317 where: bonds (distance) C4'-P energy: -58.613 bonds (distance) P-C4' energy: -54.751 flat angles C4'-P-C4' energy: -64.243 flat angles P-C4'-P energy: -43.418 tors. eta vs tors. theta energy: -78.923 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -1026.627877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.627877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.627877 (E_RNA) where: Base-Base interactions energy: -596.452 where: short stacking energy: -261.189 Base-Backbone interact. energy: 2.884 local terms energy: -298.059386 where: bonds (distance) C4'-P energy: -55.442 bonds (distance) P-C4' energy: -59.068 flat angles C4'-P-C4' energy: -62.957 flat angles P-C4'-P energy: -42.739 tors. eta vs tors. theta energy: -77.854 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -1002.760183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.760183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.560183 (E_RNA) where: Base-Base interactions energy: -587.267 where: short stacking energy: -226.374 Base-Backbone interact. energy: -0.822 local terms energy: -281.470892 where: bonds (distance) C4'-P energy: -57.671 bonds (distance) P-C4' energy: -57.661 flat angles C4'-P-C4' energy: -63.783 flat angles P-C4'-P energy: -36.273 tors. eta vs tors. theta energy: -66.083 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -967.256197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.256197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.256197 (E_RNA) where: Base-Base interactions energy: -579.148 where: short stacking energy: -237.062 Base-Backbone interact. energy: 1.858 local terms energy: -254.966677 where: bonds (distance) C4'-P energy: -38.827 bonds (distance) P-C4' energy: -57.429 flat angles C4'-P-C4' energy: -59.336 flat angles P-C4'-P energy: -35.886 tors. eta vs tors. theta energy: -63.489 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -907.076839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.076839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.876839 (E_RNA) where: Base-Base interactions energy: -500.894 where: short stacking energy: -213.339 Base-Backbone interact. energy: -0.109 local terms energy: -272.873740 where: bonds (distance) C4'-P energy: -47.710 bonds (distance) P-C4' energy: -59.183 flat angles C4'-P-C4' energy: -58.737 flat angles P-C4'-P energy: -40.237 tors. eta vs tors. theta energy: -67.006 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -879.895905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.895905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.895905 (E_RNA) where: Base-Base interactions energy: -498.088 where: short stacking energy: -241.321 Base-Backbone interact. energy: -0.855 local terms energy: -245.953320 where: bonds (distance) C4'-P energy: -41.100 bonds (distance) P-C4' energy: -45.774 flat angles C4'-P-C4' energy: -55.910 flat angles P-C4'-P energy: -42.807 tors. eta vs tors. theta energy: -60.362 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -854.547730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.547730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.347730 (E_RNA) where: Base-Base interactions energy: -476.627 where: short stacking energy: -219.787 Base-Backbone interact. energy: 0.715 local terms energy: -245.435933 where: bonds (distance) C4'-P energy: -44.090 bonds (distance) P-C4' energy: -58.070 flat angles C4'-P-C4' energy: -52.784 flat angles P-C4'-P energy: -37.561 tors. eta vs tors. theta energy: -52.931 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -768.548794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.548794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.748794 (E_RNA) where: Base-Base interactions energy: -429.754 where: short stacking energy: -185.114 Base-Backbone interact. energy: -0.329 local terms energy: -210.666018 where: bonds (distance) C4'-P energy: -32.920 bonds (distance) P-C4' energy: -49.602 flat angles C4'-P-C4' energy: -54.904 flat angles P-C4'-P energy: -17.490 tors. eta vs tors. theta energy: -55.750 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -748.268938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.268938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.468938 (E_RNA) where: Base-Base interactions energy: -388.097 where: short stacking energy: -162.983 Base-Backbone interact. energy: 1.649 local terms energy: -225.020915 where: bonds (distance) C4'-P energy: -52.516 bonds (distance) P-C4' energy: -54.265 flat angles C4'-P-C4' energy: -41.660 flat angles P-C4'-P energy: -36.234 tors. eta vs tors. theta energy: -40.346 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -716.361591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.361591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.361591 (E_RNA) where: Base-Base interactions energy: -382.285 where: short stacking energy: -151.424 Base-Backbone interact. energy: 1.790 local terms energy: -200.866569 where: bonds (distance) C4'-P energy: -48.198 bonds (distance) P-C4' energy: -38.649 flat angles C4'-P-C4' energy: -41.854 flat angles P-C4'-P energy: -32.976 tors. eta vs tors. theta energy: -39.189 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -1105.516385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.516385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.516385 (E_RNA) where: Base-Base interactions energy: -687.679 where: short stacking energy: -276.843 Base-Backbone interact. energy: -2.698 local terms energy: -280.140044 where: bonds (distance) C4'-P energy: -55.036 bonds (distance) P-C4' energy: -51.226 flat angles C4'-P-C4' energy: -57.296 flat angles P-C4'-P energy: -41.521 tors. eta vs tors. theta energy: -75.060 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -1027.018283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.018283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.018283 (E_RNA) where: Base-Base interactions energy: -599.289 where: short stacking energy: -260.375 Base-Backbone interact. energy: -0.524 local terms energy: -292.205389 where: bonds (distance) C4'-P energy: -53.995 bonds (distance) P-C4' energy: -53.462 flat angles C4'-P-C4' energy: -60.854 flat angles P-C4'-P energy: -43.619 tors. eta vs tors. theta energy: -80.275 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -997.942017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.942017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.142017 (E_RNA) where: Base-Base interactions energy: -592.841 where: short stacking energy: -247.530 Base-Backbone interact. energy: 2.930 local terms energy: -271.230583 where: bonds (distance) C4'-P energy: -39.644 bonds (distance) P-C4' energy: -55.642 flat angles C4'-P-C4' energy: -63.516 flat angles P-C4'-P energy: -40.168 tors. eta vs tors. theta energy: -72.260 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -968.424876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.424876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.624876 (E_RNA) where: Base-Base interactions energy: -580.374 where: short stacking energy: -236.583 Base-Backbone interact. energy: -2.261 local terms energy: -248.990153 where: bonds (distance) C4'-P energy: -44.544 bonds (distance) P-C4' energy: -56.002 flat angles C4'-P-C4' energy: -54.187 flat angles P-C4'-P energy: -30.441 tors. eta vs tors. theta energy: -63.815 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -899.361729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.361729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.561729 (E_RNA) where: Base-Base interactions energy: -501.520 where: short stacking energy: -218.857 Base-Backbone interact. energy: -2.196 local terms energy: -258.845366 where: bonds (distance) C4'-P energy: -51.607 bonds (distance) P-C4' energy: -56.687 flat angles C4'-P-C4' energy: -57.804 flat angles P-C4'-P energy: -36.548 tors. eta vs tors. theta energy: -56.200 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -870.412224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.412224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.012224 (E_RNA) where: Base-Base interactions energy: -477.364 where: short stacking energy: -201.412 Base-Backbone interact. energy: -2.756 local terms energy: -258.892482 where: bonds (distance) C4'-P energy: -51.315 bonds (distance) P-C4' energy: -54.597 flat angles C4'-P-C4' energy: -54.580 flat angles P-C4'-P energy: -38.787 tors. eta vs tors. theta energy: -59.613 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -859.017123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.017123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.017123 (E_RNA) where: Base-Base interactions energy: -490.668 where: short stacking energy: -214.282 Base-Backbone interact. energy: 0.600 local terms energy: -233.948497 where: bonds (distance) C4'-P energy: -45.010 bonds (distance) P-C4' energy: -48.107 flat angles C4'-P-C4' energy: -44.856 flat angles P-C4'-P energy: -33.310 tors. eta vs tors. theta energy: -62.665 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -778.885571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.885571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.885571 (E_RNA) where: Base-Base interactions energy: -424.884 where: short stacking energy: -172.888 Base-Backbone interact. energy: -1.472 local terms energy: -217.529241 where: bonds (distance) C4'-P energy: -48.972 bonds (distance) P-C4' energy: -52.378 flat angles C4'-P-C4' energy: -50.794 flat angles P-C4'-P energy: -29.736 tors. eta vs tors. theta energy: -35.649 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -728.168806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.168806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.568806 (E_RNA) where: Base-Base interactions energy: -375.277 where: short stacking energy: -152.617 Base-Backbone interact. energy: -0.994 local terms energy: -222.297198 where: bonds (distance) C4'-P energy: -53.941 bonds (distance) P-C4' energy: -42.275 flat angles C4'-P-C4' energy: -54.871 flat angles P-C4'-P energy: -34.317 tors. eta vs tors. theta energy: -36.894 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -752.199064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.199064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.799064 (E_RNA) where: Base-Base interactions energy: -420.773 where: short stacking energy: -188.109 Base-Backbone interact. energy: -0.195 local terms energy: -199.831626 where: bonds (distance) C4'-P energy: -40.007 bonds (distance) P-C4' energy: -46.038 flat angles C4'-P-C4' energy: -42.165 flat angles P-C4'-P energy: -26.537 tors. eta vs tors. theta energy: -45.085 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -1102.811611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.811611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.011611 (E_RNA) where: Base-Base interactions energy: -671.060 where: short stacking energy: -252.984 Base-Backbone interact. energy: -1.665 local terms energy: -293.286159 where: bonds (distance) C4'-P energy: -52.626 bonds (distance) P-C4' energy: -58.889 flat angles C4'-P-C4' energy: -65.278 flat angles P-C4'-P energy: -42.540 tors. eta vs tors. theta energy: -73.953 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -1020.999193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.999193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.999193 (E_RNA) where: Base-Base interactions energy: -581.685 where: short stacking energy: -259.242 Base-Backbone interact. energy: -0.338 local terms energy: -303.976984 where: bonds (distance) C4'-P energy: -60.151 bonds (distance) P-C4' energy: -50.689 flat angles C4'-P-C4' energy: -66.051 flat angles P-C4'-P energy: -44.746 tors. eta vs tors. theta energy: -82.340 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -1028.252608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.252608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.252608 (E_RNA) where: Base-Base interactions energy: -618.841 where: short stacking energy: -264.270 Base-Backbone interact. energy: -1.040 local terms energy: -273.371269 where: bonds (distance) C4'-P energy: -47.432 bonds (distance) P-C4' energy: -49.863 flat angles C4'-P-C4' energy: -62.291 flat angles P-C4'-P energy: -38.198 tors. eta vs tors. theta energy: -75.587 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -959.242372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.242372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.042372 (E_RNA) where: Base-Base interactions energy: -561.548 where: short stacking energy: -237.111 Base-Backbone interact. energy: -1.001 local terms energy: -263.492888 where: bonds (distance) C4'-P energy: -50.360 bonds (distance) P-C4' energy: -49.863 flat angles C4'-P-C4' energy: -60.942 flat angles P-C4'-P energy: -35.395 tors. eta vs tors. theta energy: -66.934 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -906.556702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.556702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.156702 (E_RNA) where: Base-Base interactions energy: -526.110 where: short stacking energy: -216.534 Base-Backbone interact. energy: -0.772 local terms energy: -248.273880 where: bonds (distance) C4'-P energy: -47.453 bonds (distance) P-C4' energy: -55.539 flat angles C4'-P-C4' energy: -54.637 flat angles P-C4'-P energy: -31.379 tors. eta vs tors. theta energy: -59.266 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -872.628032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.628032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.628032 (E_RNA) where: Base-Base interactions energy: -502.339 where: short stacking energy: -230.282 Base-Backbone interact. energy: -1.080 local terms energy: -234.208885 where: bonds (distance) C4'-P energy: -49.331 bonds (distance) P-C4' energy: -44.566 flat angles C4'-P-C4' energy: -50.982 flat angles P-C4'-P energy: -30.563 tors. eta vs tors. theta energy: -58.768 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -848.686142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.686142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.286142 (E_RNA) where: Base-Base interactions energy: -479.865 where: short stacking energy: -194.197 Base-Backbone interact. energy: 0.184 local terms energy: -237.605151 where: bonds (distance) C4'-P energy: -51.011 bonds (distance) P-C4' energy: -42.367 flat angles C4'-P-C4' energy: -57.791 flat angles P-C4'-P energy: -29.107 tors. eta vs tors. theta energy: -57.329 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -759.378278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.378278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.378278 (E_RNA) where: Base-Base interactions energy: -409.402 where: short stacking energy: -163.811 Base-Backbone interact. energy: 0.684 local terms energy: -215.660897 where: bonds (distance) C4'-P energy: -40.451 bonds (distance) P-C4' energy: -47.988 flat angles C4'-P-C4' energy: -53.085 flat angles P-C4'-P energy: -32.847 tors. eta vs tors. theta energy: -41.290 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -754.284428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.284428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.284428 (E_RNA) where: Base-Base interactions energy: -420.843 where: short stacking energy: -182.243 Base-Backbone interact. energy: -0.478 local terms energy: -197.963012 where: bonds (distance) C4'-P energy: -29.743 bonds (distance) P-C4' energy: -45.303 flat angles C4'-P-C4' energy: -54.287 flat angles P-C4'-P energy: -29.619 tors. eta vs tors. theta energy: -39.011 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -731.591481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.591481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.791481 (E_RNA) where: Base-Base interactions energy: -399.285 where: short stacking energy: -167.502 Base-Backbone interact. energy: 2.080 local terms energy: -197.586479 where: bonds (distance) C4'-P energy: -44.790 bonds (distance) P-C4' energy: -41.029 flat angles C4'-P-C4' energy: -53.097 flat angles P-C4'-P energy: -27.451 tors. eta vs tors. theta energy: -31.220 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -1116.816573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.816573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.816573 (E_RNA) where: Base-Base interactions energy: -696.930 where: short stacking energy: -265.776 Base-Backbone interact. energy: -0.434 local terms energy: -284.452941 where: bonds (distance) C4'-P energy: -57.502 bonds (distance) P-C4' energy: -60.932 flat angles C4'-P-C4' energy: -53.119 flat angles P-C4'-P energy: -37.686 tors. eta vs tors. theta energy: -75.213 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -1018.518124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.518124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.518124 (E_RNA) where: Base-Base interactions energy: -594.775 where: short stacking energy: -271.978 Base-Backbone interact. energy: -0.078 local terms energy: -288.665653 where: bonds (distance) C4'-P energy: -49.275 bonds (distance) P-C4' energy: -57.539 flat angles C4'-P-C4' energy: -57.751 flat angles P-C4'-P energy: -37.501 tors. eta vs tors. theta energy: -86.600 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -1010.638210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.638210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.838210 (E_RNA) where: Base-Base interactions energy: -587.216 where: short stacking energy: -252.088 Base-Backbone interact. energy: 0.987 local terms energy: -287.609267 where: bonds (distance) C4'-P energy: -54.284 bonds (distance) P-C4' energy: -56.740 flat angles C4'-P-C4' energy: -62.939 flat angles P-C4'-P energy: -42.406 tors. eta vs tors. theta energy: -71.240 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -968.028256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.028256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.228256 (E_RNA) where: Base-Base interactions energy: -581.864 where: short stacking energy: -241.352 Base-Backbone interact. energy: 5.279 local terms energy: -254.642695 where: bonds (distance) C4'-P energy: -47.989 bonds (distance) P-C4' energy: -44.430 flat angles C4'-P-C4' energy: -56.913 flat angles P-C4'-P energy: -39.115 tors. eta vs tors. theta energy: -66.196 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -911.341127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.341127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.541127 (E_RNA) where: Base-Base interactions energy: -534.159 where: short stacking energy: -220.738 Base-Backbone interact. energy: -1.658 local terms energy: -238.723544 where: bonds (distance) C4'-P energy: -51.767 bonds (distance) P-C4' energy: -62.287 flat angles C4'-P-C4' energy: -45.871 flat angles P-C4'-P energy: -24.617 tors. eta vs tors. theta energy: -54.182 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -906.534145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.534145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.534145 (E_RNA) where: Base-Base interactions energy: -515.163 where: short stacking energy: -232.870 Base-Backbone interact. energy: -0.774 local terms energy: -255.597505 where: bonds (distance) C4'-P energy: -58.071 bonds (distance) P-C4' energy: -43.115 flat angles C4'-P-C4' energy: -56.141 flat angles P-C4'-P energy: -39.013 tors. eta vs tors. theta energy: -59.258 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -863.764128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.764128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.764128 (E_RNA) where: Base-Base interactions energy: -486.600 where: short stacking energy: -194.960 Base-Backbone interact. energy: -0.009 local terms energy: -242.154583 where: bonds (distance) C4'-P energy: -43.803 bonds (distance) P-C4' energy: -50.680 flat angles C4'-P-C4' energy: -59.982 flat angles P-C4'-P energy: -39.691 tors. eta vs tors. theta energy: -47.999 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -825.612402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.612402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.612402 (E_RNA) where: Base-Base interactions energy: -480.057 where: short stacking energy: -203.646 Base-Backbone interact. energy: -1.768 local terms energy: -208.787741 where: bonds (distance) C4'-P energy: -29.227 bonds (distance) P-C4' energy: -31.523 flat angles C4'-P-C4' energy: -57.629 flat angles P-C4'-P energy: -41.724 tors. eta vs tors. theta energy: -48.685 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -768.263154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.263154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.863154 (E_RNA) where: Base-Base interactions energy: -418.863 where: short stacking energy: -172.312 Base-Backbone interact. energy: -1.680 local terms energy: -216.320124 where: bonds (distance) C4'-P energy: -40.865 bonds (distance) P-C4' energy: -47.003 flat angles C4'-P-C4' energy: -54.219 flat angles P-C4'-P energy: -35.007 tors. eta vs tors. theta energy: -39.227 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -767.333376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.333376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.933376 (E_RNA) where: Base-Base interactions energy: -427.188 where: short stacking energy: -180.013 Base-Backbone interact. energy: -0.386 local terms energy: -208.359445 where: bonds (distance) C4'-P energy: -42.019 bonds (distance) P-C4' energy: -47.414 flat angles C4'-P-C4' energy: -56.351 flat angles P-C4'-P energy: -31.365 tors. eta vs tors. theta energy: -31.210 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -1111.582438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.582438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.782438 (E_RNA) where: Base-Base interactions energy: -671.118 where: short stacking energy: -278.009 Base-Backbone interact. energy: -0.714 local terms energy: -302.950403 where: bonds (distance) C4'-P energy: -60.846 bonds (distance) P-C4' energy: -50.907 flat angles C4'-P-C4' energy: -61.420 flat angles P-C4'-P energy: -44.206 tors. eta vs tors. theta energy: -85.571 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -1006.868156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.868156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.068156 (E_RNA) where: Base-Base interactions energy: -595.195 where: short stacking energy: -253.584 Base-Backbone interact. energy: -1.467 local terms energy: -273.406017 where: bonds (distance) C4'-P energy: -56.278 bonds (distance) P-C4' energy: -48.317 flat angles C4'-P-C4' energy: -61.880 flat angles P-C4'-P energy: -36.675 tors. eta vs tors. theta energy: -70.256 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -1039.252210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.252210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.052210 (E_RNA) where: Base-Base interactions energy: -616.497 where: short stacking energy: -250.003 Base-Backbone interact. energy: 0.491 local terms energy: -290.046117 where: bonds (distance) C4'-P energy: -53.044 bonds (distance) P-C4' energy: -51.818 flat angles C4'-P-C4' energy: -65.920 flat angles P-C4'-P energy: -43.113 tors. eta vs tors. theta energy: -76.151 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -959.870409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.870409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.070409 (E_RNA) where: Base-Base interactions energy: -569.371 where: short stacking energy: -220.320 Base-Backbone interact. energy: -0.537 local terms energy: -253.162243 where: bonds (distance) C4'-P energy: -42.062 bonds (distance) P-C4' energy: -57.869 flat angles C4'-P-C4' energy: -58.959 flat angles P-C4'-P energy: -34.423 tors. eta vs tors. theta energy: -59.849 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -910.057469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.057469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.657469 (E_RNA) where: Base-Base interactions energy: -517.236 where: short stacking energy: -216.231 Base-Backbone interact. energy: -0.574 local terms energy: -260.847395 where: bonds (distance) C4'-P energy: -49.722 bonds (distance) P-C4' energy: -56.173 flat angles C4'-P-C4' energy: -53.633 flat angles P-C4'-P energy: -40.494 tors. eta vs tors. theta energy: -60.826 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -854.898898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.898898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.498898 (E_RNA) where: Base-Base interactions energy: -479.276 where: short stacking energy: -199.437 Base-Backbone interact. energy: 1.906 local terms energy: -246.128257 where: bonds (distance) C4'-P energy: -47.339 bonds (distance) P-C4' energy: -50.376 flat angles C4'-P-C4' energy: -60.520 flat angles P-C4'-P energy: -36.295 tors. eta vs tors. theta energy: -51.599 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -879.878041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.878041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.478041 (E_RNA) where: Base-Base interactions energy: -503.335 where: short stacking energy: -217.311 Base-Backbone interact. energy: -0.922 local terms energy: -244.220963 where: bonds (distance) C4'-P energy: -54.280 bonds (distance) P-C4' energy: -48.210 flat angles C4'-P-C4' energy: -55.168 flat angles P-C4'-P energy: -27.332 tors. eta vs tors. theta energy: -59.232 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -808.227512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.227512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.627512 (E_RNA) where: Base-Base interactions energy: -451.581 where: short stacking energy: -204.940 Base-Backbone interact. energy: 0.679 local terms energy: -227.725220 where: bonds (distance) C4'-P energy: -41.421 bonds (distance) P-C4' energy: -46.246 flat angles C4'-P-C4' energy: -50.317 flat angles P-C4'-P energy: -37.282 tors. eta vs tors. theta energy: -52.459 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -768.331500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.331500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.931500 (E_RNA) where: Base-Base interactions energy: -428.439 where: short stacking energy: -166.053 Base-Backbone interact. energy: -0.218 local terms energy: -208.274434 where: bonds (distance) C4'-P energy: -40.859 bonds (distance) P-C4' energy: -41.352 flat angles C4'-P-C4' energy: -44.054 flat angles P-C4'-P energy: -42.787 tors. eta vs tors. theta energy: -39.223 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -727.405169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.405169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.405169 (E_RNA) where: Base-Base interactions energy: -387.069 where: short stacking energy: -162.510 Base-Backbone interact. energy: -0.921 local terms energy: -204.415321 where: bonds (distance) C4'-P energy: -38.288 bonds (distance) P-C4' energy: -49.158 flat angles C4'-P-C4' energy: -51.318 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -42.356 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -1109.699764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.699764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.699764 (E_RNA) where: Base-Base interactions energy: -668.903 where: short stacking energy: -257.064 Base-Backbone interact. energy: 1.162 local terms energy: -306.958736 where: bonds (distance) C4'-P energy: -53.172 bonds (distance) P-C4' energy: -66.425 flat angles C4'-P-C4' energy: -62.964 flat angles P-C4'-P energy: -41.224 tors. eta vs tors. theta energy: -83.174 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -1042.057536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.057536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.057536 (E_RNA) where: Base-Base interactions energy: -619.165 where: short stacking energy: -256.204 Base-Backbone interact. energy: -0.943 local terms energy: -286.948835 where: bonds (distance) C4'-P energy: -49.182 bonds (distance) P-C4' energy: -53.426 flat angles C4'-P-C4' energy: -61.687 flat angles P-C4'-P energy: -48.356 tors. eta vs tors. theta energy: -74.298 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -971.066765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.066765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.666765 (E_RNA) where: Base-Base interactions energy: -569.463 where: short stacking energy: -241.410 Base-Backbone interact. energy: -0.584 local terms energy: -269.619910 where: bonds (distance) C4'-P energy: -54.486 bonds (distance) P-C4' energy: -53.883 flat angles C4'-P-C4' energy: -60.739 flat angles P-C4'-P energy: -41.713 tors. eta vs tors. theta energy: -58.799 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -961.948300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.948300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.748300 (E_RNA) where: Base-Base interactions energy: -544.000 where: short stacking energy: -238.652 Base-Backbone interact. energy: 0.359 local terms energy: -285.107421 where: bonds (distance) C4'-P energy: -59.642 bonds (distance) P-C4' energy: -58.259 flat angles C4'-P-C4' energy: -58.050 flat angles P-C4'-P energy: -46.225 tors. eta vs tors. theta energy: -62.932 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -913.790746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.790746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.590746 (E_RNA) where: Base-Base interactions energy: -513.145 where: short stacking energy: -224.839 Base-Backbone interact. energy: 1.284 local terms energy: -268.729652 where: bonds (distance) C4'-P energy: -50.681 bonds (distance) P-C4' energy: -56.558 flat angles C4'-P-C4' energy: -59.402 flat angles P-C4'-P energy: -37.927 tors. eta vs tors. theta energy: -64.162 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -881.833756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.833756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.833756 (E_RNA) where: Base-Base interactions energy: -489.216 where: short stacking energy: -227.107 Base-Backbone interact. energy: -0.300 local terms energy: -257.317231 where: bonds (distance) C4'-P energy: -51.641 bonds (distance) P-C4' energy: -50.028 flat angles C4'-P-C4' energy: -51.310 flat angles P-C4'-P energy: -36.023 tors. eta vs tors. theta energy: -68.316 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -841.277901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.277901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.477901 (E_RNA) where: Base-Base interactions energy: -469.245 where: short stacking energy: -202.825 Base-Backbone interact. energy: 3.190 local terms energy: -238.423482 where: bonds (distance) C4'-P energy: -55.672 bonds (distance) P-C4' energy: -40.383 flat angles C4'-P-C4' energy: -61.448 flat angles P-C4'-P energy: -28.691 tors. eta vs tors. theta energy: -52.229 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -794.692682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.692682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.292682 (E_RNA) where: Base-Base interactions energy: -440.284 where: short stacking energy: -173.720 Base-Backbone interact. energy: -1.826 local terms energy: -221.181843 where: bonds (distance) C4'-P energy: -35.695 bonds (distance) P-C4' energy: -51.251 flat angles C4'-P-C4' energy: -53.631 flat angles P-C4'-P energy: -30.719 tors. eta vs tors. theta energy: -49.885 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -764.279119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.279119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.279119 (E_RNA) where: Base-Base interactions energy: -406.843 where: short stacking energy: -160.348 Base-Backbone interact. energy: -2.698 local terms energy: -219.737899 where: bonds (distance) C4'-P energy: -57.452 bonds (distance) P-C4' energy: -45.355 flat angles C4'-P-C4' energy: -56.254 flat angles P-C4'-P energy: -25.397 tors. eta vs tors. theta energy: -35.280 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -720.750182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.750182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.150182 (E_RNA) where: Base-Base interactions energy: -404.693 where: short stacking energy: -159.719 Base-Backbone interact. energy: 0.458 local terms energy: -186.915564 where: bonds (distance) C4'-P energy: -37.944 bonds (distance) P-C4' energy: -45.817 flat angles C4'-P-C4' energy: -42.580 flat angles P-C4'-P energy: -32.290 tors. eta vs tors. theta energy: -28.285 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -1099.050474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.050474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.250474 (E_RNA) where: Base-Base interactions energy: -662.968 where: short stacking energy: -257.104 Base-Backbone interact. energy: -1.582 local terms energy: -297.700356 where: bonds (distance) C4'-P energy: -60.169 bonds (distance) P-C4' energy: -56.709 flat angles C4'-P-C4' energy: -57.246 flat angles P-C4'-P energy: -46.902 tors. eta vs tors. theta energy: -76.674 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -1061.359852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.359852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.759852 (E_RNA) where: Base-Base interactions energy: -628.726 where: short stacking energy: -278.304 Base-Backbone interact. energy: -1.837 local terms energy: -301.196801 where: bonds (distance) C4'-P energy: -43.146 bonds (distance) P-C4' energy: -60.957 flat angles C4'-P-C4' energy: -70.372 flat angles P-C4'-P energy: -47.386 tors. eta vs tors. theta energy: -79.336 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -968.973931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.973931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.973931 (E_RNA) where: Base-Base interactions energy: -555.630 where: short stacking energy: -248.238 Base-Backbone interact. energy: -0.897 local terms energy: -277.446891 where: bonds (distance) C4'-P energy: -51.744 bonds (distance) P-C4' energy: -56.072 flat angles C4'-P-C4' energy: -60.784 flat angles P-C4'-P energy: -39.224 tors. eta vs tors. theta energy: -69.623 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -931.323768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.323768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.523768 (E_RNA) where: Base-Base interactions energy: -537.927 where: short stacking energy: -219.246 Base-Backbone interact. energy: 0.569 local terms energy: -257.165792 where: bonds (distance) C4'-P energy: -51.504 bonds (distance) P-C4' energy: -46.727 flat angles C4'-P-C4' energy: -58.549 flat angles P-C4'-P energy: -42.546 tors. eta vs tors. theta energy: -57.840 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -888.531217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.531217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.131217 (E_RNA) where: Base-Base interactions energy: -510.546 where: short stacking energy: -238.306 Base-Backbone interact. energy: -1.473 local terms energy: -245.112296 where: bonds (distance) C4'-P energy: -40.102 bonds (distance) P-C4' energy: -49.177 flat angles C4'-P-C4' energy: -53.235 flat angles P-C4'-P energy: -34.648 tors. eta vs tors. theta energy: -67.950 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -862.383088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.383088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.383088 (E_RNA) where: Base-Base interactions energy: -472.177 where: short stacking energy: -207.558 Base-Backbone interact. energy: 0.641 local terms energy: -255.847635 where: bonds (distance) C4'-P energy: -58.193 bonds (distance) P-C4' energy: -43.575 flat angles C4'-P-C4' energy: -53.661 flat angles P-C4'-P energy: -40.984 tors. eta vs tors. theta energy: -59.436 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -824.293841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.293841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.293841 (E_RNA) where: Base-Base interactions energy: -466.169 where: short stacking energy: -202.095 Base-Backbone interact. energy: 3.033 local terms energy: -226.158147 where: bonds (distance) C4'-P energy: -43.796 bonds (distance) P-C4' energy: -50.070 flat angles C4'-P-C4' energy: -51.490 flat angles P-C4'-P energy: -30.851 tors. eta vs tors. theta energy: -49.951 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -791.955279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.955279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.755279 (E_RNA) where: Base-Base interactions energy: -433.199 where: short stacking energy: -181.123 Base-Backbone interact. energy: -2.056 local terms energy: -223.499747 where: bonds (distance) C4'-P energy: -48.646 bonds (distance) P-C4' energy: -60.351 flat angles C4'-P-C4' energy: -26.301 flat angles P-C4'-P energy: -36.290 tors. eta vs tors. theta energy: -51.912 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -751.468555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.468555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.268555 (E_RNA) where: Base-Base interactions energy: -398.631 where: short stacking energy: -165.886 Base-Backbone interact. energy: 0.958 local terms energy: -220.595236 where: bonds (distance) C4'-P energy: -39.633 bonds (distance) P-C4' energy: -60.543 flat angles C4'-P-C4' energy: -54.461 flat angles P-C4'-P energy: -34.438 tors. eta vs tors. theta energy: -31.521 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -730.014008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.014008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.814008 (E_RNA) where: Base-Base interactions energy: -405.711 where: short stacking energy: -167.398 Base-Backbone interact. energy: -0.169 local terms energy: -190.934409 where: bonds (distance) C4'-P energy: -42.502 bonds (distance) P-C4' energy: -28.983 flat angles C4'-P-C4' energy: -52.011 flat angles P-C4'-P energy: -28.135 tors. eta vs tors. theta energy: -39.304 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -1092.083629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.083629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.283629 (E_RNA) where: Base-Base interactions energy: -655.123 where: short stacking energy: -271.326 Base-Backbone interact. energy: -0.484 local terms energy: -299.676296 where: bonds (distance) C4'-P energy: -48.533 bonds (distance) P-C4' energy: -55.526 flat angles C4'-P-C4' energy: -68.925 flat angles P-C4'-P energy: -48.140 tors. eta vs tors. theta energy: -78.553 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -983.065603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.065603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.265603 (E_RNA) where: Base-Base interactions energy: -559.594 where: short stacking energy: -247.721 Base-Backbone interact. energy: -0.546 local terms energy: -286.125614 where: bonds (distance) C4'-P energy: -58.282 bonds (distance) P-C4' energy: -54.065 flat angles C4'-P-C4' energy: -59.729 flat angles P-C4'-P energy: -40.803 tors. eta vs tors. theta energy: -73.246 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -1028.423913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.423913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.623913 (E_RNA) where: Base-Base interactions energy: -622.637 where: short stacking energy: -246.783 Base-Backbone interact. energy: -0.277 local terms energy: -268.710091 where: bonds (distance) C4'-P energy: -47.656 bonds (distance) P-C4' energy: -53.477 flat angles C4'-P-C4' energy: -61.323 flat angles P-C4'-P energy: -36.462 tors. eta vs tors. theta energy: -69.792 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -931.743776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.743776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.943776 (E_RNA) where: Base-Base interactions energy: -534.654 where: short stacking energy: -256.780 Base-Backbone interact. energy: -0.329 local terms energy: -259.961395 where: bonds (distance) C4'-P energy: -47.731 bonds (distance) P-C4' energy: -46.764 flat angles C4'-P-C4' energy: -57.942 flat angles P-C4'-P energy: -39.698 tors. eta vs tors. theta energy: -67.826 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -940.689755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.689755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.689755 (E_RNA) where: Base-Base interactions energy: -537.378 where: short stacking energy: -223.286 Base-Backbone interact. energy: -1.767 local terms energy: -266.544804 where: bonds (distance) C4'-P energy: -52.167 bonds (distance) P-C4' energy: -53.214 flat angles C4'-P-C4' energy: -57.004 flat angles P-C4'-P energy: -40.737 tors. eta vs tors. theta energy: -63.423 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -873.358382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.358382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.558382 (E_RNA) where: Base-Base interactions energy: -482.311 where: short stacking energy: -203.032 Base-Backbone interact. energy: 2.026 local terms energy: -256.273283 where: bonds (distance) C4'-P energy: -62.827 bonds (distance) P-C4' energy: -49.368 flat angles C4'-P-C4' energy: -52.806 flat angles P-C4'-P energy: -36.736 tors. eta vs tors. theta energy: -54.535 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -828.101027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.101027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.101027 (E_RNA) where: Base-Base interactions energy: -455.867 where: short stacking energy: -198.367 Base-Backbone interact. energy: 2.229 local terms energy: -239.462555 where: bonds (distance) C4'-P energy: -44.382 bonds (distance) P-C4' energy: -41.835 flat angles C4'-P-C4' energy: -54.479 flat angles P-C4'-P energy: -38.800 tors. eta vs tors. theta energy: -59.966 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -767.264419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.264419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.064419 (E_RNA) where: Base-Base interactions energy: -418.954 where: short stacking energy: -172.588 Base-Backbone interact. energy: 0.391 local terms energy: -215.500944 where: bonds (distance) C4'-P energy: -32.692 bonds (distance) P-C4' energy: -60.146 flat angles C4'-P-C4' energy: -47.413 flat angles P-C4'-P energy: -32.368 tors. eta vs tors. theta energy: -42.881 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -718.450012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.450012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.450012 (E_RNA) where: Base-Base interactions energy: -376.149 where: short stacking energy: -156.077 Base-Backbone interact. energy: -2.679 local terms energy: -204.622270 where: bonds (distance) C4'-P energy: -44.720 bonds (distance) P-C4' energy: -47.201 flat angles C4'-P-C4' energy: -45.692 flat angles P-C4'-P energy: -30.895 tors. eta vs tors. theta energy: -36.115 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -749.026653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.026653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.826653 (E_RNA) where: Base-Base interactions energy: -406.306 where: short stacking energy: -171.246 Base-Backbone interact. energy: 2.522 local terms energy: -212.042056 where: bonds (distance) C4'-P energy: -41.694 bonds (distance) P-C4' energy: -49.890 flat angles C4'-P-C4' energy: -44.631 flat angles P-C4'-P energy: -33.902 tors. eta vs tors. theta energy: -41.925 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -1110.546976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.546976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.746976 (E_RNA) where: Base-Base interactions energy: -662.047 where: short stacking energy: -269.537 Base-Backbone interact. energy: -0.546 local terms energy: -311.154560 where: bonds (distance) C4'-P energy: -56.683 bonds (distance) P-C4' energy: -63.410 flat angles C4'-P-C4' energy: -68.924 flat angles P-C4'-P energy: -45.087 tors. eta vs tors. theta energy: -77.051 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -974.759621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.759621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.559621 (E_RNA) where: Base-Base interactions energy: -538.299 where: short stacking energy: -239.400 Base-Backbone interact. energy: -1.523 local terms energy: -301.738406 where: bonds (distance) C4'-P energy: -60.433 bonds (distance) P-C4' energy: -60.769 flat angles C4'-P-C4' energy: -59.376 flat angles P-C4'-P energy: -48.625 tors. eta vs tors. theta energy: -72.536 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -982.305108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.305108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.505108 (E_RNA) where: Base-Base interactions energy: -558.992 where: short stacking energy: -228.461 Base-Backbone interact. energy: -0.967 local terms energy: -285.546471 where: bonds (distance) C4'-P energy: -62.604 bonds (distance) P-C4' energy: -50.702 flat angles C4'-P-C4' energy: -61.040 flat angles P-C4'-P energy: -41.611 tors. eta vs tors. theta energy: -69.590 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -939.941614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.941614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.141614 (E_RNA) where: Base-Base interactions energy: -530.447 where: short stacking energy: -250.355 Base-Backbone interact. energy: -0.642 local terms energy: -272.052078 where: bonds (distance) C4'-P energy: -46.025 bonds (distance) P-C4' energy: -53.976 flat angles C4'-P-C4' energy: -65.113 flat angles P-C4'-P energy: -38.060 tors. eta vs tors. theta energy: -68.879 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -927.088340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.088340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.288340 (E_RNA) where: Base-Base interactions energy: -541.149 where: short stacking energy: -219.705 Base-Backbone interact. energy: -0.867 local terms energy: -248.272414 where: bonds (distance) C4'-P energy: -45.008 bonds (distance) P-C4' energy: -49.787 flat angles C4'-P-C4' energy: -60.547 flat angles P-C4'-P energy: -44.546 tors. eta vs tors. theta energy: -48.385 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -891.777636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.777636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.777636 (E_RNA) where: Base-Base interactions energy: -507.459 where: short stacking energy: -226.608 Base-Backbone interact. energy: 1.066 local terms energy: -250.384245 where: bonds (distance) C4'-P energy: -51.365 bonds (distance) P-C4' energy: -47.901 flat angles C4'-P-C4' energy: -54.545 flat angles P-C4'-P energy: -34.930 tors. eta vs tors. theta energy: -61.643 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -817.024231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.024231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.024231 (E_RNA) where: Base-Base interactions energy: -452.215 where: short stacking energy: -185.887 Base-Backbone interact. energy: 0.291 local terms energy: -230.099583 where: bonds (distance) C4'-P energy: -48.428 bonds (distance) P-C4' energy: -50.830 flat angles C4'-P-C4' energy: -55.478 flat angles P-C4'-P energy: -28.868 tors. eta vs tors. theta energy: -46.495 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -783.427394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.427394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.827394 (E_RNA) where: Base-Base interactions energy: -426.628 where: short stacking energy: -182.259 Base-Backbone interact. energy: -0.252 local terms energy: -226.947210 where: bonds (distance) C4'-P energy: -37.663 bonds (distance) P-C4' energy: -60.242 flat angles C4'-P-C4' energy: -43.815 flat angles P-C4'-P energy: -37.514 tors. eta vs tors. theta energy: -47.714 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -771.953780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.953780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.153780 (E_RNA) where: Base-Base interactions energy: -413.064 where: short stacking energy: -175.801 Base-Backbone interact. energy: -0.608 local terms energy: -221.481682 where: bonds (distance) C4'-P energy: -51.938 bonds (distance) P-C4' energy: -50.183 flat angles C4'-P-C4' energy: -45.951 flat angles P-C4'-P energy: -35.662 tors. eta vs tors. theta energy: -37.747 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -727.640426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.640426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.640426 (E_RNA) where: Base-Base interactions energy: -409.831 where: short stacking energy: -168.674 Base-Backbone interact. energy: 1.500 local terms energy: -184.309298 where: bonds (distance) C4'-P energy: -37.530 bonds (distance) P-C4' energy: -47.313 flat angles C4'-P-C4' energy: -33.483 flat angles P-C4'-P energy: -35.962 tors. eta vs tors. theta energy: -30.022 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -1108.599949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.599949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.799949 (E_RNA) where: Base-Base interactions energy: -677.215 where: short stacking energy: -266.687 Base-Backbone interact. energy: -1.337 local terms energy: -293.248049 where: bonds (distance) C4'-P energy: -56.103 bonds (distance) P-C4' energy: -57.187 flat angles C4'-P-C4' energy: -62.538 flat angles P-C4'-P energy: -36.582 tors. eta vs tors. theta energy: -80.838 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -1014.595752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.595752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.795752 (E_RNA) where: Base-Base interactions energy: -582.229 where: short stacking energy: -237.910 Base-Backbone interact. energy: -0.360 local terms energy: -295.206674 where: bonds (distance) C4'-P energy: -63.029 bonds (distance) P-C4' energy: -52.231 flat angles C4'-P-C4' energy: -66.322 flat angles P-C4'-P energy: -44.621 tors. eta vs tors. theta energy: -69.004 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -972.523459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.523459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.323459 (E_RNA) where: Base-Base interactions energy: -555.223 where: short stacking energy: -253.316 Base-Backbone interact. energy: -0.240 local terms energy: -283.860606 where: bonds (distance) C4'-P energy: -52.020 bonds (distance) P-C4' energy: -56.819 flat angles C4'-P-C4' energy: -62.383 flat angles P-C4'-P energy: -38.841 tors. eta vs tors. theta energy: -73.798 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -944.668097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.668097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.868097 (E_RNA) where: Base-Base interactions energy: -554.613 where: short stacking energy: -239.451 Base-Backbone interact. energy: -0.773 local terms energy: -252.481881 where: bonds (distance) C4'-P energy: -49.205 bonds (distance) P-C4' energy: -46.723 flat angles C4'-P-C4' energy: -53.392 flat angles P-C4'-P energy: -32.856 tors. eta vs tors. theta energy: -70.306 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -934.471016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.471016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.271016 (E_RNA) where: Base-Base interactions energy: -538.644 where: short stacking energy: -239.253 Base-Backbone interact. energy: -2.553 local terms energy: -260.073728 where: bonds (distance) C4'-P energy: -57.030 bonds (distance) P-C4' energy: -53.292 flat angles C4'-P-C4' energy: -55.027 flat angles P-C4'-P energy: -30.130 tors. eta vs tors. theta energy: -64.595 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -894.656659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.656659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.656659 (E_RNA) where: Base-Base interactions energy: -487.172 where: short stacking energy: -211.666 Base-Backbone interact. energy: -0.718 local terms energy: -271.766007 where: bonds (distance) C4'-P energy: -45.181 bonds (distance) P-C4' energy: -55.931 flat angles C4'-P-C4' energy: -58.745 flat angles P-C4'-P energy: -51.347 tors. eta vs tors. theta energy: -60.561 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -852.180635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.180635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.380635 (E_RNA) where: Base-Base interactions energy: -469.260 where: short stacking energy: -210.941 Base-Backbone interact. energy: -0.683 local terms energy: -245.438073 where: bonds (distance) C4'-P energy: -44.910 bonds (distance) P-C4' energy: -49.007 flat angles C4'-P-C4' energy: -52.665 flat angles P-C4'-P energy: -43.231 tors. eta vs tors. theta energy: -55.625 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -763.961233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.961233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.361233 (E_RNA) where: Base-Base interactions energy: -390.060 where: short stacking energy: -162.874 Base-Backbone interact. energy: -0.139 local terms energy: -244.163066 where: bonds (distance) C4'-P energy: -58.661 bonds (distance) P-C4' energy: -48.595 flat angles C4'-P-C4' energy: -55.501 flat angles P-C4'-P energy: -40.840 tors. eta vs tors. theta energy: -40.566 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -718.072491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.072491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.472491 (E_RNA) where: Base-Base interactions energy: -371.453 where: short stacking energy: -150.428 Base-Backbone interact. energy: 2.519 local terms energy: -219.538001 where: bonds (distance) C4'-P energy: -48.727 bonds (distance) P-C4' energy: -33.631 flat angles C4'-P-C4' energy: -48.968 flat angles P-C4'-P energy: -42.896 tors. eta vs tors. theta energy: -45.316 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -736.512882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.512882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.112882 (E_RNA) where: Base-Base interactions energy: -425.164 where: short stacking energy: -166.614 Base-Backbone interact. energy: -0.274 local terms energy: -179.675048 where: bonds (distance) C4'-P energy: -38.893 bonds (distance) P-C4' energy: -37.791 flat angles C4'-P-C4' energy: -38.655 flat angles P-C4'-P energy: -26.678 tors. eta vs tors. theta energy: -37.658 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -1086.731057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.731057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.531057 (E_RNA) where: Base-Base interactions energy: -658.348 where: short stacking energy: -263.258 Base-Backbone interact. energy: -1.426 local terms energy: -293.756762 where: bonds (distance) C4'-P energy: -50.840 bonds (distance) P-C4' energy: -58.383 flat angles C4'-P-C4' energy: -65.233 flat angles P-C4'-P energy: -44.561 tors. eta vs tors. theta energy: -74.740 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -1033.258147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.258147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.058147 (E_RNA) where: Base-Base interactions energy: -611.068 where: short stacking energy: -278.504 Base-Backbone interact. energy: 1.188 local terms energy: -290.178285 where: bonds (distance) C4'-P energy: -49.137 bonds (distance) P-C4' energy: -59.390 flat angles C4'-P-C4' energy: -61.815 flat angles P-C4'-P energy: -39.459 tors. eta vs tors. theta energy: -80.377 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -968.795937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.795937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.595937 (E_RNA) where: Base-Base interactions energy: -544.298 where: short stacking energy: -238.583 Base-Backbone interact. energy: -0.177 local terms energy: -291.121224 where: bonds (distance) C4'-P energy: -62.429 bonds (distance) P-C4' energy: -55.433 flat angles C4'-P-C4' energy: -58.275 flat angles P-C4'-P energy: -37.490 tors. eta vs tors. theta energy: -77.493 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -966.516677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.516677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.116677 (E_RNA) where: Base-Base interactions energy: -542.907 where: short stacking energy: -237.603 Base-Backbone interact. energy: -2.066 local terms energy: -290.143614 where: bonds (distance) C4'-P energy: -61.297 bonds (distance) P-C4' energy: -53.744 flat angles C4'-P-C4' energy: -56.952 flat angles P-C4'-P energy: -44.373 tors. eta vs tors. theta energy: -73.778 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -933.422915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.422915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.622915 (E_RNA) where: Base-Base interactions energy: -545.674 where: short stacking energy: -212.574 Base-Backbone interact. energy: -0.944 local terms energy: -250.004569 where: bonds (distance) C4'-P energy: -56.321 bonds (distance) P-C4' energy: -50.840 flat angles C4'-P-C4' energy: -50.661 flat angles P-C4'-P energy: -28.029 tors. eta vs tors. theta energy: -64.154 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -873.383399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.383399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.583399 (E_RNA) where: Base-Base interactions energy: -491.607 where: short stacking energy: -199.881 Base-Backbone interact. energy: -0.377 local terms energy: -244.599633 where: bonds (distance) C4'-P energy: -46.440 bonds (distance) P-C4' energy: -58.376 flat angles C4'-P-C4' energy: -57.979 flat angles P-C4'-P energy: -31.660 tors. eta vs tors. theta energy: -50.145 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -851.739112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.739112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.539112 (E_RNA) where: Base-Base interactions energy: -470.102 where: short stacking energy: -210.702 Base-Backbone interact. energy: 0.603 local terms energy: -249.039964 where: bonds (distance) C4'-P energy: -45.713 bonds (distance) P-C4' energy: -48.235 flat angles C4'-P-C4' energy: -58.566 flat angles P-C4'-P energy: -40.388 tors. eta vs tors. theta energy: -56.137 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -774.214475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.214475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.814475 (E_RNA) where: Base-Base interactions energy: -415.677 where: short stacking energy: -178.396 Base-Backbone interact. energy: 6.131 local terms energy: -233.268702 where: bonds (distance) C4'-P energy: -53.805 bonds (distance) P-C4' energy: -45.006 flat angles C4'-P-C4' energy: -60.456 flat angles P-C4'-P energy: -24.615 tors. eta vs tors. theta energy: -49.386 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -738.501533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.501533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.101533 (E_RNA) where: Base-Base interactions energy: -403.662 where: short stacking energy: -160.529 Base-Backbone interact. energy: -0.945 local terms energy: -202.494705 where: bonds (distance) C4'-P energy: -42.259 bonds (distance) P-C4' energy: -58.199 flat angles C4'-P-C4' energy: -42.115 flat angles P-C4'-P energy: -24.722 tors. eta vs tors. theta energy: -35.200 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -730.930324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.930324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.130324 (E_RNA) where: Base-Base interactions energy: -382.702 where: short stacking energy: -159.978 Base-Backbone interact. energy: -0.708 local terms energy: -210.720579 where: bonds (distance) C4'-P energy: -45.891 bonds (distance) P-C4' energy: -53.429 flat angles C4'-P-C4' energy: -53.625 flat angles P-C4'-P energy: -26.913 tors. eta vs tors. theta energy: -30.863 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -1088.534195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.534195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.534195 (E_RNA) where: Base-Base interactions energy: -661.484 where: short stacking energy: -267.522 Base-Backbone interact. energy: -0.619 local terms energy: -291.430933 where: bonds (distance) C4'-P energy: -60.837 bonds (distance) P-C4' energy: -49.967 flat angles C4'-P-C4' energy: -62.145 flat angles P-C4'-P energy: -42.978 tors. eta vs tors. theta energy: -75.504 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -1040.734014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.734014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.934014 (E_RNA) where: Base-Base interactions energy: -620.781 where: short stacking energy: -260.465 Base-Backbone interact. energy: -0.942 local terms energy: -282.211037 where: bonds (distance) C4'-P energy: -49.649 bonds (distance) P-C4' energy: -54.792 flat angles C4'-P-C4' energy: -56.682 flat angles P-C4'-P energy: -41.721 tors. eta vs tors. theta energy: -79.367 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -968.240804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.240804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.440804 (E_RNA) where: Base-Base interactions energy: -564.324 where: short stacking energy: -241.647 Base-Backbone interact. energy: -1.484 local terms energy: -265.633223 where: bonds (distance) C4'-P energy: -54.850 bonds (distance) P-C4' energy: -57.227 flat angles C4'-P-C4' energy: -52.079 flat angles P-C4'-P energy: -29.002 tors. eta vs tors. theta energy: -72.475 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -962.144860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.144860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.144860 (E_RNA) where: Base-Base interactions energy: -552.149 where: short stacking energy: -244.451 Base-Backbone interact. energy: -0.063 local terms energy: -274.932787 where: bonds (distance) C4'-P energy: -59.814 bonds (distance) P-C4' energy: -50.128 flat angles C4'-P-C4' energy: -60.703 flat angles P-C4'-P energy: -34.368 tors. eta vs tors. theta energy: -69.920 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -933.073840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.073840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.273840 (E_RNA) where: Base-Base interactions energy: -542.116 where: short stacking energy: -233.833 Base-Backbone interact. energy: -1.411 local terms energy: -252.746706 where: bonds (distance) C4'-P energy: -43.685 bonds (distance) P-C4' energy: -49.719 flat angles C4'-P-C4' energy: -50.539 flat angles P-C4'-P energy: -38.901 tors. eta vs tors. theta energy: -69.903 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -873.841395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.841395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.641395 (E_RNA) where: Base-Base interactions energy: -478.437 where: short stacking energy: -221.848 Base-Backbone interact. energy: -0.398 local terms energy: -261.806826 where: bonds (distance) C4'-P energy: -43.557 bonds (distance) P-C4' energy: -53.839 flat angles C4'-P-C4' energy: -55.600 flat angles P-C4'-P energy: -37.896 tors. eta vs tors. theta energy: -70.914 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -866.065629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.065629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.865629 (E_RNA) where: Base-Base interactions energy: -495.750 where: short stacking energy: -201.521 Base-Backbone interact. energy: 0.189 local terms energy: -237.305229 where: bonds (distance) C4'-P energy: -33.009 bonds (distance) P-C4' energy: -45.383 flat angles C4'-P-C4' energy: -63.387 flat angles P-C4'-P energy: -38.690 tors. eta vs tors. theta energy: -56.836 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -790.070225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.070225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.870225 (E_RNA) where: Base-Base interactions energy: -455.852 where: short stacking energy: -203.615 Base-Backbone interact. energy: -0.819 local terms energy: -200.199184 where: bonds (distance) C4'-P energy: -37.812 bonds (distance) P-C4' energy: -45.680 flat angles C4'-P-C4' energy: -43.627 flat angles P-C4'-P energy: -24.834 tors. eta vs tors. theta energy: -48.246 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -743.945656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.945656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.545656 (E_RNA) where: Base-Base interactions energy: -404.188 where: short stacking energy: -184.930 Base-Backbone interact. energy: -1.116 local terms energy: -207.241230 where: bonds (distance) C4'-P energy: -50.466 bonds (distance) P-C4' energy: -53.423 flat angles C4'-P-C4' energy: -36.326 flat angles P-C4'-P energy: -29.182 tors. eta vs tors. theta energy: -37.844 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -724.422857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.422857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.222857 (E_RNA) where: Base-Base interactions energy: -390.717 where: short stacking energy: -163.269 Base-Backbone interact. energy: -0.132 local terms energy: -200.374009 where: bonds (distance) C4'-P energy: -54.448 bonds (distance) P-C4' energy: -45.323 flat angles C4'-P-C4' energy: -45.273 flat angles P-C4'-P energy: -10.313 tors. eta vs tors. theta energy: -45.017 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -1087.799205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.799205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.799205 (E_RNA) where: Base-Base interactions energy: -666.109 where: short stacking energy: -276.566 Base-Backbone interact. energy: -2.123 local terms energy: -284.567855 where: bonds (distance) C4'-P energy: -54.976 bonds (distance) P-C4' energy: -54.695 flat angles C4'-P-C4' energy: -61.474 flat angles P-C4'-P energy: -42.817 tors. eta vs tors. theta energy: -70.605 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -1004.960576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.960576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.960576 (E_RNA) where: Base-Base interactions energy: -588.300 where: short stacking energy: -238.703 Base-Backbone interact. energy: -1.062 local terms energy: -280.598627 where: bonds (distance) C4'-P energy: -52.940 bonds (distance) P-C4' energy: -57.322 flat angles C4'-P-C4' energy: -65.260 flat angles P-C4'-P energy: -38.430 tors. eta vs tors. theta energy: -66.646 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -969.815829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.815829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.015829 (E_RNA) where: Base-Base interactions energy: -562.425 where: short stacking energy: -261.594 Base-Backbone interact. energy: -0.236 local terms energy: -270.355148 where: bonds (distance) C4'-P energy: -52.332 bonds (distance) P-C4' energy: -44.835 flat angles C4'-P-C4' energy: -58.448 flat angles P-C4'-P energy: -40.699 tors. eta vs tors. theta energy: -74.041 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -953.204771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.204771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.204771 (E_RNA) where: Base-Base interactions energy: -569.911 where: short stacking energy: -238.416 Base-Backbone interact. energy: 0.597 local terms energy: -248.891172 where: bonds (distance) C4'-P energy: -45.261 bonds (distance) P-C4' energy: -52.584 flat angles C4'-P-C4' energy: -46.659 flat angles P-C4'-P energy: -34.304 tors. eta vs tors. theta energy: -70.084 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -942.078846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.078846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.878846 (E_RNA) where: Base-Base interactions energy: -535.217 where: short stacking energy: -243.425 Base-Backbone interact. energy: -1.056 local terms energy: -272.605836 where: bonds (distance) C4'-P energy: -45.008 bonds (distance) P-C4' energy: -57.331 flat angles C4'-P-C4' energy: -56.340 flat angles P-C4'-P energy: -39.919 tors. eta vs tors. theta energy: -74.008 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -875.170907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.170907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.970907 (E_RNA) where: Base-Base interactions energy: -486.785 where: short stacking energy: -226.563 Base-Backbone interact. energy: -0.882 local terms energy: -254.303901 where: bonds (distance) C4'-P energy: -49.786 bonds (distance) P-C4' energy: -52.309 flat angles C4'-P-C4' energy: -55.662 flat angles P-C4'-P energy: -34.111 tors. eta vs tors. theta energy: -62.436 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -860.239543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.239543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.239543 (E_RNA) where: Base-Base interactions energy: -493.482 where: short stacking energy: -203.096 Base-Backbone interact. energy: 1.669 local terms energy: -233.426086 where: bonds (distance) C4'-P energy: -49.133 bonds (distance) P-C4' energy: -48.010 flat angles C4'-P-C4' energy: -54.294 flat angles P-C4'-P energy: -26.915 tors. eta vs tors. theta energy: -55.074 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -786.087388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.087388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.687388 (E_RNA) where: Base-Base interactions energy: -440.306 where: short stacking energy: -192.295 Base-Backbone interact. energy: 4.220 local terms energy: -218.601328 where: bonds (distance) C4'-P energy: -47.201 bonds (distance) P-C4' energy: -47.900 flat angles C4'-P-C4' energy: -52.100 flat angles P-C4'-P energy: -32.373 tors. eta vs tors. theta energy: -39.027 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -765.517993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.517993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.717993 (E_RNA) where: Base-Base interactions energy: -398.919 where: short stacking energy: -171.196 Base-Backbone interact. energy: -0.115 local terms energy: -229.684682 where: bonds (distance) C4'-P energy: -51.570 bonds (distance) P-C4' energy: -50.199 flat angles C4'-P-C4' energy: -53.979 flat angles P-C4'-P energy: -30.152 tors. eta vs tors. theta energy: -43.784 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -702.969616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.969616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.769616 (E_RNA) where: Base-Base interactions energy: -389.420 where: short stacking energy: -159.915 Base-Backbone interact. energy: -1.254 local terms energy: -179.094935 where: bonds (distance) C4'-P energy: -40.635 bonds (distance) P-C4' energy: -44.097 flat angles C4'-P-C4' energy: -48.342 flat angles P-C4'-P energy: -16.284 tors. eta vs tors. theta energy: -29.737 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -1097.606228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.606228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.806228 (E_RNA) where: Base-Base interactions energy: -683.887 where: short stacking energy: -276.058 Base-Backbone interact. energy: -1.008 local terms energy: -275.911513 where: bonds (distance) C4'-P energy: -50.258 bonds (distance) P-C4' energy: -47.931 flat angles C4'-P-C4' energy: -63.867 flat angles P-C4'-P energy: -39.978 tors. eta vs tors. theta energy: -73.878 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -1025.869141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.869141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.869141 (E_RNA) where: Base-Base interactions energy: -615.995 where: short stacking energy: -242.435 Base-Backbone interact. energy: -2.061 local terms energy: -272.813051 where: bonds (distance) C4'-P energy: -55.130 bonds (distance) P-C4' energy: -52.613 flat angles C4'-P-C4' energy: -55.506 flat angles P-C4'-P energy: -43.051 tors. eta vs tors. theta energy: -66.514 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -966.094986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.094986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.894986 (E_RNA) where: Base-Base interactions energy: -566.662 where: short stacking energy: -236.448 Base-Backbone interact. energy: 0.719 local terms energy: -266.951670 where: bonds (distance) C4'-P energy: -52.538 bonds (distance) P-C4' energy: -50.220 flat angles C4'-P-C4' energy: -58.650 flat angles P-C4'-P energy: -33.911 tors. eta vs tors. theta energy: -71.633 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -960.829968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.829968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.829968 (E_RNA) where: Base-Base interactions energy: -548.768 where: short stacking energy: -240.919 Base-Backbone interact. energy: -1.016 local terms energy: -276.045786 where: bonds (distance) C4'-P energy: -46.802 bonds (distance) P-C4' energy: -54.106 flat angles C4'-P-C4' energy: -58.071 flat angles P-C4'-P energy: -41.097 tors. eta vs tors. theta energy: -75.970 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -928.547949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.547949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.747949 (E_RNA) where: Base-Base interactions energy: -529.539 where: short stacking energy: -206.253 Base-Backbone interact. energy: -1.102 local terms energy: -261.107183 where: bonds (distance) C4'-P energy: -54.621 bonds (distance) P-C4' energy: -55.380 flat angles C4'-P-C4' energy: -63.899 flat angles P-C4'-P energy: -32.057 tors. eta vs tors. theta energy: -55.151 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -862.019122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.019122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.019122 (E_RNA) where: Base-Base interactions energy: -469.836 where: short stacking energy: -204.831 Base-Backbone interact. energy: -1.516 local terms energy: -255.666760 where: bonds (distance) C4'-P energy: -52.676 bonds (distance) P-C4' energy: -51.833 flat angles C4'-P-C4' energy: -53.280 flat angles P-C4'-P energy: -35.516 tors. eta vs tors. theta energy: -62.361 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -809.864975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.864975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.864975 (E_RNA) where: Base-Base interactions energy: -453.654 where: short stacking energy: -194.692 Base-Backbone interact. energy: -0.519 local terms energy: -220.691542 where: bonds (distance) C4'-P energy: -50.115 bonds (distance) P-C4' energy: -36.460 flat angles C4'-P-C4' energy: -53.860 flat angles P-C4'-P energy: -32.505 tors. eta vs tors. theta energy: -47.752 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -816.553208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.553208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.953208 (E_RNA) where: Base-Base interactions energy: -457.371 where: short stacking energy: -195.685 Base-Backbone interact. energy: 2.615 local terms energy: -232.196957 where: bonds (distance) C4'-P energy: -47.740 bonds (distance) P-C4' energy: -37.968 flat angles C4'-P-C4' energy: -49.050 flat angles P-C4'-P energy: -29.471 tors. eta vs tors. theta energy: -67.967 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -750.122397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.122397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.322397 (E_RNA) where: Base-Base interactions energy: -401.986 where: short stacking energy: -159.084 Base-Backbone interact. energy: -0.437 local terms energy: -210.899348 where: bonds (distance) C4'-P energy: -27.300 bonds (distance) P-C4' energy: -54.406 flat angles C4'-P-C4' energy: -52.667 flat angles P-C4'-P energy: -30.543 tors. eta vs tors. theta energy: -45.984 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -707.287852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.287852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.887852 (E_RNA) where: Base-Base interactions energy: -375.954 where: short stacking energy: -158.767 Base-Backbone interact. energy: 0.088 local terms energy: -209.021176 where: bonds (distance) C4'-P energy: -43.537 bonds (distance) P-C4' energy: -53.310 flat angles C4'-P-C4' energy: -46.143 flat angles P-C4'-P energy: -22.082 tors. eta vs tors. theta energy: -43.949 Dist. restrs. and SS energy: -122.400 (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: 5 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -1091.673275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.673275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.673275 (E_RNA) where: Base-Base interactions energy: -657.289 where: short stacking energy: -271.826 Base-Backbone interact. energy: -1.602 local terms energy: -297.782593 where: bonds (distance) C4'-P energy: -53.124 bonds (distance) P-C4' energy: -61.557 flat angles C4'-P-C4' energy: -60.606 flat angles P-C4'-P energy: -45.526 tors. eta vs tors. theta energy: -76.970 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -1024.673898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.673898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.673898 (E_RNA) where: Base-Base interactions energy: -609.291 where: short stacking energy: -242.006 Base-Backbone interact. energy: -0.559 local terms energy: -279.824650 where: bonds (distance) C4'-P energy: -56.968 bonds (distance) P-C4' energy: -48.724 flat angles C4'-P-C4' energy: -65.050 flat angles P-C4'-P energy: -45.715 tors. eta vs tors. theta energy: -63.367 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -999.779894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.779894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.979894 (E_RNA) where: Base-Base interactions energy: -586.528 where: short stacking energy: -266.026 Base-Backbone interact. energy: -1.293 local terms energy: -275.159524 where: bonds (distance) C4'-P energy: -54.499 bonds (distance) P-C4' energy: -55.231 flat angles C4'-P-C4' energy: -59.695 flat angles P-C4'-P energy: -31.203 tors. eta vs tors. theta energy: -74.532 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -964.787268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.787268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.387268 (E_RNA) where: Base-Base interactions energy: -564.168 where: short stacking energy: -239.307 Base-Backbone interact. energy: 0.145 local terms energy: -269.364329 where: bonds (distance) C4'-P energy: -51.404 bonds (distance) P-C4' energy: -48.419 flat angles C4'-P-C4' energy: -61.086 flat angles P-C4'-P energy: -38.715 tors. eta vs tors. theta energy: -69.741 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -919.550856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.550856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.750856 (E_RNA) where: Base-Base interactions energy: -544.210 where: short stacking energy: -218.913 Base-Backbone interact. energy: 2.457 local terms energy: -240.997311 where: bonds (distance) C4'-P energy: -48.020 bonds (distance) P-C4' energy: -57.280 flat angles C4'-P-C4' energy: -42.154 flat angles P-C4'-P energy: -37.370 tors. eta vs tors. theta energy: -56.173 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -864.777348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.777348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.577348 (E_RNA) where: Base-Base interactions energy: -483.826 where: short stacking energy: -216.172 Base-Backbone interact. energy: 2.746 local terms energy: -250.496997 where: bonds (distance) C4'-P energy: -41.530 bonds (distance) P-C4' energy: -51.510 flat angles C4'-P-C4' energy: -50.999 flat angles P-C4'-P energy: -46.639 tors. eta vs tors. theta energy: -59.819 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -831.101880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.101880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.101880 (E_RNA) where: Base-Base interactions energy: -461.297 where: short stacking energy: -190.859 Base-Backbone interact. energy: 1.680 local terms energy: -236.484326 where: bonds (distance) C4'-P energy: -42.528 bonds (distance) P-C4' energy: -57.956 flat angles C4'-P-C4' energy: -55.284 flat angles P-C4'-P energy: -38.546 tors. eta vs tors. theta energy: -42.169 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -811.426555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.426555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.426555 (E_RNA) where: Base-Base interactions energy: -454.042 where: short stacking energy: -181.826 Base-Backbone interact. energy: 1.293 local terms energy: -223.677644 where: bonds (distance) C4'-P energy: -50.498 bonds (distance) P-C4' energy: -49.597 flat angles C4'-P-C4' energy: -52.052 flat angles P-C4'-P energy: -31.731 tors. eta vs tors. theta energy: -39.799 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -742.436649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.436649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.036649 (E_RNA) where: Base-Base interactions energy: -400.314 where: short stacking energy: -173.321 Base-Backbone interact. energy: -1.366 local terms energy: -209.355832 where: bonds (distance) C4'-P energy: -37.221 bonds (distance) P-C4' energy: -51.818 flat angles C4'-P-C4' energy: -48.908 flat angles P-C4'-P energy: -28.868 tors. eta vs tors. theta energy: -42.541 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -766.442823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.442823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.442823 (E_RNA) where: Base-Base interactions energy: -410.708 where: short stacking energy: -177.041 Base-Backbone interact. energy: -0.589 local terms energy: -220.145326 where: bonds (distance) C4'-P energy: -39.018 bonds (distance) P-C4' energy: -48.742 flat angles C4'-P-C4' energy: -45.431 flat angles P-C4'-P energy: -43.664 tors. eta vs tors. theta energy: -43.292 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -1114.300074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.300074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.500074 (E_RNA) where: Base-Base interactions energy: -666.599 where: short stacking energy: -272.193 Base-Backbone interact. energy: -2.903 local terms energy: -307.997879 where: bonds (distance) C4'-P energy: -52.781 bonds (distance) P-C4' energy: -57.221 flat angles C4'-P-C4' energy: -69.504 flat angles P-C4'-P energy: -50.340 tors. eta vs tors. theta energy: -78.151 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -1049.156438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.156438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.156438 (E_RNA) where: Base-Base interactions energy: -627.514 where: short stacking energy: -240.654 Base-Backbone interact. energy: 0.602 local terms energy: -287.244134 where: bonds (distance) C4'-P energy: -55.333 bonds (distance) P-C4' energy: -54.040 flat angles C4'-P-C4' energy: -66.641 flat angles P-C4'-P energy: -45.421 tors. eta vs tors. theta energy: -65.809 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -985.513167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.513167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.713167 (E_RNA) where: Base-Base interactions energy: -576.838 where: short stacking energy: -264.730 Base-Backbone interact. energy: -0.432 local terms energy: -271.443121 where: bonds (distance) C4'-P energy: -55.285 bonds (distance) P-C4' energy: -49.058 flat angles C4'-P-C4' energy: -57.260 flat angles P-C4'-P energy: -40.547 tors. eta vs tors. theta energy: -69.293 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -965.630768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.630768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.630768 (E_RNA) where: Base-Base interactions energy: -567.638 where: short stacking energy: -234.473 Base-Backbone interact. energy: 0.095 local terms energy: -263.087016 where: bonds (distance) C4'-P energy: -47.604 bonds (distance) P-C4' energy: -51.938 flat angles C4'-P-C4' energy: -60.926 flat angles P-C4'-P energy: -34.901 tors. eta vs tors. theta energy: -67.719 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -944.669642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.669642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.669642 (E_RNA) where: Base-Base interactions energy: -546.584 where: short stacking energy: -231.946 Base-Backbone interact. energy: 0.718 local terms energy: -263.803541 where: bonds (distance) C4'-P energy: -44.252 bonds (distance) P-C4' energy: -55.748 flat angles C4'-P-C4' energy: -57.843 flat angles P-C4'-P energy: -32.847 tors. eta vs tors. theta energy: -73.114 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -847.186806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.186806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.386806 (E_RNA) where: Base-Base interactions energy: -489.489 where: short stacking energy: -213.505 Base-Backbone interact. energy: 0.903 local terms energy: -221.800753 where: bonds (distance) C4'-P energy: -40.559 bonds (distance) P-C4' energy: -50.543 flat angles C4'-P-C4' energy: -59.478 flat angles P-C4'-P energy: -25.235 tors. eta vs tors. theta energy: -45.986 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -847.837763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.837763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.237763 (E_RNA) where: Base-Base interactions energy: -458.083 where: short stacking energy: -206.172 Base-Backbone interact. energy: 0.199 local terms energy: -260.353899 where: bonds (distance) C4'-P energy: -51.102 bonds (distance) P-C4' energy: -47.247 flat angles C4'-P-C4' energy: -58.372 flat angles P-C4'-P energy: -41.584 tors. eta vs tors. theta energy: -62.049 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -812.990722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.990722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.990722 (E_RNA) where: Base-Base interactions energy: -464.528 where: short stacking energy: -197.779 Base-Backbone interact. energy: -1.592 local terms energy: -211.870254 where: bonds (distance) C4'-P energy: -45.132 bonds (distance) P-C4' energy: -47.949 flat angles C4'-P-C4' energy: -40.620 flat angles P-C4'-P energy: -27.959 tors. eta vs tors. theta energy: -50.211 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -743.802126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.802126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.002126 (E_RNA) where: Base-Base interactions energy: -401.295 where: short stacking energy: -161.777 Base-Backbone interact. energy: -2.622 local terms energy: -203.084509 where: bonds (distance) C4'-P energy: -38.466 bonds (distance) P-C4' energy: -49.432 flat angles C4'-P-C4' energy: -59.739 flat angles P-C4'-P energy: -24.235 tors. eta vs tors. theta energy: -31.213 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -715.866272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.866272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.066272 (E_RNA) where: Base-Base interactions energy: -383.889 where: short stacking energy: -157.292 Base-Backbone interact. energy: -0.092 local terms energy: -195.085748 where: bonds (distance) C4'-P energy: -44.204 bonds (distance) P-C4' energy: -51.963 flat angles C4'-P-C4' energy: -42.727 flat angles P-C4'-P energy: -26.819 tors. eta vs tors. theta energy: -29.373 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -1100.879479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.879479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.879479 (E_RNA) where: Base-Base interactions energy: -669.826 where: short stacking energy: -272.221 Base-Backbone interact. energy: -0.714 local terms energy: -295.339428 where: bonds (distance) C4'-P energy: -55.340 bonds (distance) P-C4' energy: -59.711 flat angles C4'-P-C4' energy: -56.771 flat angles P-C4'-P energy: -41.251 tors. eta vs tors. theta energy: -82.266 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -1039.268144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.268144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.268144 (E_RNA) where: Base-Base interactions energy: -630.261 where: short stacking energy: -243.834 Base-Backbone interact. energy: -1.039 local terms energy: -272.968238 where: bonds (distance) C4'-P energy: -52.527 bonds (distance) P-C4' energy: -48.256 flat angles C4'-P-C4' energy: -56.326 flat angles P-C4'-P energy: -44.417 tors. eta vs tors. theta energy: -71.442 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -945.957981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.957981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.157981 (E_RNA) where: Base-Base interactions energy: -545.806 where: short stacking energy: -256.952 Base-Backbone interact. energy: -0.292 local terms energy: -263.059926 where: bonds (distance) C4'-P energy: -43.292 bonds (distance) P-C4' energy: -52.823 flat angles C4'-P-C4' energy: -56.608 flat angles P-C4'-P energy: -43.191 tors. eta vs tors. theta energy: -67.146 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -971.652287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.652287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.652287 (E_RNA) where: Base-Base interactions energy: -555.076 where: short stacking energy: -256.274 Base-Backbone interact. energy: -0.626 local terms energy: -280.949706 where: bonds (distance) C4'-P energy: -46.684 bonds (distance) P-C4' energy: -55.058 flat angles C4'-P-C4' energy: -62.022 flat angles P-C4'-P energy: -44.099 tors. eta vs tors. theta energy: -73.086 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -888.335727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.335727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.935727 (E_RNA) where: Base-Base interactions energy: -511.406 where: short stacking energy: -195.642 Base-Backbone interact. energy: -0.216 local terms energy: -245.314281 where: bonds (distance) C4'-P energy: -45.906 bonds (distance) P-C4' energy: -47.205 flat angles C4'-P-C4' energy: -55.505 flat angles P-C4'-P energy: -38.856 tors. eta vs tors. theta energy: -57.842 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -893.993640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.993640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.793640 (E_RNA) where: Base-Base interactions energy: -508.371 where: short stacking energy: -194.465 Base-Backbone interact. energy: 0.615 local terms energy: -253.037510 where: bonds (distance) C4'-P energy: -49.402 bonds (distance) P-C4' energy: -56.348 flat angles C4'-P-C4' energy: -57.692 flat angles P-C4'-P energy: -35.349 tors. eta vs tors. theta energy: -54.246 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -840.620695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.620695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.420695 (E_RNA) where: Base-Base interactions energy: -461.270 where: short stacking energy: -192.913 Base-Backbone interact. energy: -0.261 local terms energy: -245.889476 where: bonds (distance) C4'-P energy: -52.243 bonds (distance) P-C4' energy: -52.403 flat angles C4'-P-C4' energy: -56.103 flat angles P-C4'-P energy: -27.261 tors. eta vs tors. theta energy: -57.879 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -820.396845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.396845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.396845 (E_RNA) where: Base-Base interactions energy: -440.877 where: short stacking energy: -186.109 Base-Backbone interact. energy: 0.883 local terms energy: -245.402919 where: bonds (distance) C4'-P energy: -54.731 bonds (distance) P-C4' energy: -55.486 flat angles C4'-P-C4' energy: -54.217 flat angles P-C4'-P energy: -35.915 tors. eta vs tors. theta energy: -45.054 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -738.581498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.581498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.981498 (E_RNA) where: Base-Base interactions energy: -398.942 where: short stacking energy: -163.383 Base-Backbone interact. energy: 1.044 local terms energy: -211.082904 where: bonds (distance) C4'-P energy: -37.501 bonds (distance) P-C4' energy: -54.410 flat angles C4'-P-C4' energy: -46.247 flat angles P-C4'-P energy: -39.488 tors. eta vs tors. theta energy: -33.437 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -742.143065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.143065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.543065 (E_RNA) where: Base-Base interactions energy: -389.489 where: short stacking energy: -164.745 Base-Backbone interact. energy: 0.020 local terms energy: -223.074705 where: bonds (distance) C4'-P energy: -51.661 bonds (distance) P-C4' energy: -42.014 flat angles C4'-P-C4' energy: -57.488 flat angles P-C4'-P energy: -29.901 tors. eta vs tors. theta energy: -42.012 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -1103.087305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.087305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.687305 (E_RNA) where: Base-Base interactions energy: -685.092 where: short stacking energy: -268.912 Base-Backbone interact. energy: -1.383 local terms energy: -285.213058 where: bonds (distance) C4'-P energy: -53.171 bonds (distance) P-C4' energy: -56.176 flat angles C4'-P-C4' energy: -57.909 flat angles P-C4'-P energy: -41.855 tors. eta vs tors. theta energy: -76.102 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -1042.579216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.579216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.379216 (E_RNA) where: Base-Base interactions energy: -609.156 where: short stacking energy: -261.217 Base-Backbone interact. energy: -0.942 local terms energy: -299.280750 where: bonds (distance) C4'-P energy: -55.334 bonds (distance) P-C4' energy: -56.635 flat angles C4'-P-C4' energy: -66.775 flat angles P-C4'-P energy: -44.138 tors. eta vs tors. theta energy: -76.399 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -976.701067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.701067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.501067 (E_RNA) where: Base-Base interactions energy: -568.641 where: short stacking energy: -237.456 Base-Backbone interact. energy: -0.909 local terms energy: -273.950803 where: bonds (distance) C4'-P energy: -56.679 bonds (distance) P-C4' energy: -55.294 flat angles C4'-P-C4' energy: -69.589 flat angles P-C4'-P energy: -38.475 tors. eta vs tors. theta energy: -53.914 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -954.775410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.775410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.775410 (E_RNA) where: Base-Base interactions energy: -546.155 where: short stacking energy: -247.486 Base-Backbone interact. energy: 3.161 local terms energy: -276.781928 where: bonds (distance) C4'-P energy: -46.002 bonds (distance) P-C4' energy: -58.362 flat angles C4'-P-C4' energy: -59.865 flat angles P-C4'-P energy: -35.212 tors. eta vs tors. theta energy: -77.341 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -926.012073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.012073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.812073 (E_RNA) where: Base-Base interactions energy: -527.749 where: short stacking energy: -213.464 Base-Backbone interact. energy: -2.826 local terms energy: -262.236407 where: bonds (distance) C4'-P energy: -50.166 bonds (distance) P-C4' energy: -63.525 flat angles C4'-P-C4' energy: -57.404 flat angles P-C4'-P energy: -38.535 tors. eta vs tors. theta energy: -52.608 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -924.756113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.756113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.956113 (E_RNA) where: Base-Base interactions energy: -529.560 where: short stacking energy: -227.941 Base-Backbone interact. energy: -1.164 local terms energy: -257.231730 where: bonds (distance) C4'-P energy: -38.019 bonds (distance) P-C4' energy: -53.939 flat angles C4'-P-C4' energy: -53.954 flat angles P-C4'-P energy: -44.572 tors. eta vs tors. theta energy: -66.748 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -841.053318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.053318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.653318 (E_RNA) where: Base-Base interactions energy: -472.405 where: short stacking energy: -207.630 Base-Backbone interact. energy: 0.067 local terms energy: -237.315346 where: bonds (distance) C4'-P energy: -45.804 bonds (distance) P-C4' energy: -46.539 flat angles C4'-P-C4' energy: -47.268 flat angles P-C4'-P energy: -38.310 tors. eta vs tors. theta energy: -59.395 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -803.009577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.009577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.209577 (E_RNA) where: Base-Base interactions energy: -434.598 where: short stacking energy: -179.011 Base-Backbone interact. energy: 2.742 local terms energy: -234.353431 where: bonds (distance) C4'-P energy: -46.618 bonds (distance) P-C4' energy: -55.268 flat angles C4'-P-C4' energy: -49.830 flat angles P-C4'-P energy: -35.618 tors. eta vs tors. theta energy: -47.019 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -755.445803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.445803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.445803 (E_RNA) where: Base-Base interactions energy: -414.222 where: short stacking energy: -164.035 Base-Backbone interact. energy: -1.176 local terms energy: -205.047787 where: bonds (distance) C4'-P energy: -51.104 bonds (distance) P-C4' energy: -41.365 flat angles C4'-P-C4' energy: -41.649 flat angles P-C4'-P energy: -38.126 tors. eta vs tors. theta energy: -32.805 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -702.199949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.199949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.599949 (E_RNA) where: Base-Base interactions energy: -390.872 where: short stacking energy: -157.805 Base-Backbone interact. energy: -1.069 local terms energy: -180.659227 where: bonds (distance) C4'-P energy: -34.134 bonds (distance) P-C4' energy: -54.228 flat angles C4'-P-C4' energy: -34.488 flat angles P-C4'-P energy: -32.376 tors. eta vs tors. theta energy: -25.433 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -1084.710030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.710030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.910030 (E_RNA) where: Base-Base interactions energy: -645.356 where: short stacking energy: -272.420 Base-Backbone interact. energy: -3.246 local terms energy: -299.307975 where: bonds (distance) C4'-P energy: -48.168 bonds (distance) P-C4' energy: -64.289 flat angles C4'-P-C4' energy: -63.939 flat angles P-C4'-P energy: -44.035 tors. eta vs tors. theta energy: -78.877 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -1031.999455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.999455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.999455 (E_RNA) where: Base-Base interactions energy: -612.669 where: short stacking energy: -259.861 Base-Backbone interact. energy: -2.017 local terms energy: -282.313499 where: bonds (distance) C4'-P energy: -54.488 bonds (distance) P-C4' energy: -39.563 flat angles C4'-P-C4' energy: -64.561 flat angles P-C4'-P energy: -42.945 tors. eta vs tors. theta energy: -80.756 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -991.119507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.119507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.119507 (E_RNA) where: Base-Base interactions energy: -578.882 where: short stacking energy: -254.006 Base-Backbone interact. energy: -0.678 local terms energy: -276.558683 where: bonds (distance) C4'-P energy: -54.882 bonds (distance) P-C4' energy: -53.841 flat angles C4'-P-C4' energy: -57.914 flat angles P-C4'-P energy: -41.568 tors. eta vs tors. theta energy: -68.353 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -962.712925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.712925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.512925 (E_RNA) where: Base-Base interactions energy: -546.325 where: short stacking energy: -246.252 Base-Backbone interact. energy: 0.303 local terms energy: -283.491138 where: bonds (distance) C4'-P energy: -56.517 bonds (distance) P-C4' energy: -53.996 flat angles C4'-P-C4' energy: -66.421 flat angles P-C4'-P energy: -42.270 tors. eta vs tors. theta energy: -64.288 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -931.900849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.900849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.700849 (E_RNA) where: Base-Base interactions energy: -546.731 where: short stacking energy: -213.088 Base-Backbone interact. energy: 3.218 local terms energy: -255.187155 where: bonds (distance) C4'-P energy: -45.295 bonds (distance) P-C4' energy: -49.885 flat angles C4'-P-C4' energy: -64.488 flat angles P-C4'-P energy: -35.521 tors. eta vs tors. theta energy: -59.998 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -876.730651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.730651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.930651 (E_RNA) where: Base-Base interactions energy: -511.433 where: short stacking energy: -201.934 Base-Backbone interact. energy: -1.507 local terms energy: -226.990266 where: bonds (distance) C4'-P energy: -46.033 bonds (distance) P-C4' energy: -48.743 flat angles C4'-P-C4' energy: -52.971 flat angles P-C4'-P energy: -33.615 tors. eta vs tors. theta energy: -45.628 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -812.811591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.811591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.811591 (E_RNA) where: Base-Base interactions energy: -463.148 where: short stacking energy: -202.871 Base-Backbone interact. energy: -0.555 local terms energy: -214.108228 where: bonds (distance) C4'-P energy: -43.619 bonds (distance) P-C4' energy: -46.565 flat angles C4'-P-C4' energy: -50.983 flat angles P-C4'-P energy: -30.439 tors. eta vs tors. theta energy: -42.502 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -842.030247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.030247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.630247 (E_RNA) where: Base-Base interactions energy: -478.336 where: short stacking energy: -206.610 Base-Backbone interact. energy: -1.079 local terms energy: -231.215502 where: bonds (distance) C4'-P energy: -30.706 bonds (distance) P-C4' energy: -55.492 flat angles C4'-P-C4' energy: -48.788 flat angles P-C4'-P energy: -35.916 tors. eta vs tors. theta energy: -60.312 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -793.402126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.402126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.002126 (E_RNA) where: Base-Base interactions energy: -468.296 where: short stacking energy: -181.943 Base-Backbone interact. energy: 0.545 local terms energy: -203.250434 where: bonds (distance) C4'-P energy: -38.630 bonds (distance) P-C4' energy: -46.348 flat angles C4'-P-C4' energy: -46.568 flat angles P-C4'-P energy: -27.778 tors. eta vs tors. theta energy: -43.927 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: 10, replica: 1 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -724.645630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.645630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.645630 (E_RNA) where: Base-Base interactions energy: -392.191 where: short stacking energy: -172.743 Base-Backbone interact. energy: 1.279 local terms energy: -207.732939 where: bonds (distance) C4'-P energy: -48.332 bonds (distance) P-C4' energy: -49.304 flat angles C4'-P-C4' energy: -41.760 flat angles P-C4'-P energy: -33.413 tors. eta vs tors. theta energy: -34.924 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -1086.990559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.990559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.590559 (E_RNA) where: Base-Base interactions energy: -650.661 where: short stacking energy: -274.429 Base-Backbone interact. energy: -1.811 local terms energy: -303.118889 where: bonds (distance) C4'-P energy: -59.840 bonds (distance) P-C4' energy: -60.576 flat angles C4'-P-C4' energy: -58.858 flat angles P-C4'-P energy: -41.070 tors. eta vs tors. theta energy: -82.774 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -1019.940946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.940946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.140946 (E_RNA) where: Base-Base interactions energy: -614.950 where: short stacking energy: -248.333 Base-Backbone interact. energy: -0.484 local terms energy: -267.706796 where: bonds (distance) C4'-P energy: -46.996 bonds (distance) P-C4' energy: -50.033 flat angles C4'-P-C4' energy: -62.934 flat angles P-C4'-P energy: -38.233 tors. eta vs tors. theta energy: -69.511 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -970.197852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.197852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.397852 (E_RNA) where: Base-Base interactions energy: -542.690 where: short stacking energy: -245.902 Base-Backbone interact. energy: -1.629 local terms energy: -289.079230 where: bonds (distance) C4'-P energy: -57.797 bonds (distance) P-C4' energy: -54.437 flat angles C4'-P-C4' energy: -63.598 flat angles P-C4'-P energy: -44.629 tors. eta vs tors. theta energy: -68.618 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -967.607324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.607324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.407324 (E_RNA) where: Base-Base interactions energy: -571.329 where: short stacking energy: -235.036 Base-Backbone interact. energy: 1.227 local terms energy: -264.305489 where: bonds (distance) C4'-P energy: -50.535 bonds (distance) P-C4' energy: -58.604 flat angles C4'-P-C4' energy: -55.962 flat angles P-C4'-P energy: -42.129 tors. eta vs tors. theta energy: -57.075 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -944.144147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.144147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.344147 (E_RNA) where: Base-Base interactions energy: -544.390 where: short stacking energy: -226.526 Base-Backbone interact. energy: -1.487 local terms energy: -261.467059 where: bonds (distance) C4'-P energy: -47.164 bonds (distance) P-C4' energy: -52.316 flat angles C4'-P-C4' energy: -59.484 flat angles P-C4'-P energy: -37.413 tors. eta vs tors. theta energy: -65.090 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -859.598786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.598786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.198786 (E_RNA) where: Base-Base interactions energy: -484.041 where: short stacking energy: -210.787 Base-Backbone interact. energy: -0.717 local terms energy: -243.440353 where: bonds (distance) C4'-P energy: -48.753 bonds (distance) P-C4' energy: -59.358 flat angles C4'-P-C4' energy: -48.610 flat angles P-C4'-P energy: -34.948 tors. eta vs tors. theta energy: -51.772 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -858.614459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.614459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.614459 (E_RNA) where: Base-Base interactions energy: -480.430 where: short stacking energy: -191.944 Base-Backbone interact. energy: 0.279 local terms energy: -243.464077 where: bonds (distance) C4'-P energy: -43.741 bonds (distance) P-C4' energy: -55.319 flat angles C4'-P-C4' energy: -48.233 flat angles P-C4'-P energy: -42.448 tors. eta vs tors. theta energy: -53.722 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -849.270314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.270314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.270314 (E_RNA) where: Base-Base interactions energy: -480.681 where: short stacking energy: -198.423 Base-Backbone interact. energy: 2.039 local terms energy: -235.627719 where: bonds (distance) C4'-P energy: -57.002 bonds (distance) P-C4' energy: -46.007 flat angles C4'-P-C4' energy: -48.463 flat angles P-C4'-P energy: -33.362 tors. eta vs tors. theta energy: -50.793 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -820.945693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.945693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.945693 (E_RNA) where: Base-Base interactions energy: -462.546 where: short stacking energy: -201.329 Base-Backbone interact. energy: -1.003 local terms energy: -222.397314 where: bonds (distance) C4'-P energy: -38.837 bonds (distance) P-C4' energy: -48.281 flat angles C4'-P-C4' energy: -60.398 flat angles P-C4'-P energy: -20.353 tors. eta vs tors. theta energy: -54.527 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -711.089220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.089220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.089220 (E_RNA) where: Base-Base interactions energy: -388.837 where: short stacking energy: -173.920 Base-Backbone interact. energy: 1.417 local terms energy: -188.669350 where: bonds (distance) C4'-P energy: -46.204 bonds (distance) P-C4' energy: -33.729 flat angles C4'-P-C4' energy: -40.356 flat angles P-C4'-P energy: -34.128 tors. eta vs tors. theta energy: -34.252 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -1094.122244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.122244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.122244 (E_RNA) where: Base-Base interactions energy: -655.061 where: short stacking energy: -277.640 Base-Backbone interact. energy: -2.883 local terms energy: -301.178835 where: bonds (distance) C4'-P energy: -54.916 bonds (distance) P-C4' energy: -59.120 flat angles C4'-P-C4' energy: -67.445 flat angles P-C4'-P energy: -46.447 tors. eta vs tors. theta energy: -73.251 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -1028.292515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.292515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.292515 (E_RNA) where: Base-Base interactions energy: -613.974 where: short stacking energy: -243.618 Base-Backbone interact. energy: -0.702 local terms energy: -278.616636 where: bonds (distance) C4'-P energy: -53.853 bonds (distance) P-C4' energy: -58.357 flat angles C4'-P-C4' energy: -56.554 flat angles P-C4'-P energy: -37.557 tors. eta vs tors. theta energy: -72.295 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -1011.967447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.967447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.367447 (E_RNA) where: Base-Base interactions energy: -584.622 where: short stacking energy: -256.879 Base-Backbone interact. energy: -1.173 local terms energy: -296.572325 where: bonds (distance) C4'-P energy: -57.598 bonds (distance) P-C4' energy: -53.444 flat angles C4'-P-C4' energy: -65.276 flat angles P-C4'-P energy: -44.085 tors. eta vs tors. theta energy: -76.170 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -979.832158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.832158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.832158 (E_RNA) where: Base-Base interactions energy: -580.181 where: short stacking energy: -235.081 Base-Backbone interact. energy: -0.350 local terms energy: -264.301806 where: bonds (distance) C4'-P energy: -53.147 bonds (distance) P-C4' energy: -59.061 flat angles C4'-P-C4' energy: -54.689 flat angles P-C4'-P energy: -35.419 tors. eta vs tors. theta energy: -61.985 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -874.811151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.811151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.011151 (E_RNA) where: Base-Base interactions energy: -494.312 where: short stacking energy: -225.381 Base-Backbone interact. energy: -0.454 local terms energy: -243.245744 where: bonds (distance) C4'-P energy: -54.626 bonds (distance) P-C4' energy: -42.996 flat angles C4'-P-C4' energy: -53.735 flat angles P-C4'-P energy: -39.990 tors. eta vs tors. theta energy: -51.899 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -910.361887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.361887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.561887 (E_RNA) where: Base-Base interactions energy: -519.622 where: short stacking energy: -216.397 Base-Backbone interact. energy: -0.316 local terms energy: -253.623612 where: bonds (distance) C4'-P energy: -44.604 bonds (distance) P-C4' energy: -56.476 flat angles C4'-P-C4' energy: -58.604 flat angles P-C4'-P energy: -32.677 tors. eta vs tors. theta energy: -61.262 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -870.548610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.548610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.548610 (E_RNA) where: Base-Base interactions energy: -486.722 where: short stacking energy: -205.565 Base-Backbone interact. energy: -1.190 local terms energy: -247.636751 where: bonds (distance) C4'-P energy: -50.322 bonds (distance) P-C4' energy: -52.326 flat angles C4'-P-C4' energy: -62.708 flat angles P-C4'-P energy: -34.555 tors. eta vs tors. theta energy: -47.726 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -769.201051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.201051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.201051 (E_RNA) where: Base-Base interactions energy: -418.362 where: short stacking energy: -165.039 Base-Backbone interact. energy: -0.829 local terms energy: -215.009922 where: bonds (distance) C4'-P energy: -49.694 bonds (distance) P-C4' energy: -52.402 flat angles C4'-P-C4' energy: -43.397 flat angles P-C4'-P energy: -25.239 tors. eta vs tors. theta energy: -44.279 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -808.081664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.081664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.281664 (E_RNA) where: Base-Base interactions energy: -447.556 where: short stacking energy: -184.121 Base-Backbone interact. energy: 0.199 local terms energy: -223.924382 where: bonds (distance) C4'-P energy: -41.467 bonds (distance) P-C4' energy: -51.542 flat angles C4'-P-C4' energy: -53.479 flat angles P-C4'-P energy: -33.985 tors. eta vs tors. theta energy: -43.452 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -697.973928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.973928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.773928 (E_RNA) where: Base-Base interactions energy: -367.272 where: short stacking energy: -149.753 Base-Backbone interact. energy: -0.971 local terms energy: -196.530886 where: bonds (distance) C4'-P energy: -39.436 bonds (distance) P-C4' energy: -55.271 flat angles C4'-P-C4' energy: -45.687 flat angles P-C4'-P energy: -31.645 tors. eta vs tors. theta energy: -24.492 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -1080.511108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.511108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.511108 (E_RNA) where: Base-Base interactions energy: -662.555 where: short stacking energy: -258.170 Base-Backbone interact. energy: -2.568 local terms energy: -280.387612 where: bonds (distance) C4'-P energy: -49.929 bonds (distance) P-C4' energy: -53.706 flat angles C4'-P-C4' energy: -64.225 flat angles P-C4'-P energy: -36.630 tors. eta vs tors. theta energy: -75.898 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -1016.895220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.895220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.095220 (E_RNA) where: Base-Base interactions energy: -601.109 where: short stacking energy: -252.362 Base-Backbone interact. energy: 0.097 local terms energy: -279.084090 where: bonds (distance) C4'-P energy: -53.549 bonds (distance) P-C4' energy: -53.063 flat angles C4'-P-C4' energy: -62.812 flat angles P-C4'-P energy: -43.107 tors. eta vs tors. theta energy: -66.553 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -1002.982927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.982927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.982927 (E_RNA) where: Base-Base interactions energy: -577.276 where: short stacking energy: -254.493 Base-Backbone interact. energy: 0.005 local terms energy: -290.712250 where: bonds (distance) C4'-P energy: -54.036 bonds (distance) P-C4' energy: -51.474 flat angles C4'-P-C4' energy: -65.896 flat angles P-C4'-P energy: -39.485 tors. eta vs tors. theta energy: -79.820 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -963.282944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.282944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.882944 (E_RNA) where: Base-Base interactions energy: -582.941 where: short stacking energy: -251.315 Base-Backbone interact. energy: -1.716 local terms energy: -247.226324 where: bonds (distance) C4'-P energy: -49.918 bonds (distance) P-C4' energy: -51.959 flat angles C4'-P-C4' energy: -56.311 flat angles P-C4'-P energy: -26.869 tors. eta vs tors. theta energy: -62.169 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -859.950401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.950401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.750401 (E_RNA) where: Base-Base interactions energy: -477.241 where: short stacking energy: -194.064 Base-Backbone interact. energy: 0.159 local terms energy: -249.668933 where: bonds (distance) C4'-P energy: -42.789 bonds (distance) P-C4' energy: -56.847 flat angles C4'-P-C4' energy: -60.079 flat angles P-C4'-P energy: -44.677 tors. eta vs tors. theta energy: -45.277 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -909.933668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.933668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.533668 (E_RNA) where: Base-Base interactions energy: -525.144 where: short stacking energy: -221.282 Base-Backbone interact. energy: -0.998 local terms energy: -252.391440 where: bonds (distance) C4'-P energy: -53.173 bonds (distance) P-C4' energy: -49.674 flat angles C4'-P-C4' energy: -55.788 flat angles P-C4'-P energy: -33.081 tors. eta vs tors. theta energy: -60.676 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -906.704281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.704281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.704281 (E_RNA) where: Base-Base interactions energy: -541.712 where: short stacking energy: -219.710 Base-Backbone interact. energy: -1.996 local terms energy: -227.996813 where: bonds (distance) C4'-P energy: -44.806 bonds (distance) P-C4' energy: -55.888 flat angles C4'-P-C4' energy: -49.590 flat angles P-C4'-P energy: -21.769 tors. eta vs tors. theta energy: -55.943 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -817.063092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.063092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.863092 (E_RNA) where: Base-Base interactions energy: -468.944 where: short stacking energy: -199.626 Base-Backbone interact. energy: 1.107 local terms energy: -216.026661 where: bonds (distance) C4'-P energy: -45.544 bonds (distance) P-C4' energy: -36.458 flat angles C4'-P-C4' energy: -50.818 flat angles P-C4'-P energy: -28.494 tors. eta vs tors. theta energy: -54.713 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -780.834738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.834738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.634738 (E_RNA) where: Base-Base interactions energy: -439.061 where: short stacking energy: -188.913 Base-Backbone interact. energy: 1.722 local terms energy: -210.296280 where: bonds (distance) C4'-P energy: -46.599 bonds (distance) P-C4' energy: -42.370 flat angles C4'-P-C4' energy: -47.176 flat angles P-C4'-P energy: -34.565 tors. eta vs tors. theta energy: -39.587 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -736.422526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.422526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.422526 (E_RNA) where: Base-Base interactions energy: -383.413 where: short stacking energy: -156.580 Base-Backbone interact. energy: -0.218 local terms energy: -217.792075 where: bonds (distance) C4'-P energy: -45.293 bonds (distance) P-C4' energy: -39.320 flat angles C4'-P-C4' energy: -50.312 flat angles P-C4'-P energy: -41.033 tors. eta vs tors. theta energy: -41.834 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -1093.641869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.641869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.841869 (E_RNA) where: Base-Base interactions energy: -667.448 where: short stacking energy: -270.093 Base-Backbone interact. energy: -1.295 local terms energy: -288.099582 where: bonds (distance) C4'-P energy: -46.060 bonds (distance) P-C4' energy: -56.604 flat angles C4'-P-C4' energy: -66.256 flat angles P-C4'-P energy: -44.211 tors. eta vs tors. theta energy: -74.968 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -1054.239940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.239940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.239940 (E_RNA) where: Base-Base interactions energy: -637.321 where: short stacking energy: -263.531 Base-Backbone interact. energy: -0.329 local terms energy: -281.589558 where: bonds (distance) C4'-P energy: -44.110 bonds (distance) P-C4' energy: -58.761 flat angles C4'-P-C4' energy: -64.252 flat angles P-C4'-P energy: -30.607 tors. eta vs tors. theta energy: -83.859 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -1000.657676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.657676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.657676 (E_RNA) where: Base-Base interactions energy: -574.915 where: short stacking energy: -264.105 Base-Backbone interact. energy: 0.183 local terms energy: -290.925592 where: bonds (distance) C4'-P energy: -49.563 bonds (distance) P-C4' energy: -54.077 flat angles C4'-P-C4' energy: -62.738 flat angles P-C4'-P energy: -44.959 tors. eta vs tors. theta energy: -79.589 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -939.539291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.539291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.739291 (E_RNA) where: Base-Base interactions energy: -535.734 where: short stacking energy: -227.129 Base-Backbone interact. energy: -1.148 local terms energy: -265.857809 where: bonds (distance) C4'-P energy: -49.152 bonds (distance) P-C4' energy: -57.732 flat angles C4'-P-C4' energy: -56.606 flat angles P-C4'-P energy: -43.082 tors. eta vs tors. theta energy: -59.286 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -929.899881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.899881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.699881 (E_RNA) where: Base-Base interactions energy: -543.698 where: short stacking energy: -228.057 Base-Backbone interact. energy: -1.339 local terms energy: -251.662845 where: bonds (distance) C4'-P energy: -41.854 bonds (distance) P-C4' energy: -38.730 flat angles C4'-P-C4' energy: -57.557 flat angles P-C4'-P energy: -39.081 tors. eta vs tors. theta energy: -74.441 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -842.524377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.524377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.524377 (E_RNA) where: Base-Base interactions energy: -467.414 where: short stacking energy: -188.300 Base-Backbone interact. energy: 1.448 local terms energy: -241.558232 where: bonds (distance) C4'-P energy: -52.770 bonds (distance) P-C4' energy: -50.953 flat angles C4'-P-C4' energy: -53.570 flat angles P-C4'-P energy: -39.358 tors. eta vs tors. theta energy: -44.907 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -845.056168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.056168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.056168 (E_RNA) where: Base-Base interactions energy: -468.018 where: short stacking energy: -207.563 Base-Backbone interact. energy: -0.439 local terms energy: -241.598965 where: bonds (distance) C4'-P energy: -51.301 bonds (distance) P-C4' energy: -42.186 flat angles C4'-P-C4' energy: -51.862 flat angles P-C4'-P energy: -36.780 tors. eta vs tors. theta energy: -59.471 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -852.150459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.150459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.150459 (E_RNA) where: Base-Base interactions energy: -487.606 where: short stacking energy: -201.292 Base-Backbone interact. energy: -1.606 local terms energy: -227.938232 where: bonds (distance) C4'-P energy: -35.220 bonds (distance) P-C4' energy: -46.060 flat angles C4'-P-C4' energy: -47.488 flat angles P-C4'-P energy: -37.398 tors. eta vs tors. theta energy: -61.772 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -771.197952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.197952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.997952 (E_RNA) where: Base-Base interactions energy: -416.723 where: short stacking energy: -171.103 Base-Backbone interact. energy: -0.841 local terms energy: -220.434257 where: bonds (distance) C4'-P energy: -44.398 bonds (distance) P-C4' energy: -49.536 flat angles C4'-P-C4' energy: -48.863 flat angles P-C4'-P energy: -33.152 tors. eta vs tors. theta energy: -44.485 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -757.965007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.965007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.965007 (E_RNA) where: Base-Base interactions energy: -413.196 where: short stacking energy: -185.383 Base-Backbone interact. energy: -1.261 local terms energy: -208.507146 where: bonds (distance) C4'-P energy: -44.342 bonds (distance) P-C4' energy: -52.667 flat angles C4'-P-C4' energy: -39.691 flat angles P-C4'-P energy: -26.821 tors. eta vs tors. theta energy: -44.986 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -1082.886811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.886811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.686811 (E_RNA) where: Base-Base interactions energy: -641.652 where: short stacking energy: -264.929 Base-Backbone interact. energy: -0.382 local terms energy: -307.653292 where: bonds (distance) C4'-P energy: -58.477 bonds (distance) P-C4' energy: -63.177 flat angles C4'-P-C4' energy: -57.613 flat angles P-C4'-P energy: -50.019 tors. eta vs tors. theta energy: -78.368 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -1040.545870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.545870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.745870 (E_RNA) where: Base-Base interactions energy: -607.215 where: short stacking energy: -262.962 Base-Backbone interact. energy: -1.171 local terms energy: -295.360164 where: bonds (distance) C4'-P energy: -59.507 bonds (distance) P-C4' energy: -54.980 flat angles C4'-P-C4' energy: -61.270 flat angles P-C4'-P energy: -48.065 tors. eta vs tors. theta energy: -71.538 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -964.783852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.783852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.983852 (E_RNA) where: Base-Base interactions energy: -564.631 where: short stacking energy: -231.127 Base-Backbone interact. energy: 1.388 local terms energy: -264.740677 where: bonds (distance) C4'-P energy: -54.149 bonds (distance) P-C4' energy: -49.480 flat angles C4'-P-C4' energy: -62.449 flat angles P-C4'-P energy: -32.748 tors. eta vs tors. theta energy: -65.916 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -974.783151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.783151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.983151 (E_RNA) where: Base-Base interactions energy: -557.338 where: short stacking energy: -239.590 Base-Backbone interact. energy: -0.582 local terms energy: -280.062791 where: bonds (distance) C4'-P energy: -52.715 bonds (distance) P-C4' energy: -53.478 flat angles C4'-P-C4' energy: -58.981 flat angles P-C4'-P energy: -39.999 tors. eta vs tors. theta energy: -74.890 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -889.892062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.892062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.892062 (E_RNA) where: Base-Base interactions energy: -521.920 where: short stacking energy: -221.198 Base-Backbone interact. energy: -0.422 local terms energy: -232.550771 where: bonds (distance) C4'-P energy: -43.956 bonds (distance) P-C4' energy: -46.538 flat angles C4'-P-C4' energy: -59.584 flat angles P-C4'-P energy: -31.162 tors. eta vs tors. theta energy: -51.312 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -831.883282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.883282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.883282 (E_RNA) where: Base-Base interactions energy: -449.972 where: short stacking energy: -205.230 Base-Backbone interact. energy: 0.722 local terms energy: -247.632927 where: bonds (distance) C4'-P energy: -50.100 bonds (distance) P-C4' energy: -50.662 flat angles C4'-P-C4' energy: -57.265 flat angles P-C4'-P energy: -35.990 tors. eta vs tors. theta energy: -53.615 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -843.601314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.601314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.801314 (E_RNA) where: Base-Base interactions energy: -465.025 where: short stacking energy: -200.452 Base-Backbone interact. energy: -0.871 local terms energy: -249.904711 where: bonds (distance) C4'-P energy: -44.937 bonds (distance) P-C4' energy: -55.887 flat angles C4'-P-C4' energy: -52.472 flat angles P-C4'-P energy: -39.935 tors. eta vs tors. theta energy: -56.673 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -837.804670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.804670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.004670 (E_RNA) where: Base-Base interactions energy: -461.990 where: short stacking energy: -191.293 Base-Backbone interact. energy: -1.213 local terms energy: -237.801615 where: bonds (distance) C4'-P energy: -39.073 bonds (distance) P-C4' energy: -47.478 flat angles C4'-P-C4' energy: -61.722 flat angles P-C4'-P energy: -36.746 tors. eta vs tors. theta energy: -52.782 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -781.955573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.955573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.355573 (E_RNA) where: Base-Base interactions energy: -430.608 where: short stacking energy: -175.718 Base-Backbone interact. energy: 0.960 local terms energy: -222.708089 where: bonds (distance) C4'-P energy: -46.009 bonds (distance) P-C4' energy: -47.676 flat angles C4'-P-C4' energy: -49.757 flat angles P-C4'-P energy: -30.041 tors. eta vs tors. theta energy: -49.226 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -728.858563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.858563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.058563 (E_RNA) where: Base-Base interactions energy: -392.810 where: short stacking energy: -174.447 Base-Backbone interact. energy: -0.985 local terms energy: -207.263864 where: bonds (distance) C4'-P energy: -51.437 bonds (distance) P-C4' energy: -48.209 flat angles C4'-P-C4' energy: -45.648 flat angles P-C4'-P energy: -23.366 tors. eta vs tors. theta energy: -38.603 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -1060.547343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.547343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.747343 (E_RNA) where: Base-Base interactions energy: -625.202 where: short stacking energy: -250.581 Base-Backbone interact. energy: -0.857 local terms energy: -297.688153 where: bonds (distance) C4'-P energy: -56.945 bonds (distance) P-C4' energy: -61.534 flat angles C4'-P-C4' energy: -62.525 flat angles P-C4'-P energy: -39.221 tors. eta vs tors. theta energy: -77.463 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -1066.905797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.905797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.105797 (E_RNA) where: Base-Base interactions energy: -644.278 where: short stacking energy: -268.291 Base-Backbone interact. energy: -0.427 local terms energy: -285.400275 where: bonds (distance) C4'-P energy: -49.323 bonds (distance) P-C4' energy: -57.624 flat angles C4'-P-C4' energy: -61.826 flat angles P-C4'-P energy: -41.353 tors. eta vs tors. theta energy: -75.275 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -980.620955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.620955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.620955 (E_RNA) where: Base-Base interactions energy: -561.336 where: short stacking energy: -234.543 Base-Backbone interact. energy: -0.462 local terms energy: -283.823567 where: bonds (distance) C4'-P energy: -56.293 bonds (distance) P-C4' energy: -59.407 flat angles C4'-P-C4' energy: -57.376 flat angles P-C4'-P energy: -36.498 tors. eta vs tors. theta energy: -74.249 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -963.903550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.903550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.903550 (E_RNA) where: Base-Base interactions energy: -564.492 where: short stacking energy: -243.820 Base-Backbone interact. energy: -0.360 local terms energy: -264.051373 where: bonds (distance) C4'-P energy: -50.313 bonds (distance) P-C4' energy: -48.894 flat angles C4'-P-C4' energy: -60.647 flat angles P-C4'-P energy: -32.289 tors. eta vs tors. theta energy: -71.908 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -948.201903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.201903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.401903 (E_RNA) where: Base-Base interactions energy: -558.244 where: short stacking energy: -234.872 Base-Backbone interact. energy: -0.845 local terms energy: -252.312405 where: bonds (distance) C4'-P energy: -46.514 bonds (distance) P-C4' energy: -55.961 flat angles C4'-P-C4' energy: -52.356 flat angles P-C4'-P energy: -34.085 tors. eta vs tors. theta energy: -63.396 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -875.192819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.192819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.392819 (E_RNA) where: Base-Base interactions energy: -492.056 where: short stacking energy: -226.933 Base-Backbone interact. energy: -0.203 local terms energy: -246.133172 where: bonds (distance) C4'-P energy: -47.160 bonds (distance) P-C4' energy: -54.495 flat angles C4'-P-C4' energy: -49.455 flat angles P-C4'-P energy: -36.186 tors. eta vs tors. theta energy: -58.838 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -868.766991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.766991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.766991 (E_RNA) where: Base-Base interactions energy: -483.428 where: short stacking energy: -205.070 Base-Backbone interact. energy: -0.929 local terms energy: -249.409502 where: bonds (distance) C4'-P energy: -51.400 bonds (distance) P-C4' energy: -45.727 flat angles C4'-P-C4' energy: -55.813 flat angles P-C4'-P energy: -40.257 tors. eta vs tors. theta energy: -56.212 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -816.417517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.417517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.217517 (E_RNA) where: Base-Base interactions energy: -445.911 where: short stacking energy: -185.844 Base-Backbone interact. energy: 0.431 local terms energy: -237.737167 where: bonds (distance) C4'-P energy: -49.179 bonds (distance) P-C4' energy: -46.160 flat angles C4'-P-C4' energy: -56.527 flat angles P-C4'-P energy: -29.810 tors. eta vs tors. theta energy: -56.061 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -739.055555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.055555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.255555 (E_RNA) where: Base-Base interactions energy: -410.234 where: short stacking energy: -153.053 Base-Backbone interact. energy: 0.071 local terms energy: -201.091923 where: bonds (distance) C4'-P energy: -39.805 bonds (distance) P-C4' energy: -41.069 flat angles C4'-P-C4' energy: -51.401 flat angles P-C4'-P energy: -41.762 tors. eta vs tors. theta energy: -27.054 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -745.246670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.246670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.646670 (E_RNA) where: Base-Base interactions energy: -418.941 where: short stacking energy: -169.017 Base-Backbone interact. energy: -0.815 local terms energy: -195.890859 where: bonds (distance) C4'-P energy: -38.597 bonds (distance) P-C4' energy: -48.303 flat angles C4'-P-C4' energy: -42.282 flat angles P-C4'-P energy: -27.209 tors. eta vs tors. theta energy: -39.501 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -1059.714426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.714426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.914426 (E_RNA) where: Base-Base interactions energy: -626.910 where: short stacking energy: -271.335 Base-Backbone interact. energy: -0.453 local terms energy: -295.551548 where: bonds (distance) C4'-P energy: -61.641 bonds (distance) P-C4' energy: -56.002 flat angles C4'-P-C4' energy: -60.194 flat angles P-C4'-P energy: -40.742 tors. eta vs tors. theta energy: -76.973 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -1056.006954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.006954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.806954 (E_RNA) where: Base-Base interactions energy: -627.999 where: short stacking energy: -235.235 Base-Backbone interact. energy: -0.147 local terms energy: -294.660447 where: bonds (distance) C4'-P energy: -54.438 bonds (distance) P-C4' energy: -53.374 flat angles C4'-P-C4' energy: -64.789 flat angles P-C4'-P energy: -52.061 tors. eta vs tors. theta energy: -69.998 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -995.018206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.018206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.218206 (E_RNA) where: Base-Base interactions energy: -567.723 where: short stacking energy: -242.025 Base-Backbone interact. energy: 0.081 local terms energy: -290.576786 where: bonds (distance) C4'-P energy: -53.361 bonds (distance) P-C4' energy: -56.970 flat angles C4'-P-C4' energy: -62.880 flat angles P-C4'-P energy: -46.864 tors. eta vs tors. theta energy: -70.502 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -965.801393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.801393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.801393 (E_RNA) where: Base-Base interactions energy: -556.078 where: short stacking energy: -211.829 Base-Backbone interact. energy: -1.755 local terms energy: -272.968551 where: bonds (distance) C4'-P energy: -53.838 bonds (distance) P-C4' energy: -57.386 flat angles C4'-P-C4' energy: -61.815 flat angles P-C4'-P energy: -35.719 tors. eta vs tors. theta energy: -64.211 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -936.404213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.404213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.004213 (E_RNA) where: Base-Base interactions energy: -551.252 where: short stacking energy: -216.231 Base-Backbone interact. energy: -0.393 local terms energy: -253.359715 where: bonds (distance) C4'-P energy: -46.071 bonds (distance) P-C4' energy: -52.953 flat angles C4'-P-C4' energy: -49.442 flat angles P-C4'-P energy: -37.933 tors. eta vs tors. theta energy: -66.960 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -868.607888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.607888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.407888 (E_RNA) where: Base-Base interactions energy: -485.413 where: short stacking energy: -208.218 Base-Backbone interact. energy: 0.452 local terms energy: -250.447288 where: bonds (distance) C4'-P energy: -43.957 bonds (distance) P-C4' energy: -51.624 flat angles C4'-P-C4' energy: -54.998 flat angles P-C4'-P energy: -38.949 tors. eta vs tors. theta energy: -60.919 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -863.668960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.668960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.468960 (E_RNA) where: Base-Base interactions energy: -485.837 where: short stacking energy: -197.664 Base-Backbone interact. energy: -0.711 local terms energy: -243.920031 where: bonds (distance) C4'-P energy: -43.369 bonds (distance) P-C4' energy: -41.938 flat angles C4'-P-C4' energy: -59.576 flat angles P-C4'-P energy: -42.582 tors. eta vs tors. theta energy: -56.455 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -812.592606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.592606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.592606 (E_RNA) where: Base-Base interactions energy: -452.034 where: short stacking energy: -177.439 Base-Backbone interact. energy: -1.005 local terms energy: -224.553937 where: bonds (distance) C4'-P energy: -48.414 bonds (distance) P-C4' energy: -47.019 flat angles C4'-P-C4' energy: -57.399 flat angles P-C4'-P energy: -24.550 tors. eta vs tors. theta energy: -47.172 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -765.840554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.840554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.040554 (E_RNA) where: Base-Base interactions energy: -403.800 where: short stacking energy: -164.949 Base-Backbone interact. energy: 0.214 local terms energy: -225.454773 where: bonds (distance) C4'-P energy: -37.975 bonds (distance) P-C4' energy: -50.363 flat angles C4'-P-C4' energy: -48.601 flat angles P-C4'-P energy: -45.831 tors. eta vs tors. theta energy: -42.686 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -750.578152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.578152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.778152 (E_RNA) where: Base-Base interactions energy: -398.534 where: short stacking energy: -169.595 Base-Backbone interact. energy: -0.787 local terms energy: -223.457205 where: bonds (distance) C4'-P energy: -49.975 bonds (distance) P-C4' energy: -48.460 flat angles C4'-P-C4' energy: -43.757 flat angles P-C4'-P energy: -36.296 tors. eta vs tors. theta energy: -44.970 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -1081.868194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.868194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.868194 (E_RNA) where: Base-Base interactions energy: -643.377 where: short stacking energy: -263.226 Base-Backbone interact. energy: -1.758 local terms energy: -301.733657 where: bonds (distance) C4'-P energy: -60.496 bonds (distance) P-C4' energy: -57.824 flat angles C4'-P-C4' energy: -68.920 flat angles P-C4'-P energy: -40.695 tors. eta vs tors. theta energy: -73.799 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -1075.410413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.410413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.410413 (E_RNA) where: Base-Base interactions energy: -648.407 where: short stacking energy: -253.878 Base-Backbone interact. energy: -0.479 local terms energy: -291.523717 where: bonds (distance) C4'-P energy: -51.180 bonds (distance) P-C4' energy: -58.991 flat angles C4'-P-C4' energy: -63.908 flat angles P-C4'-P energy: -45.764 tors. eta vs tors. theta energy: -71.681 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -993.762823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.762823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.962823 (E_RNA) where: Base-Base interactions energy: -571.802 where: short stacking energy: -240.673 Base-Backbone interact. energy: 0.352 local terms energy: -285.512805 where: bonds (distance) C4'-P energy: -52.452 bonds (distance) P-C4' energy: -57.591 flat angles C4'-P-C4' energy: -60.832 flat angles P-C4'-P energy: -42.746 tors. eta vs tors. theta energy: -71.891 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -949.056036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.056036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.056036 (E_RNA) where: Base-Base interactions energy: -547.161 where: short stacking energy: -240.444 Base-Backbone interact. energy: -1.617 local terms energy: -265.277980 where: bonds (distance) C4'-P energy: -46.029 bonds (distance) P-C4' energy: -48.966 flat angles C4'-P-C4' energy: -56.195 flat angles P-C4'-P energy: -42.998 tors. eta vs tors. theta energy: -71.091 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -920.335287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.335287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.135287 (E_RNA) where: Base-Base interactions energy: -515.921 where: short stacking energy: -226.749 Base-Backbone interact. energy: -1.211 local terms energy: -270.003385 where: bonds (distance) C4'-P energy: -54.677 bonds (distance) P-C4' energy: -61.061 flat angles C4'-P-C4' energy: -55.402 flat angles P-C4'-P energy: -35.417 tors. eta vs tors. theta energy: -63.447 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -861.792568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.792568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.992568 (E_RNA) where: Base-Base interactions energy: -476.859 where: short stacking energy: -203.945 Base-Backbone interact. energy: 0.238 local terms energy: -248.372037 where: bonds (distance) C4'-P energy: -53.354 bonds (distance) P-C4' energy: -54.119 flat angles C4'-P-C4' energy: -54.055 flat angles P-C4'-P energy: -31.296 tors. eta vs tors. theta energy: -55.549 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -872.136836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.136836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.936836 (E_RNA) where: Base-Base interactions energy: -506.784 where: short stacking energy: -215.623 Base-Backbone interact. energy: -0.691 local terms energy: -231.462539 where: bonds (distance) C4'-P energy: -53.616 bonds (distance) P-C4' energy: -43.904 flat angles C4'-P-C4' energy: -43.559 flat angles P-C4'-P energy: -30.018 tors. eta vs tors. theta energy: -60.365 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -826.012176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.012176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.612176 (E_RNA) where: Base-Base interactions energy: -472.686 where: short stacking energy: -202.106 Base-Backbone interact. energy: 0.164 local terms energy: -222.090096 where: bonds (distance) C4'-P energy: -27.040 bonds (distance) P-C4' energy: -54.809 flat angles C4'-P-C4' energy: -53.258 flat angles P-C4'-P energy: -32.731 tors. eta vs tors. theta energy: -54.252 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -765.706792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.706792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.506792 (E_RNA) where: Base-Base interactions energy: -418.215 where: short stacking energy: -170.185 Base-Backbone interact. energy: 3.948 local terms energy: -218.239272 where: bonds (distance) C4'-P energy: -54.857 bonds (distance) P-C4' energy: -40.613 flat angles C4'-P-C4' energy: -49.157 flat angles P-C4'-P energy: -27.541 tors. eta vs tors. theta energy: -46.071 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -728.807741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.807741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.607741 (E_RNA) where: Base-Base interactions energy: -387.152 where: short stacking energy: -171.396 Base-Backbone interact. energy: -0.227 local terms energy: -208.228811 where: bonds (distance) C4'-P energy: -55.990 bonds (distance) P-C4' energy: -46.165 flat angles C4'-P-C4' energy: -42.576 flat angles P-C4'-P energy: -22.849 tors. eta vs tors. theta energy: -40.648 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -1067.661005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.661005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.861005 (E_RNA) where: Base-Base interactions energy: -644.840 where: short stacking energy: -267.239 Base-Backbone interact. energy: -1.393 local terms energy: -284.628090 where: bonds (distance) C4'-P energy: -58.187 bonds (distance) P-C4' energy: -49.397 flat angles C4'-P-C4' energy: -63.819 flat angles P-C4'-P energy: -40.301 tors. eta vs tors. theta energy: -72.924 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -1059.475815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.475815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.675815 (E_RNA) where: Base-Base interactions energy: -641.084 where: short stacking energy: -241.461 Base-Backbone interact. energy: 0.734 local terms energy: -282.325812 where: bonds (distance) C4'-P energy: -52.449 bonds (distance) P-C4' energy: -57.861 flat angles C4'-P-C4' energy: -62.277 flat angles P-C4'-P energy: -43.930 tors. eta vs tors. theta energy: -65.809 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -962.399539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.399539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.399539 (E_RNA) where: Base-Base interactions energy: -545.509 where: short stacking energy: -240.938 Base-Backbone interact. energy: -0.365 local terms energy: -281.525517 where: bonds (distance) C4'-P energy: -54.382 bonds (distance) P-C4' energy: -57.351 flat angles C4'-P-C4' energy: -60.807 flat angles P-C4'-P energy: -40.534 tors. eta vs tors. theta energy: -68.453 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -959.339078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.339078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.339078 (E_RNA) where: Base-Base interactions energy: -562.682 where: short stacking energy: -232.676 Base-Backbone interact. energy: -0.498 local terms energy: -261.159467 where: bonds (distance) C4'-P energy: -44.003 bonds (distance) P-C4' energy: -60.212 flat angles C4'-P-C4' energy: -58.018 flat angles P-C4'-P energy: -35.279 tors. eta vs tors. theta energy: -63.647 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -920.571666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.571666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.971666 (E_RNA) where: Base-Base interactions energy: -531.859 where: short stacking energy: -209.846 Base-Backbone interact. energy: -1.202 local terms energy: -257.911464 where: bonds (distance) C4'-P energy: -55.296 bonds (distance) P-C4' energy: -50.889 flat angles C4'-P-C4' energy: -58.775 flat angles P-C4'-P energy: -37.690 tors. eta vs tors. theta energy: -55.261 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -861.940533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.940533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.740533 (E_RNA) where: Base-Base interactions energy: -477.692 where: short stacking energy: -213.293 Base-Backbone interact. energy: -0.732 local terms energy: -250.317274 where: bonds (distance) C4'-P energy: -47.059 bonds (distance) P-C4' energy: -48.586 flat angles C4'-P-C4' energy: -56.850 flat angles P-C4'-P energy: -38.934 tors. eta vs tors. theta energy: -58.890 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -869.306722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.306722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.106722 (E_RNA) where: Base-Base interactions energy: -517.781 where: short stacking energy: -213.367 Base-Backbone interact. energy: -0.861 local terms energy: -217.464187 where: bonds (distance) C4'-P energy: -38.956 bonds (distance) P-C4' energy: -43.366 flat angles C4'-P-C4' energy: -46.672 flat angles P-C4'-P energy: -33.967 tors. eta vs tors. theta energy: -54.504 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -791.188576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.188576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.788576 (E_RNA) where: Base-Base interactions energy: -440.504 where: short stacking energy: -189.355 Base-Backbone interact. energy: 1.141 local terms energy: -220.426408 where: bonds (distance) C4'-P energy: -40.667 bonds (distance) P-C4' energy: -50.171 flat angles C4'-P-C4' energy: -44.973 flat angles P-C4'-P energy: -32.844 tors. eta vs tors. theta energy: -51.771 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -762.971647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.971647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.771647 (E_RNA) where: Base-Base interactions energy: -415.936 where: short stacking energy: -167.366 Base-Backbone interact. energy: 0.420 local terms energy: -214.256171 where: bonds (distance) C4'-P energy: -42.455 bonds (distance) P-C4' energy: -38.881 flat angles C4'-P-C4' energy: -56.679 flat angles P-C4'-P energy: -31.262 tors. eta vs tors. theta energy: -44.978 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -741.856012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.856012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.456012 (E_RNA) where: Base-Base interactions energy: -407.900 where: short stacking energy: -181.153 Base-Backbone interact. energy: 0.105 local terms energy: -202.660445 where: bonds (distance) C4'-P energy: -20.951 bonds (distance) P-C4' energy: -52.535 flat angles C4'-P-C4' energy: -41.486 flat angles P-C4'-P energy: -38.332 tors. eta vs tors. theta energy: -49.356 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -1074.579426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.579426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.579426 (E_RNA) where: Base-Base interactions energy: -651.688 where: short stacking energy: -244.279 Base-Backbone interact. energy: -2.288 local terms energy: -285.604028 where: bonds (distance) C4'-P energy: -59.904 bonds (distance) P-C4' energy: -53.753 flat angles C4'-P-C4' energy: -54.669 flat angles P-C4'-P energy: -39.366 tors. eta vs tors. theta energy: -77.912 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -1060.017163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.017163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.217163 (E_RNA) where: Base-Base interactions energy: -622.703 where: short stacking energy: -255.670 Base-Backbone interact. energy: -1.904 local terms energy: -298.610508 where: bonds (distance) C4'-P energy: -60.862 bonds (distance) P-C4' energy: -51.212 flat angles C4'-P-C4' energy: -66.826 flat angles P-C4'-P energy: -49.762 tors. eta vs tors. theta energy: -69.948 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -975.817383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.817383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.417383 (E_RNA) where: Base-Base interactions energy: -553.848 where: short stacking energy: -234.082 Base-Backbone interact. energy: -1.101 local terms energy: -289.468179 where: bonds (distance) C4'-P energy: -64.596 bonds (distance) P-C4' energy: -52.986 flat angles C4'-P-C4' energy: -62.817 flat angles P-C4'-P energy: -43.341 tors. eta vs tors. theta energy: -65.728 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -950.829015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.829015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.029015 (E_RNA) where: Base-Base interactions energy: -549.080 where: short stacking energy: -245.265 Base-Backbone interact. energy: 0.738 local terms energy: -265.687224 where: bonds (distance) C4'-P energy: -50.947 bonds (distance) P-C4' energy: -50.524 flat angles C4'-P-C4' energy: -64.937 flat angles P-C4'-P energy: -33.929 tors. eta vs tors. theta energy: -65.351 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -881.917494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.917494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.917494 (E_RNA) where: Base-Base interactions energy: -485.472 where: short stacking energy: -213.467 Base-Backbone interact. energy: -2.301 local terms energy: -259.144450 where: bonds (distance) C4'-P energy: -47.617 bonds (distance) P-C4' energy: -54.312 flat angles C4'-P-C4' energy: -52.591 flat angles P-C4'-P energy: -39.273 tors. eta vs tors. theta energy: -65.352 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -883.000739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.000739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.000739 (E_RNA) where: Base-Base interactions energy: -499.792 where: short stacking energy: -203.194 Base-Backbone interact. energy: -0.691 local terms energy: -247.517587 where: bonds (distance) C4'-P energy: -44.007 bonds (distance) P-C4' energy: -56.482 flat angles C4'-P-C4' energy: -52.537 flat angles P-C4'-P energy: -32.436 tors. eta vs tors. theta energy: -62.056 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -867.080600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.080600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.080600 (E_RNA) where: Base-Base interactions energy: -500.156 where: short stacking energy: -214.899 Base-Backbone interact. energy: 0.746 local terms energy: -232.670735 where: bonds (distance) C4'-P energy: -46.871 bonds (distance) P-C4' energy: -45.880 flat angles C4'-P-C4' energy: -48.933 flat angles P-C4'-P energy: -31.522 tors. eta vs tors. theta energy: -59.465 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -831.039950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.039950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.439950 (E_RNA) where: Base-Base interactions energy: -485.513 where: short stacking energy: -207.332 Base-Backbone interact. energy: -0.071 local terms energy: -215.856182 where: bonds (distance) C4'-P energy: -47.463 bonds (distance) P-C4' energy: -50.585 flat angles C4'-P-C4' energy: -41.313 flat angles P-C4'-P energy: -29.132 tors. eta vs tors. theta energy: -47.363 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -784.004891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.004891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.004891 (E_RNA) where: Base-Base interactions energy: -440.160 where: short stacking energy: -177.163 Base-Backbone interact. energy: -1.486 local terms energy: -207.359776 where: bonds (distance) C4'-P energy: -32.966 bonds (distance) P-C4' energy: -52.668 flat angles C4'-P-C4' energy: -46.125 flat angles P-C4'-P energy: -27.599 tors. eta vs tors. theta energy: -48.001 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -720.768860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.768860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.768860 (E_RNA) where: Base-Base interactions energy: -386.884 where: short stacking energy: -157.402 Base-Backbone interact. energy: -0.797 local terms energy: -198.087868 where: bonds (distance) C4'-P energy: -49.349 bonds (distance) P-C4' energy: -54.955 flat angles C4'-P-C4' energy: -36.860 flat angles P-C4'-P energy: -12.969 tors. eta vs tors. theta energy: -43.955 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -1076.256955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.256955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.256955 (E_RNA) where: Base-Base interactions energy: -642.306 where: short stacking energy: -262.107 Base-Backbone interact. energy: -1.656 local terms energy: -297.295030 where: bonds (distance) C4'-P energy: -50.752 bonds (distance) P-C4' energy: -61.635 flat angles C4'-P-C4' energy: -60.859 flat angles P-C4'-P energy: -47.495 tors. eta vs tors. theta energy: -76.555 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -1042.332685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.332685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.532685 (E_RNA) where: Base-Base interactions energy: -621.876 where: short stacking energy: -252.407 Base-Backbone interact. energy: -0.392 local terms energy: -283.265145 where: bonds (distance) C4'-P energy: -48.589 bonds (distance) P-C4' energy: -53.850 flat angles C4'-P-C4' energy: -65.576 flat angles P-C4'-P energy: -41.974 tors. eta vs tors. theta energy: -73.276 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -994.375069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.375069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.175069 (E_RNA) where: Base-Base interactions energy: -571.006 where: short stacking energy: -250.944 Base-Backbone interact. energy: -0.720 local terms energy: -289.448389 where: bonds (distance) C4'-P energy: -49.823 bonds (distance) P-C4' energy: -57.754 flat angles C4'-P-C4' energy: -57.015 flat angles P-C4'-P energy: -43.656 tors. eta vs tors. theta energy: -81.201 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -970.192366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.192366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.192366 (E_RNA) where: Base-Base interactions energy: -569.131 where: short stacking energy: -252.645 Base-Backbone interact. energy: -0.589 local terms energy: -265.471667 where: bonds (distance) C4'-P energy: -52.348 bonds (distance) P-C4' energy: -51.864 flat angles C4'-P-C4' energy: -60.061 flat angles P-C4'-P energy: -33.120 tors. eta vs tors. theta energy: -68.079 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -883.919744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.919744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.719744 (E_RNA) where: Base-Base interactions energy: -491.578 where: short stacking energy: -221.826 Base-Backbone interact. energy: -0.368 local terms energy: -258.773019 where: bonds (distance) C4'-P energy: -44.197 bonds (distance) P-C4' energy: -50.468 flat angles C4'-P-C4' energy: -58.474 flat angles P-C4'-P energy: -36.689 tors. eta vs tors. theta energy: -68.944 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -904.764204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.764204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.564204 (E_RNA) where: Base-Base interactions energy: -521.484 where: short stacking energy: -214.793 Base-Backbone interact. energy: 0.957 local terms energy: -251.037512 where: bonds (distance) C4'-P energy: -53.480 bonds (distance) P-C4' energy: -54.273 flat angles C4'-P-C4' energy: -48.475 flat angles P-C4'-P energy: -37.816 tors. eta vs tors. theta energy: -56.994 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -864.538992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.538992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.338992 (E_RNA) where: Base-Base interactions energy: -478.597 where: short stacking energy: -215.841 Base-Backbone interact. energy: -1.174 local terms energy: -251.568798 where: bonds (distance) C4'-P energy: -45.228 bonds (distance) P-C4' energy: -49.232 flat angles C4'-P-C4' energy: -48.781 flat angles P-C4'-P energy: -44.126 tors. eta vs tors. theta energy: -64.202 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -804.045901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.045901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.045901 (E_RNA) where: Base-Base interactions energy: -437.402 where: short stacking energy: -183.136 Base-Backbone interact. energy: -0.788 local terms energy: -230.855310 where: bonds (distance) C4'-P energy: -51.759 bonds (distance) P-C4' energy: -49.694 flat angles C4'-P-C4' energy: -54.976 flat angles P-C4'-P energy: -28.917 tors. eta vs tors. theta energy: -45.509 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -786.388056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.388056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.388056 (E_RNA) where: Base-Base interactions energy: -468.704 where: short stacking energy: -187.307 Base-Backbone interact. energy: 0.007 local terms energy: -191.691273 where: bonds (distance) C4'-P energy: -41.241 bonds (distance) P-C4' energy: -46.009 flat angles C4'-P-C4' energy: -37.440 flat angles P-C4'-P energy: -23.517 tors. eta vs tors. theta energy: -43.484 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -753.595543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.595543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.595543 (E_RNA) where: Base-Base interactions energy: -399.033 where: short stacking energy: -166.224 Base-Backbone interact. energy: 1.632 local terms energy: -221.194649 where: bonds (distance) C4'-P energy: -46.793 bonds (distance) P-C4' energy: -55.782 flat angles C4'-P-C4' energy: -50.686 flat angles P-C4'-P energy: -26.049 tors. eta vs tors. theta energy: -41.885 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -1075.712636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.712636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.912636 (E_RNA) where: Base-Base interactions energy: -650.142 where: short stacking energy: -265.301 Base-Backbone interact. energy: 0.450 local terms energy: -289.220283 where: bonds (distance) C4'-P energy: -52.570 bonds (distance) P-C4' energy: -59.948 flat angles C4'-P-C4' energy: -59.895 flat angles P-C4'-P energy: -41.098 tors. eta vs tors. theta energy: -75.709 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -1083.029063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.029063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.029063 (E_RNA) where: Base-Base interactions energy: -657.956 where: short stacking energy: -254.212 Base-Backbone interact. energy: -0.358 local terms energy: -289.714625 where: bonds (distance) C4'-P energy: -54.137 bonds (distance) P-C4' energy: -51.977 flat angles C4'-P-C4' energy: -63.589 flat angles P-C4'-P energy: -46.545 tors. eta vs tors. theta energy: -73.468 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -983.115484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.115484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.115484 (E_RNA) where: Base-Base interactions energy: -578.830 where: short stacking energy: -246.115 Base-Backbone interact. energy: -0.317 local terms energy: -268.968251 where: bonds (distance) C4'-P energy: -43.931 bonds (distance) P-C4' energy: -48.599 flat angles C4'-P-C4' energy: -59.793 flat angles P-C4'-P energy: -41.814 tors. eta vs tors. theta energy: -74.830 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -965.923052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.923052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.323052 (E_RNA) where: Base-Base interactions energy: -565.337 where: short stacking energy: -228.523 Base-Backbone interact. energy: -0.223 local terms energy: -270.763620 where: bonds (distance) C4'-P energy: -47.763 bonds (distance) P-C4' energy: -53.914 flat angles C4'-P-C4' energy: -53.707 flat angles P-C4'-P energy: -43.825 tors. eta vs tors. theta energy: -71.555 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -914.666768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.666768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.866768 (E_RNA) where: Base-Base interactions energy: -509.680 where: short stacking energy: -226.371 Base-Backbone interact. energy: -0.466 local terms energy: -267.720711 where: bonds (distance) C4'-P energy: -52.545 bonds (distance) P-C4' energy: -48.658 flat angles C4'-P-C4' energy: -61.422 flat angles P-C4'-P energy: -42.097 tors. eta vs tors. theta energy: -62.999 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -915.108277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.108277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.308277 (E_RNA) where: Base-Base interactions energy: -522.245 where: short stacking energy: -225.093 Base-Backbone interact. energy: -0.754 local terms energy: -255.308795 where: bonds (distance) C4'-P energy: -55.345 bonds (distance) P-C4' energy: -50.115 flat angles C4'-P-C4' energy: -59.503 flat angles P-C4'-P energy: -30.447 tors. eta vs tors. theta energy: -59.899 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -876.674226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.674226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.674226 (E_RNA) where: Base-Base interactions energy: -496.583 where: short stacking energy: -203.480 Base-Backbone interact. energy: -1.314 local terms energy: -243.776826 where: bonds (distance) C4'-P energy: -55.108 bonds (distance) P-C4' energy: -48.231 flat angles C4'-P-C4' energy: -48.027 flat angles P-C4'-P energy: -38.373 tors. eta vs tors. theta energy: -54.038 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -753.077247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.077247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.677247 (E_RNA) where: Base-Base interactions energy: -446.249 where: short stacking energy: -194.598 Base-Backbone interact. energy: -0.701 local terms energy: -174.727989 where: bonds (distance) C4'-P energy: -43.041 bonds (distance) P-C4' energy: -31.180 flat angles C4'-P-C4' energy: -49.785 flat angles P-C4'-P energy: -13.293 tors. eta vs tors. theta energy: -37.429 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -741.305868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.305868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.305868 (E_RNA) where: Base-Base interactions energy: -389.143 where: short stacking energy: -154.896 Base-Backbone interact. energy: -0.744 local terms energy: -216.418597 where: bonds (distance) C4'-P energy: -47.174 bonds (distance) P-C4' energy: -46.981 flat angles C4'-P-C4' energy: -55.650 flat angles P-C4'-P energy: -32.310 tors. eta vs tors. theta energy: -34.304 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -719.941491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.941491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.541491 (E_RNA) where: Base-Base interactions energy: -388.348 where: short stacking energy: -156.010 Base-Backbone interact. energy: -0.084 local terms energy: -200.108870 where: bonds (distance) C4'-P energy: -44.438 bonds (distance) P-C4' energy: -34.805 flat angles C4'-P-C4' energy: -47.447 flat angles P-C4'-P energy: -37.874 tors. eta vs tors. theta energy: -35.545 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -1060.860617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.860617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.860617 (E_RNA) where: Base-Base interactions energy: -632.346 where: short stacking energy: -272.618 Base-Backbone interact. energy: 1.350 local terms energy: -294.864741 where: bonds (distance) C4'-P energy: -56.980 bonds (distance) P-C4' energy: -58.434 flat angles C4'-P-C4' energy: -65.661 flat angles P-C4'-P energy: -38.423 tors. eta vs tors. theta energy: -75.367 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -1093.335978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.335978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.535978 (E_RNA) where: Base-Base interactions energy: -669.280 where: short stacking energy: -261.694 Base-Backbone interact. energy: -2.024 local terms energy: -285.232276 where: bonds (distance) C4'-P energy: -59.474 bonds (distance) P-C4' energy: -50.415 flat angles C4'-P-C4' energy: -54.990 flat angles P-C4'-P energy: -39.268 tors. eta vs tors. theta energy: -81.085 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -963.950237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.950237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.950237 (E_RNA) where: Base-Base interactions energy: -565.841 where: short stacking energy: -234.372 Base-Backbone interact. energy: 0.127 local terms energy: -263.236190 where: bonds (distance) C4'-P energy: -53.902 bonds (distance) P-C4' energy: -52.139 flat angles C4'-P-C4' energy: -56.905 flat angles P-C4'-P energy: -36.800 tors. eta vs tors. theta energy: -63.491 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -934.742436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.742436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.742436 (E_RNA) where: Base-Base interactions energy: -539.633 where: short stacking energy: -235.774 Base-Backbone interact. energy: 1.278 local terms energy: -261.387113 where: bonds (distance) C4'-P energy: -46.004 bonds (distance) P-C4' energy: -49.530 flat angles C4'-P-C4' energy: -61.719 flat angles P-C4'-P energy: -37.258 tors. eta vs tors. theta energy: -66.875 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -960.238186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.238186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.438186 (E_RNA) where: Base-Base interactions energy: -546.154 where: short stacking energy: -243.990 Base-Backbone interact. energy: 0.038 local terms energy: -277.321623 where: bonds (distance) C4'-P energy: -55.473 bonds (distance) P-C4' energy: -42.141 flat angles C4'-P-C4' energy: -67.621 flat angles P-C4'-P energy: -42.403 tors. eta vs tors. theta energy: -69.684 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -918.969292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.969292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.969292 (E_RNA) where: Base-Base interactions energy: -532.241 where: short stacking energy: -228.710 Base-Backbone interact. energy: 0.027 local terms energy: -251.755953 where: bonds (distance) C4'-P energy: -47.807 bonds (distance) P-C4' energy: -48.920 flat angles C4'-P-C4' energy: -50.991 flat angles P-C4'-P energy: -42.809 tors. eta vs tors. theta energy: -61.228 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -851.554844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.554844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.154844 (E_RNA) where: Base-Base interactions energy: -467.897 where: short stacking energy: -200.376 Base-Backbone interact. energy: -1.336 local terms energy: -250.921291 where: bonds (distance) C4'-P energy: -56.092 bonds (distance) P-C4' energy: -44.449 flat angles C4'-P-C4' energy: -58.256 flat angles P-C4'-P energy: -39.745 tors. eta vs tors. theta energy: -52.379 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -789.073815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.073815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.073815 (E_RNA) where: Base-Base interactions energy: -435.621 where: short stacking energy: -190.202 Base-Backbone interact. energy: 2.316 local terms energy: -220.768528 where: bonds (distance) C4'-P energy: -43.252 bonds (distance) P-C4' energy: -40.647 flat angles C4'-P-C4' energy: -54.817 flat angles P-C4'-P energy: -28.278 tors. eta vs tors. theta energy: -53.775 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -765.845559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.845559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.845559 (E_RNA) where: Base-Base interactions energy: -420.244 where: short stacking energy: -186.478 Base-Backbone interact. energy: -0.817 local terms energy: -218.784661 where: bonds (distance) C4'-P energy: -49.127 bonds (distance) P-C4' energy: -45.402 flat angles C4'-P-C4' energy: -52.332 flat angles P-C4'-P energy: -26.230 tors. eta vs tors. theta energy: -45.694 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -757.723700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.723700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.323700 (E_RNA) where: Base-Base interactions energy: -424.786 where: short stacking energy: -181.942 Base-Backbone interact. energy: -0.865 local terms energy: -200.672241 where: bonds (distance) C4'-P energy: -45.269 bonds (distance) P-C4' energy: -42.902 flat angles C4'-P-C4' energy: -43.775 flat angles P-C4'-P energy: -23.991 tors. eta vs tors. theta energy: -44.736 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -1078.702564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.702564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.902564 (E_RNA) where: Base-Base interactions energy: -662.136 where: short stacking energy: -270.515 Base-Backbone interact. energy: -0.223 local terms energy: -279.543853 where: bonds (distance) C4'-P energy: -48.928 bonds (distance) P-C4' energy: -48.997 flat angles C4'-P-C4' energy: -63.378 flat angles P-C4'-P energy: -40.445 tors. eta vs tors. theta energy: -77.796 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -1051.678281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.678281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.678281 (E_RNA) where: Base-Base interactions energy: -618.921 where: short stacking energy: -259.097 Base-Backbone interact. energy: -1.733 local terms energy: -296.024231 where: bonds (distance) C4'-P energy: -51.116 bonds (distance) P-C4' energy: -55.179 flat angles C4'-P-C4' energy: -61.672 flat angles P-C4'-P energy: -49.966 tors. eta vs tors. theta energy: -78.092 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -962.020286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.020286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.220286 (E_RNA) where: Base-Base interactions energy: -564.756 where: short stacking energy: -226.371 Base-Backbone interact. energy: -0.934 local terms energy: -259.530352 where: bonds (distance) C4'-P energy: -52.698 bonds (distance) P-C4' energy: -49.248 flat angles C4'-P-C4' energy: -56.834 flat angles P-C4'-P energy: -40.907 tors. eta vs tors. theta energy: -59.843 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -914.002822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.002822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.202822 (E_RNA) where: Base-Base interactions energy: -511.433 where: short stacking energy: -233.959 Base-Backbone interact. energy: -0.425 local terms energy: -265.345262 where: bonds (distance) C4'-P energy: -50.659 bonds (distance) P-C4' energy: -50.612 flat angles C4'-P-C4' energy: -61.934 flat angles P-C4'-P energy: -36.307 tors. eta vs tors. theta energy: -65.833 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -933.555082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.555082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.155082 (E_RNA) where: Base-Base interactions energy: -544.284 where: short stacking energy: -233.139 Base-Backbone interact. energy: 2.275 local terms energy: -260.145344 where: bonds (distance) C4'-P energy: -44.871 bonds (distance) P-C4' energy: -58.725 flat angles C4'-P-C4' energy: -53.420 flat angles P-C4'-P energy: -36.129 tors. eta vs tors. theta energy: -67.001 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -911.584847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.584847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.584847 (E_RNA) where: Base-Base interactions energy: -532.902 where: short stacking energy: -227.803 Base-Backbone interact. energy: 1.352 local terms energy: -245.034639 where: bonds (distance) C4'-P energy: -46.892 bonds (distance) P-C4' energy: -50.582 flat angles C4'-P-C4' energy: -54.354 flat angles P-C4'-P energy: -37.983 tors. eta vs tors. theta energy: -55.223 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -818.797192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.797192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.797192 (E_RNA) where: Base-Base interactions energy: -451.650 where: short stacking energy: -218.090 Base-Backbone interact. energy: -0.801 local terms energy: -231.345549 where: bonds (distance) C4'-P energy: -38.154 bonds (distance) P-C4' energy: -47.107 flat angles C4'-P-C4' energy: -53.254 flat angles P-C4'-P energy: -36.929 tors. eta vs tors. theta energy: -55.902 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -818.174744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.174744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.974744 (E_RNA) where: Base-Base interactions energy: -460.630 where: short stacking energy: -186.636 Base-Backbone interact. energy: -1.429 local terms energy: -222.916135 where: bonds (distance) C4'-P energy: -44.136 bonds (distance) P-C4' energy: -47.908 flat angles C4'-P-C4' energy: -41.835 flat angles P-C4'-P energy: -34.203 tors. eta vs tors. theta energy: -54.834 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -756.064704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.064704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.064704 (E_RNA) where: Base-Base interactions energy: -400.538 where: short stacking energy: -174.031 Base-Backbone interact. energy: -0.584 local terms energy: -219.941908 where: bonds (distance) C4'-P energy: -41.202 bonds (distance) P-C4' energy: -52.734 flat angles C4'-P-C4' energy: -55.070 flat angles P-C4'-P energy: -31.165 tors. eta vs tors. theta energy: -39.771 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -739.150684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.150684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.350684 (E_RNA) where: Base-Base interactions energy: -431.036 where: short stacking energy: -165.579 Base-Backbone interact. energy: -0.935 local terms energy: -170.379645 where: bonds (distance) C4'-P energy: -37.497 bonds (distance) P-C4' energy: -42.294 flat angles C4'-P-C4' energy: -37.329 flat angles P-C4'-P energy: -23.975 tors. eta vs tors. theta energy: -29.285 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -1092.186911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.186911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.386911 (E_RNA) where: Base-Base interactions energy: -658.451 where: short stacking energy: -263.071 Base-Backbone interact. energy: -0.465 local terms energy: -296.470887 where: bonds (distance) C4'-P energy: -51.045 bonds (distance) P-C4' energy: -56.886 flat angles C4'-P-C4' energy: -67.517 flat angles P-C4'-P energy: -44.646 tors. eta vs tors. theta energy: -76.376 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -1049.952174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.952174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.152174 (E_RNA) where: Base-Base interactions energy: -621.586 where: short stacking energy: -254.348 Base-Backbone interact. energy: -0.842 local terms energy: -290.724599 where: bonds (distance) C4'-P energy: -60.492 bonds (distance) P-C4' energy: -60.596 flat angles C4'-P-C4' energy: -61.040 flat angles P-C4'-P energy: -32.014 tors. eta vs tors. theta energy: -76.582 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -931.283609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.283609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.083609 (E_RNA) where: Base-Base interactions energy: -530.826 where: short stacking energy: -230.054 Base-Backbone interact. energy: -0.797 local terms energy: -266.461166 where: bonds (distance) C4'-P energy: -58.973 bonds (distance) P-C4' energy: -50.108 flat angles C4'-P-C4' energy: -57.305 flat angles P-C4'-P energy: -37.807 tors. eta vs tors. theta energy: -62.268 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -955.851508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.851508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.851508 (E_RNA) where: Base-Base interactions energy: -553.482 where: short stacking energy: -237.671 Base-Backbone interact. energy: -0.926 local terms energy: -266.444144 where: bonds (distance) C4'-P energy: -47.567 bonds (distance) P-C4' energy: -56.227 flat angles C4'-P-C4' energy: -55.813 flat angles P-C4'-P energy: -42.473 tors. eta vs tors. theta energy: -64.364 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -926.059340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.059340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.259340 (E_RNA) where: Base-Base interactions energy: -533.664 where: short stacking energy: -233.041 Base-Backbone interact. energy: -0.706 local terms energy: -254.889174 where: bonds (distance) C4'-P energy: -45.075 bonds (distance) P-C4' energy: -52.075 flat angles C4'-P-C4' energy: -56.295 flat angles P-C4'-P energy: -34.504 tors. eta vs tors. theta energy: -66.941 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -905.624902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.624902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.624902 (E_RNA) where: Base-Base interactions energy: -526.865 where: short stacking energy: -214.820 Base-Backbone interact. energy: -1.000 local terms energy: -242.759538 where: bonds (distance) C4'-P energy: -46.036 bonds (distance) P-C4' energy: -54.683 flat angles C4'-P-C4' energy: -47.421 flat angles P-C4'-P energy: -31.496 tors. eta vs tors. theta energy: -63.123 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -801.483256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.483256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.283256 (E_RNA) where: Base-Base interactions energy: -438.461 where: short stacking energy: -206.481 Base-Backbone interact. energy: -0.230 local terms energy: -229.592796 where: bonds (distance) C4'-P energy: -42.604 bonds (distance) P-C4' energy: -49.544 flat angles C4'-P-C4' energy: -48.321 flat angles P-C4'-P energy: -42.157 tors. eta vs tors. theta energy: -46.967 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -761.965448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.965448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.765448 (E_RNA) where: Base-Base interactions energy: -422.671 where: short stacking energy: -185.907 Base-Backbone interact. energy: -1.624 local terms energy: -204.469994 where: bonds (distance) C4'-P energy: -44.652 bonds (distance) P-C4' energy: -49.949 flat angles C4'-P-C4' energy: -39.771 flat angles P-C4'-P energy: -26.316 tors. eta vs tors. theta energy: -43.782 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -790.418542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.418542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.218542 (E_RNA) where: Base-Base interactions energy: -453.873 where: short stacking energy: -203.076 Base-Backbone interact. energy: -0.089 local terms energy: -203.256486 where: bonds (distance) C4'-P energy: -40.519 bonds (distance) P-C4' energy: -41.016 flat angles C4'-P-C4' energy: -53.890 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -47.078 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -755.057380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.057380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.057380 (E_RNA) where: Base-Base interactions energy: -425.209 where: short stacking energy: -176.284 Base-Backbone interact. energy: -1.072 local terms energy: -193.776523 where: bonds (distance) C4'-P energy: -44.270 bonds (distance) P-C4' energy: -45.626 flat angles C4'-P-C4' energy: -41.874 flat angles P-C4'-P energy: -24.130 tors. eta vs tors. theta energy: -37.877 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -1096.720171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.720171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.920171 (E_RNA) where: Base-Base interactions energy: -671.696 where: short stacking energy: -277.014 Base-Backbone interact. energy: -0.680 local terms energy: -287.544196 where: bonds (distance) C4'-P energy: -53.399 bonds (distance) P-C4' energy: -56.884 flat angles C4'-P-C4' energy: -64.036 flat angles P-C4'-P energy: -42.610 tors. eta vs tors. theta energy: -70.615 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -1037.634611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.634611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.634611 (E_RNA) where: Base-Base interactions energy: -623.710 where: short stacking energy: -263.088 Base-Backbone interact. energy: -0.288 local terms energy: -278.636327 where: bonds (distance) C4'-P energy: -49.165 bonds (distance) P-C4' energy: -46.569 flat angles C4'-P-C4' energy: -57.077 flat angles P-C4'-P energy: -45.275 tors. eta vs tors. theta energy: -80.550 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -963.647199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.647199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.847199 (E_RNA) where: Base-Base interactions energy: -553.299 where: short stacking energy: -237.983 Base-Backbone interact. energy: 2.617 local terms energy: -276.165022 where: bonds (distance) C4'-P energy: -39.166 bonds (distance) P-C4' energy: -56.008 flat angles C4'-P-C4' energy: -59.990 flat angles P-C4'-P energy: -49.234 tors. eta vs tors. theta energy: -71.767 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -925.387830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.387830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.587830 (E_RNA) where: Base-Base interactions energy: -537.126 where: short stacking energy: -237.793 Base-Backbone interact. energy: 0.304 local terms energy: -260.765995 where: bonds (distance) C4'-P energy: -51.607 bonds (distance) P-C4' energy: -57.196 flat angles C4'-P-C4' energy: -55.407 flat angles P-C4'-P energy: -38.591 tors. eta vs tors. theta energy: -57.965 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -918.538626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.538626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.538626 (E_RNA) where: Base-Base interactions energy: -529.841 where: short stacking energy: -205.066 Base-Backbone interact. energy: -2.328 local terms energy: -251.369112 where: bonds (distance) C4'-P energy: -52.303 bonds (distance) P-C4' energy: -49.504 flat angles C4'-P-C4' energy: -58.025 flat angles P-C4'-P energy: -37.712 tors. eta vs tors. theta energy: -53.826 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -910.545700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.545700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.545700 (E_RNA) where: Base-Base interactions energy: -530.627 where: short stacking energy: -243.129 Base-Backbone interact. energy: 2.741 local terms energy: -247.659322 where: bonds (distance) C4'-P energy: -40.994 bonds (distance) P-C4' energy: -37.445 flat angles C4'-P-C4' energy: -58.118 flat angles P-C4'-P energy: -35.134 tors. eta vs tors. theta energy: -75.968 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -826.757104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.757104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.957104 (E_RNA) where: Base-Base interactions energy: -451.635 where: short stacking energy: -197.043 Base-Backbone interact. energy: 1.831 local terms energy: -240.153757 where: bonds (distance) C4'-P energy: -56.354 bonds (distance) P-C4' energy: -47.923 flat angles C4'-P-C4' energy: -54.241 flat angles P-C4'-P energy: -32.531 tors. eta vs tors. theta energy: -49.105 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -740.534118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.534118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.134118 (E_RNA) where: Base-Base interactions energy: -422.614 where: short stacking energy: -175.394 Base-Backbone interact. energy: -0.524 local terms energy: -185.995969 where: bonds (distance) C4'-P energy: -37.184 bonds (distance) P-C4' energy: -46.587 flat angles C4'-P-C4' energy: -41.293 flat angles P-C4'-P energy: -21.703 tors. eta vs tors. theta energy: -39.230 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -769.827359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.827359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.027359 (E_RNA) where: Base-Base interactions energy: -423.404 where: short stacking energy: -181.961 Base-Backbone interact. energy: 4.002 local terms energy: -213.624980 where: bonds (distance) C4'-P energy: -53.371 bonds (distance) P-C4' energy: -45.095 flat angles C4'-P-C4' energy: -50.653 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -42.222 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -727.307428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.307428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.507428 (E_RNA) where: Base-Base interactions energy: -382.289 where: short stacking energy: -155.874 Base-Backbone interact. energy: -0.671 local terms energy: -216.547170 where: bonds (distance) C4'-P energy: -49.229 bonds (distance) P-C4' energy: -45.984 flat angles C4'-P-C4' energy: -53.077 flat angles P-C4'-P energy: -36.718 tors. eta vs tors. theta energy: -31.539 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -1079.705055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.705055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.705055 (E_RNA) where: Base-Base interactions energy: -655.805 where: short stacking energy: -250.054 Base-Backbone interact. energy: -0.351 local terms energy: -288.549598 where: bonds (distance) C4'-P energy: -54.685 bonds (distance) P-C4' energy: -55.880 flat angles C4'-P-C4' energy: -67.986 flat angles P-C4'-P energy: -37.197 tors. eta vs tors. theta energy: -72.802 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -1044.758688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.758688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.758688 (E_RNA) where: Base-Base interactions energy: -618.259 where: short stacking energy: -274.905 Base-Backbone interact. energy: -1.954 local terms energy: -289.546022 where: bonds (distance) C4'-P energy: -54.719 bonds (distance) P-C4' energy: -55.727 flat angles C4'-P-C4' energy: -59.539 flat angles P-C4'-P energy: -37.396 tors. eta vs tors. theta energy: -82.166 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -971.214656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.214656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.214656 (E_RNA) where: Base-Base interactions energy: -557.491 where: short stacking energy: -247.848 Base-Backbone interact. energy: -0.578 local terms energy: -278.145825 where: bonds (distance) C4'-P energy: -43.843 bonds (distance) P-C4' energy: -59.486 flat angles C4'-P-C4' energy: -63.030 flat angles P-C4'-P energy: -44.102 tors. eta vs tors. theta energy: -67.684 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -933.838745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.838745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.838745 (E_RNA) where: Base-Base interactions energy: -532.278 where: short stacking energy: -238.786 Base-Backbone interact. energy: -0.874 local terms energy: -265.686994 where: bonds (distance) C4'-P energy: -56.934 bonds (distance) P-C4' energy: -52.348 flat angles C4'-P-C4' energy: -55.694 flat angles P-C4'-P energy: -39.754 tors. eta vs tors. theta energy: -60.957 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -910.451742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.451742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.851742 (E_RNA) where: Base-Base interactions energy: -525.877 where: short stacking energy: -218.814 Base-Backbone interact. energy: 3.847 local terms energy: -258.821564 where: bonds (distance) C4'-P energy: -53.785 bonds (distance) P-C4' energy: -61.554 flat angles C4'-P-C4' energy: -60.673 flat angles P-C4'-P energy: -27.403 tors. eta vs tors. theta energy: -55.407 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -888.422695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.422695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.622695 (E_RNA) where: Base-Base interactions energy: -482.303 where: short stacking energy: -211.738 Base-Backbone interact. energy: -0.784 local terms energy: -268.535105 where: bonds (distance) C4'-P energy: -53.467 bonds (distance) P-C4' energy: -47.522 flat angles C4'-P-C4' energy: -55.559 flat angles P-C4'-P energy: -42.215 tors. eta vs tors. theta energy: -69.772 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -830.551149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.551149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.351149 (E_RNA) where: Base-Base interactions energy: -467.735 where: short stacking energy: -202.520 Base-Backbone interact. energy: -1.192 local terms energy: -228.424241 where: bonds (distance) C4'-P energy: -52.055 bonds (distance) P-C4' energy: -47.668 flat angles C4'-P-C4' energy: -50.912 flat angles P-C4'-P energy: -22.661 tors. eta vs tors. theta energy: -55.128 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -794.053636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.053636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.053636 (E_RNA) where: Base-Base interactions energy: -423.261 where: short stacking energy: -179.574 Base-Backbone interact. energy: -0.581 local terms energy: -235.211144 where: bonds (distance) C4'-P energy: -35.580 bonds (distance) P-C4' energy: -49.891 flat angles C4'-P-C4' energy: -61.063 flat angles P-C4'-P energy: -37.341 tors. eta vs tors. theta energy: -51.335 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -757.751310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.751310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.751310 (E_RNA) where: Base-Base interactions energy: -408.714 where: short stacking energy: -163.267 Base-Backbone interact. energy: -0.444 local terms energy: -213.593411 where: bonds (distance) C4'-P energy: -34.610 bonds (distance) P-C4' energy: -51.506 flat angles C4'-P-C4' energy: -47.624 flat angles P-C4'-P energy: -39.845 tors. eta vs tors. theta energy: -40.009 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -746.431122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.431122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.031122 (E_RNA) where: Base-Base interactions energy: -406.296 where: short stacking energy: -167.569 Base-Backbone interact. energy: -0.699 local terms energy: -208.036285 where: bonds (distance) C4'-P energy: -38.576 bonds (distance) P-C4' energy: -50.687 flat angles C4'-P-C4' energy: -55.405 flat angles P-C4'-P energy: -22.402 tors. eta vs tors. theta energy: -40.967 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -1081.897456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.897456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.897456 (E_RNA) where: Base-Base interactions energy: -654.345 where: short stacking energy: -246.872 Base-Backbone interact. energy: 0.429 local terms energy: -292.981127 where: bonds (distance) C4'-P energy: -60.000 bonds (distance) P-C4' energy: -58.199 flat angles C4'-P-C4' energy: -59.950 flat angles P-C4'-P energy: -39.652 tors. eta vs tors. theta energy: -75.181 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -1055.886139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.886139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.886139 (E_RNA) where: Base-Base interactions energy: -610.491 where: short stacking energy: -271.184 Base-Backbone interact. energy: -2.668 local terms energy: -307.727327 where: bonds (distance) C4'-P energy: -58.470 bonds (distance) P-C4' energy: -61.240 flat angles C4'-P-C4' energy: -63.003 flat angles P-C4'-P energy: -41.962 tors. eta vs tors. theta energy: -83.051 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -944.862711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.862711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.062711 (E_RNA) where: Base-Base interactions energy: -545.825 where: short stacking energy: -227.434 Base-Backbone interact. energy: -0.673 local terms energy: -261.565256 where: bonds (distance) C4'-P energy: -43.656 bonds (distance) P-C4' energy: -54.714 flat angles C4'-P-C4' energy: -64.558 flat angles P-C4'-P energy: -41.149 tors. eta vs tors. theta energy: -57.489 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -950.445563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.445563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.445563 (E_RNA) where: Base-Base interactions energy: -549.649 where: short stacking energy: -242.567 Base-Backbone interact. energy: -0.468 local terms energy: -265.328836 where: bonds (distance) C4'-P energy: -57.576 bonds (distance) P-C4' energy: -53.347 flat angles C4'-P-C4' energy: -53.951 flat angles P-C4'-P energy: -27.700 tors. eta vs tors. theta energy: -72.756 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -939.396528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.396528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.996528 (E_RNA) where: Base-Base interactions energy: -536.169 where: short stacking energy: -220.382 Base-Backbone interact. energy: -1.105 local terms energy: -270.722878 where: bonds (distance) C4'-P energy: -57.638 bonds (distance) P-C4' energy: -59.087 flat angles C4'-P-C4' energy: -63.459 flat angles P-C4'-P energy: -29.577 tors. eta vs tors. theta energy: -60.962 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -877.720636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.720636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.320636 (E_RNA) where: Base-Base interactions energy: -511.748 where: short stacking energy: -212.235 Base-Backbone interact. energy: 5.420 local terms energy: -239.992603 where: bonds (distance) C4'-P energy: -50.654 bonds (distance) P-C4' energy: -46.452 flat angles C4'-P-C4' energy: -51.857 flat angles P-C4'-P energy: -36.604 tors. eta vs tors. theta energy: -54.426 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -830.859327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.859327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.659327 (E_RNA) where: Base-Base interactions energy: -473.832 where: short stacking energy: -201.518 Base-Backbone interact. energy: 0.955 local terms energy: -224.782923 where: bonds (distance) C4'-P energy: -33.685 bonds (distance) P-C4' energy: -52.425 flat angles C4'-P-C4' energy: -52.148 flat angles P-C4'-P energy: -27.456 tors. eta vs tors. theta energy: -59.069 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -814.035289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.035289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.635289 (E_RNA) where: Base-Base interactions energy: -460.275 where: short stacking energy: -195.119 Base-Backbone interact. energy: 0.816 local terms energy: -223.176181 where: bonds (distance) C4'-P energy: -44.616 bonds (distance) P-C4' energy: -42.446 flat angles C4'-P-C4' energy: -54.021 flat angles P-C4'-P energy: -27.499 tors. eta vs tors. theta energy: -54.594 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -770.407061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.407061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.607061 (E_RNA) where: Base-Base interactions energy: -406.053 where: short stacking energy: -176.392 Base-Backbone interact. energy: 1.699 local terms energy: -229.252591 where: bonds (distance) C4'-P energy: -52.610 bonds (distance) P-C4' energy: -48.657 flat angles C4'-P-C4' energy: -58.282 flat angles P-C4'-P energy: -29.205 tors. eta vs tors. theta energy: -40.499 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -713.333411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.333411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.133411 (E_RNA) where: Base-Base interactions energy: -383.820 where: short stacking energy: -152.252 Base-Backbone interact. energy: -1.443 local terms energy: -194.871257 where: bonds (distance) C4'-P energy: -46.735 bonds (distance) P-C4' energy: -40.928 flat angles C4'-P-C4' energy: -51.801 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -33.706 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -1106.894291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.894291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.094291 (E_RNA) where: Base-Base interactions energy: -664.613 where: short stacking energy: -264.813 Base-Backbone interact. energy: -0.999 local terms energy: -304.482970 where: bonds (distance) C4'-P energy: -59.922 bonds (distance) P-C4' energy: -58.995 flat angles C4'-P-C4' energy: -66.016 flat angles P-C4'-P energy: -42.457 tors. eta vs tors. theta energy: -77.093 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -1057.593174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.593174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.793174 (E_RNA) where: Base-Base interactions energy: -638.406 where: short stacking energy: -272.186 Base-Backbone interact. energy: -2.530 local terms energy: -279.856738 where: bonds (distance) C4'-P energy: -45.325 bonds (distance) P-C4' energy: -58.251 flat angles C4'-P-C4' energy: -65.421 flat angles P-C4'-P energy: -36.710 tors. eta vs tors. theta energy: -74.149 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -955.803318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.803318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.803318 (E_RNA) where: Base-Base interactions energy: -554.336 where: short stacking energy: -250.149 Base-Backbone interact. energy: 0.619 local terms energy: -267.085754 where: bonds (distance) C4'-P energy: -51.405 bonds (distance) P-C4' energy: -48.995 flat angles C4'-P-C4' energy: -59.821 flat angles P-C4'-P energy: -40.975 tors. eta vs tors. theta energy: -65.890 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -951.470287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.470287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.270287 (E_RNA) where: Base-Base interactions energy: -562.704 where: short stacking energy: -244.238 Base-Backbone interact. energy: -0.376 local terms energy: -255.189892 where: bonds (distance) C4'-P energy: -51.323 bonds (distance) P-C4' energy: -43.422 flat angles C4'-P-C4' energy: -54.362 flat angles P-C4'-P energy: -37.904 tors. eta vs tors. theta energy: -68.180 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -870.078447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.078447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.078447 (E_RNA) where: Base-Base interactions energy: -501.910 where: short stacking energy: -213.761 Base-Backbone interact. energy: -0.774 local terms energy: -232.394444 where: bonds (distance) C4'-P energy: -50.727 bonds (distance) P-C4' energy: -50.807 flat angles C4'-P-C4' energy: -40.707 flat angles P-C4'-P energy: -34.867 tors. eta vs tors. theta energy: -55.286 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -897.865104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.865104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.065104 (E_RNA) where: Base-Base interactions energy: -486.256 where: short stacking energy: -216.315 Base-Backbone interact. energy: -0.133 local terms energy: -274.676658 where: bonds (distance) C4'-P energy: -48.104 bonds (distance) P-C4' energy: -52.103 flat angles C4'-P-C4' energy: -64.935 flat angles P-C4'-P energy: -40.485 tors. eta vs tors. theta energy: -69.050 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -840.815427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.815427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.015427 (E_RNA) where: Base-Base interactions energy: -474.331 where: short stacking energy: -208.999 Base-Backbone interact. energy: 4.140 local terms energy: -233.825089 where: bonds (distance) C4'-P energy: -52.734 bonds (distance) P-C4' energy: -49.160 flat angles C4'-P-C4' energy: -48.621 flat angles P-C4'-P energy: -25.003 tors. eta vs tors. theta energy: -58.307 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -755.936208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.936208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.136208 (E_RNA) where: Base-Base interactions energy: -409.770 where: short stacking energy: -174.921 Base-Backbone interact. energy: 5.145 local terms energy: -214.511566 where: bonds (distance) C4'-P energy: -48.998 bonds (distance) P-C4' energy: -48.457 flat angles C4'-P-C4' energy: -52.802 flat angles P-C4'-P energy: -26.967 tors. eta vs tors. theta energy: -37.288 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -751.867789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.867789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.067789 (E_RNA) where: Base-Base interactions energy: -392.727 where: short stacking energy: -155.533 Base-Backbone interact. energy: 0.931 local terms energy: -223.272615 where: bonds (distance) C4'-P energy: -47.423 bonds (distance) P-C4' energy: -58.573 flat angles C4'-P-C4' energy: -52.145 flat angles P-C4'-P energy: -27.763 tors. eta vs tors. theta energy: -37.367 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -716.723627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.723627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.123627 (E_RNA) where: Base-Base interactions energy: -387.840 where: short stacking energy: -166.673 Base-Backbone interact. energy: -0.708 local terms energy: -198.574918 where: bonds (distance) C4'-P energy: -44.004 bonds (distance) P-C4' energy: -39.555 flat angles C4'-P-C4' energy: -46.622 flat angles P-C4'-P energy: -33.163 tors. eta vs tors. theta energy: -35.231 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -1112.240917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.240917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.240917 (E_RNA) where: Base-Base interactions energy: -682.741 where: short stacking energy: -266.737 Base-Backbone interact. energy: -1.095 local terms energy: -293.405175 where: bonds (distance) C4'-P energy: -61.044 bonds (distance) P-C4' energy: -49.510 flat angles C4'-P-C4' energy: -61.495 flat angles P-C4'-P energy: -43.466 tors. eta vs tors. theta energy: -77.891 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -1031.759498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.759498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.959498 (E_RNA) where: Base-Base interactions energy: -612.050 where: short stacking energy: -264.383 Base-Backbone interact. energy: -0.315 local terms energy: -282.595000 where: bonds (distance) C4'-P energy: -56.382 bonds (distance) P-C4' energy: -55.324 flat angles C4'-P-C4' energy: -60.018 flat angles P-C4'-P energy: -28.731 tors. eta vs tors. theta energy: -82.140 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -968.398424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.398424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.598424 (E_RNA) where: Base-Base interactions energy: -558.365 where: short stacking energy: -244.804 Base-Backbone interact. energy: 5.932 local terms energy: -279.165354 where: bonds (distance) C4'-P energy: -52.395 bonds (distance) P-C4' energy: -52.169 flat angles C4'-P-C4' energy: -64.825 flat angles P-C4'-P energy: -43.789 tors. eta vs tors. theta energy: -65.988 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -953.569591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.569591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.569591 (E_RNA) where: Base-Base interactions energy: -558.310 where: short stacking energy: -219.927 Base-Backbone interact. energy: -0.795 local terms energy: -259.464352 where: bonds (distance) C4'-P energy: -51.369 bonds (distance) P-C4' energy: -54.365 flat angles C4'-P-C4' energy: -56.284 flat angles P-C4'-P energy: -31.344 tors. eta vs tors. theta energy: -66.101 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -913.719737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.719737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.719737 (E_RNA) where: Base-Base interactions energy: -526.830 where: short stacking energy: -229.055 Base-Backbone interact. energy: -0.667 local terms energy: -251.222587 where: bonds (distance) C4'-P energy: -48.294 bonds (distance) P-C4' energy: -43.403 flat angles C4'-P-C4' energy: -50.576 flat angles P-C4'-P energy: -39.856 tors. eta vs tors. theta energy: -69.094 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -837.513060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.513060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.313060 (E_RNA) where: Base-Base interactions energy: -486.217 where: short stacking energy: -189.972 Base-Backbone interact. energy: -0.540 local terms energy: -217.556287 where: bonds (distance) C4'-P energy: -46.141 bonds (distance) P-C4' energy: -50.058 flat angles C4'-P-C4' energy: -45.298 flat angles P-C4'-P energy: -27.188 tors. eta vs tors. theta energy: -48.871 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -839.841396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.841396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.441396 (E_RNA) where: Base-Base interactions energy: -486.709 where: short stacking energy: -199.392 Base-Backbone interact. energy: 0.433 local terms energy: -222.164834 where: bonds (distance) C4'-P energy: -53.896 bonds (distance) P-C4' energy: -36.611 flat angles C4'-P-C4' energy: -56.582 flat angles P-C4'-P energy: -32.690 tors. eta vs tors. theta energy: -42.386 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -764.289021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.289021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.089021 (E_RNA) where: Base-Base interactions energy: -403.817 where: short stacking energy: -159.747 Base-Backbone interact. energy: -0.868 local terms energy: -226.404147 where: bonds (distance) C4'-P energy: -53.553 bonds (distance) P-C4' energy: -47.106 flat angles C4'-P-C4' energy: -49.312 flat angles P-C4'-P energy: -35.871 tors. eta vs tors. theta energy: -40.562 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -744.916952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.916952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.716952 (E_RNA) where: Base-Base interactions energy: -399.656 where: short stacking energy: -179.951 Base-Backbone interact. energy: -1.178 local terms energy: -210.882940 where: bonds (distance) C4'-P energy: -41.409 bonds (distance) P-C4' energy: -46.324 flat angles C4'-P-C4' energy: -48.244 flat angles P-C4'-P energy: -33.369 tors. eta vs tors. theta energy: -41.537 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -721.908515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.908515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.108515 (E_RNA) where: Base-Base interactions energy: -386.716 where: short stacking energy: -165.638 Base-Backbone interact. energy: -0.149 local terms energy: -198.243461 where: bonds (distance) C4'-P energy: -39.693 bonds (distance) P-C4' energy: -35.059 flat angles C4'-P-C4' energy: -59.217 flat angles P-C4'-P energy: -26.323 tors. eta vs tors. theta energy: -37.951 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -1108.784597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.784597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.784597 (E_RNA) where: Base-Base interactions energy: -674.344 where: short stacking energy: -260.199 Base-Backbone interact. energy: -0.866 local terms energy: -298.574602 where: bonds (distance) C4'-P energy: -58.942 bonds (distance) P-C4' energy: -55.275 flat angles C4'-P-C4' energy: -63.804 flat angles P-C4'-P energy: -44.223 tors. eta vs tors. theta energy: -76.330 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -1037.166027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.166027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.366027 (E_RNA) where: Base-Base interactions energy: -589.646 where: short stacking energy: -256.263 Base-Backbone interact. energy: -1.017 local terms energy: -309.703379 where: bonds (distance) C4'-P energy: -54.807 bonds (distance) P-C4' energy: -56.028 flat angles C4'-P-C4' energy: -67.853 flat angles P-C4'-P energy: -48.750 tors. eta vs tors. theta energy: -82.266 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -976.049582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.049582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.049582 (E_RNA) where: Base-Base interactions energy: -567.095 where: short stacking energy: -228.641 Base-Backbone interact. energy: -0.846 local terms energy: -273.108663 where: bonds (distance) C4'-P energy: -49.901 bonds (distance) P-C4' energy: -58.779 flat angles C4'-P-C4' energy: -57.256 flat angles P-C4'-P energy: -39.619 tors. eta vs tors. theta energy: -67.553 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -933.402416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.402416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.202416 (E_RNA) where: Base-Base interactions energy: -537.543 where: short stacking energy: -239.834 Base-Backbone interact. energy: -1.220 local terms energy: -261.439552 where: bonds (distance) C4'-P energy: -54.149 bonds (distance) P-C4' energy: -42.852 flat angles C4'-P-C4' energy: -63.286 flat angles P-C4'-P energy: -37.211 tors. eta vs tors. theta energy: -63.941 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -948.452142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.452142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.452142 (E_RNA) where: Base-Base interactions energy: -551.663 where: short stacking energy: -225.066 Base-Backbone interact. energy: -2.464 local terms energy: -268.325324 where: bonds (distance) C4'-P energy: -51.365 bonds (distance) P-C4' energy: -54.997 flat angles C4'-P-C4' energy: -59.118 flat angles P-C4'-P energy: -43.098 tors. eta vs tors. theta energy: -59.748 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -855.683174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.683174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.683174 (E_RNA) where: Base-Base interactions energy: -462.452 where: short stacking energy: -207.419 Base-Backbone interact. energy: -0.465 local terms energy: -257.765955 where: bonds (distance) C4'-P energy: -50.154 bonds (distance) P-C4' energy: -59.785 flat angles C4'-P-C4' energy: -49.819 flat angles P-C4'-P energy: -39.892 tors. eta vs tors. theta energy: -58.116 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -820.293939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.293939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.493939 (E_RNA) where: Base-Base interactions energy: -446.501 where: short stacking energy: -182.601 Base-Backbone interact. energy: -1.511 local terms energy: -235.481937 where: bonds (distance) C4'-P energy: -46.074 bonds (distance) P-C4' energy: -54.703 flat angles C4'-P-C4' energy: -53.141 flat angles P-C4'-P energy: -37.200 tors. eta vs tors. theta energy: -44.364 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -787.487375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.487375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.887375 (E_RNA) where: Base-Base interactions energy: -431.129 where: short stacking energy: -207.523 Base-Backbone interact. energy: -1.277 local terms energy: -225.481178 where: bonds (distance) C4'-P energy: -34.882 bonds (distance) P-C4' energy: -54.260 flat angles C4'-P-C4' energy: -54.551 flat angles P-C4'-P energy: -35.651 tors. eta vs tors. theta energy: -46.137 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -761.482965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.482965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.482965 (E_RNA) where: Base-Base interactions energy: -407.620 where: short stacking energy: -169.156 Base-Backbone interact. energy: -0.729 local terms energy: -218.133678 where: bonds (distance) C4'-P energy: -37.315 bonds (distance) P-C4' energy: -53.632 flat angles C4'-P-C4' energy: -56.925 flat angles P-C4'-P energy: -30.190 tors. eta vs tors. theta energy: -40.072 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -731.795100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.795100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.995100 (E_RNA) where: Base-Base interactions energy: -396.108 where: short stacking energy: -161.787 Base-Backbone interact. energy: -0.842 local terms energy: -198.045066 where: bonds (distance) C4'-P energy: -44.530 bonds (distance) P-C4' energy: -44.150 flat angles C4'-P-C4' energy: -48.403 flat angles P-C4'-P energy: -31.393 tors. eta vs tors. theta energy: -29.570 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -1078.230249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.230249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.230249 (E_RNA) where: Base-Base interactions energy: -647.356 where: short stacking energy: -261.036 Base-Backbone interact. energy: -2.907 local terms energy: -292.967220 where: bonds (distance) C4'-P energy: -52.251 bonds (distance) P-C4' energy: -58.334 flat angles C4'-P-C4' energy: -59.019 flat angles P-C4'-P energy: -48.491 tors. eta vs tors. theta energy: -74.871 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -1048.477763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.477763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.477763 (E_RNA) where: Base-Base interactions energy: -616.848 where: short stacking energy: -270.813 Base-Backbone interact. energy: -0.624 local terms energy: -296.005599 where: bonds (distance) C4'-P energy: -52.152 bonds (distance) P-C4' energy: -58.421 flat angles C4'-P-C4' energy: -65.771 flat angles P-C4'-P energy: -37.442 tors. eta vs tors. theta energy: -82.220 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -962.731290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.731290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.731290 (E_RNA) where: Base-Base interactions energy: -542.895 where: short stacking energy: -240.500 Base-Backbone interact. energy: -0.323 local terms energy: -284.513392 where: bonds (distance) C4'-P energy: -46.596 bonds (distance) P-C4' energy: -63.112 flat angles C4'-P-C4' energy: -61.090 flat angles P-C4'-P energy: -46.466 tors. eta vs tors. theta energy: -67.249 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -944.769992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.769992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.769992 (E_RNA) where: Base-Base interactions energy: -542.143 where: short stacking energy: -218.833 Base-Backbone interact. energy: -0.332 local terms energy: -267.295310 where: bonds (distance) C4'-P energy: -58.180 bonds (distance) P-C4' energy: -47.357 flat angles C4'-P-C4' energy: -58.825 flat angles P-C4'-P energy: -41.421 tors. eta vs tors. theta energy: -61.512 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -934.185310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.185310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.185310 (E_RNA) where: Base-Base interactions energy: -532.198 where: short stacking energy: -226.608 Base-Backbone interact. energy: -0.947 local terms energy: -266.041075 where: bonds (distance) C4'-P energy: -51.605 bonds (distance) P-C4' energy: -55.725 flat angles C4'-P-C4' energy: -56.097 flat angles P-C4'-P energy: -35.272 tors. eta vs tors. theta energy: -67.342 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -877.307455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.307455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.307455 (E_RNA) where: Base-Base interactions energy: -505.934 where: short stacking energy: -210.293 Base-Backbone interact. energy: -0.519 local terms energy: -235.854451 where: bonds (distance) C4'-P energy: -49.026 bonds (distance) P-C4' energy: -54.655 flat angles C4'-P-C4' energy: -52.725 flat angles P-C4'-P energy: -30.944 tors. eta vs tors. theta energy: -48.505 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -777.468499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.468499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.268499 (E_RNA) where: Base-Base interactions energy: -420.239 where: short stacking energy: -175.785 Base-Backbone interact. energy: -0.518 local terms energy: -223.511178 where: bonds (distance) C4'-P energy: -46.861 bonds (distance) P-C4' energy: -46.737 flat angles C4'-P-C4' energy: -51.964 flat angles P-C4'-P energy: -30.790 tors. eta vs tors. theta energy: -47.158 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -793.783137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.783137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.383137 (E_RNA) where: Base-Base interactions energy: -450.141 where: short stacking energy: -187.117 Base-Backbone interact. energy: -2.567 local terms energy: -209.675194 where: bonds (distance) C4'-P energy: -40.554 bonds (distance) P-C4' energy: -43.879 flat angles C4'-P-C4' energy: -55.282 flat angles P-C4'-P energy: -29.714 tors. eta vs tors. theta energy: -40.247 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -744.592978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.592978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.192978 (E_RNA) where: Base-Base interactions energy: -401.816 where: short stacking energy: -168.011 Base-Backbone interact. energy: -0.715 local terms energy: -210.662515 where: bonds (distance) C4'-P energy: -42.374 bonds (distance) P-C4' energy: -48.464 flat angles C4'-P-C4' energy: -42.589 flat angles P-C4'-P energy: -32.884 tors. eta vs tors. theta energy: -44.350 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -724.680200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.680200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.680200 (E_RNA) where: Base-Base interactions energy: -397.221 where: short stacking energy: -161.443 Base-Backbone interact. energy: -1.230 local terms energy: -191.229554 where: bonds (distance) C4'-P energy: -36.790 bonds (distance) P-C4' energy: -39.091 flat angles C4'-P-C4' energy: -38.201 flat angles P-C4'-P energy: -34.145 tors. eta vs tors. theta energy: -43.003 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -1084.998564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.998564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.998564 (E_RNA) where: Base-Base interactions energy: -649.221 where: short stacking energy: -252.788 Base-Backbone interact. energy: -1.264 local terms energy: -299.513796 where: bonds (distance) C4'-P energy: -55.179 bonds (distance) P-C4' energy: -50.157 flat angles C4'-P-C4' energy: -69.999 flat angles P-C4'-P energy: -51.064 tors. eta vs tors. theta energy: -73.115 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -1038.776418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.776418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.776418 (E_RNA) where: Base-Base interactions energy: -614.589 where: short stacking energy: -251.000 Base-Backbone interact. energy: 0.083 local terms energy: -289.270833 where: bonds (distance) C4'-P energy: -60.492 bonds (distance) P-C4' energy: -52.787 flat angles C4'-P-C4' energy: -64.122 flat angles P-C4'-P energy: -42.323 tors. eta vs tors. theta energy: -69.546 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -981.988765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.988765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.588765 (E_RNA) where: Base-Base interactions energy: -567.704 where: short stacking energy: -240.303 Base-Backbone interact. energy: -0.916 local terms energy: -281.968313 where: bonds (distance) C4'-P energy: -54.178 bonds (distance) P-C4' energy: -58.737 flat angles C4'-P-C4' energy: -65.595 flat angles P-C4'-P energy: -38.080 tors. eta vs tors. theta energy: -65.379 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -967.425128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.425128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.425128 (E_RNA) where: Base-Base interactions energy: -567.141 where: short stacking energy: -236.706 Base-Backbone interact. energy: -2.879 local terms energy: -262.405494 where: bonds (distance) C4'-P energy: -41.582 bonds (distance) P-C4' energy: -53.410 flat angles C4'-P-C4' energy: -58.466 flat angles P-C4'-P energy: -43.272 tors. eta vs tors. theta energy: -65.676 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -919.875485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.875485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.275485 (E_RNA) where: Base-Base interactions energy: -521.731 where: short stacking energy: -218.035 Base-Backbone interact. energy: -0.054 local terms energy: -268.490538 where: bonds (distance) C4'-P energy: -46.177 bonds (distance) P-C4' energy: -57.503 flat angles C4'-P-C4' energy: -62.962 flat angles P-C4'-P energy: -38.088 tors. eta vs tors. theta energy: -63.761 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -875.717238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.717238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.317238 (E_RNA) where: Base-Base interactions energy: -495.916 where: short stacking energy: -215.599 Base-Backbone interact. energy: -0.896 local terms energy: -247.505849 where: bonds (distance) C4'-P energy: -46.964 bonds (distance) P-C4' energy: -48.111 flat angles C4'-P-C4' energy: -53.854 flat angles P-C4'-P energy: -38.005 tors. eta vs tors. theta energy: -60.572 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -805.411813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.411813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.411813 (E_RNA) where: Base-Base interactions energy: -442.971 where: short stacking energy: -186.513 Base-Backbone interact. energy: -0.340 local terms energy: -227.100363 where: bonds (distance) C4'-P energy: -48.167 bonds (distance) P-C4' energy: -45.026 flat angles C4'-P-C4' energy: -54.545 flat angles P-C4'-P energy: -28.277 tors. eta vs tors. theta energy: -51.085 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -814.285184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.285184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.885184 (E_RNA) where: Base-Base interactions energy: -465.561 where: short stacking energy: -201.796 Base-Backbone interact. energy: -0.305 local terms energy: -217.019167 where: bonds (distance) C4'-P energy: -38.620 bonds (distance) P-C4' energy: -50.518 flat angles C4'-P-C4' energy: -43.488 flat angles P-C4'-P energy: -23.763 tors. eta vs tors. theta energy: -60.631 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -759.771732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.771732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.371732 (E_RNA) where: Base-Base interactions energy: -418.377 where: short stacking energy: -183.169 Base-Backbone interact. energy: -0.650 local terms energy: -209.344363 where: bonds (distance) C4'-P energy: -43.775 bonds (distance) P-C4' energy: -43.313 flat angles C4'-P-C4' energy: -52.380 flat angles P-C4'-P energy: -23.415 tors. eta vs tors. theta energy: -46.461 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -728.559206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.559206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.159206 (E_RNA) where: Base-Base interactions energy: -397.410 where: short stacking energy: -181.452 Base-Backbone interact. energy: -1.697 local terms energy: -207.052245 where: bonds (distance) C4'-P energy: -36.510 bonds (distance) P-C4' energy: -45.569 flat angles C4'-P-C4' energy: -51.143 flat angles P-C4'-P energy: -30.529 tors. eta vs tors. theta energy: -43.300 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: 1, replica: 5 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -1085.074153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.074153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.074153 (E_RNA) where: Base-Base interactions energy: -656.242 where: short stacking energy: -263.998 Base-Backbone interact. energy: -1.208 local terms energy: -292.624209 where: bonds (distance) C4'-P energy: -56.769 bonds (distance) P-C4' energy: -55.576 flat angles C4'-P-C4' energy: -61.670 flat angles P-C4'-P energy: -36.880 tors. eta vs tors. theta energy: -81.729 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -1022.432080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.432080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.632080 (E_RNA) where: Base-Base interactions energy: -597.254 where: short stacking energy: -252.000 Base-Backbone interact. energy: -1.298 local terms energy: -287.080684 where: bonds (distance) C4'-P energy: -48.647 bonds (distance) P-C4' energy: -67.155 flat angles C4'-P-C4' energy: -61.817 flat angles P-C4'-P energy: -37.348 tors. eta vs tors. theta energy: -72.114 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -952.719619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.719619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.519619 (E_RNA) where: Base-Base interactions energy: -553.461 where: short stacking energy: -230.640 Base-Backbone interact. energy: -0.989 local terms energy: -265.069148 where: bonds (distance) C4'-P energy: -47.868 bonds (distance) P-C4' energy: -51.871 flat angles C4'-P-C4' energy: -55.078 flat angles P-C4'-P energy: -40.286 tors. eta vs tors. theta energy: -69.966 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -953.755767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.755767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.955767 (E_RNA) where: Base-Base interactions energy: -554.412 where: short stacking energy: -210.042 Base-Backbone interact. energy: -1.839 local terms energy: -260.704677 where: bonds (distance) C4'-P energy: -52.273 bonds (distance) P-C4' energy: -52.180 flat angles C4'-P-C4' energy: -63.153 flat angles P-C4'-P energy: -27.609 tors. eta vs tors. theta energy: -65.490 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -917.924922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.924922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.724922 (E_RNA) where: Base-Base interactions energy: -531.401 where: short stacking energy: -225.278 Base-Backbone interact. energy: 0.297 local terms energy: -253.621214 where: bonds (distance) C4'-P energy: -37.696 bonds (distance) P-C4' energy: -57.746 flat angles C4'-P-C4' energy: -61.327 flat angles P-C4'-P energy: -38.167 tors. eta vs tors. theta energy: -58.685 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -859.515739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.515739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.315739 (E_RNA) where: Base-Base interactions energy: -478.170 where: short stacking energy: -197.209 Base-Backbone interact. energy: -2.542 local terms energy: -245.603099 where: bonds (distance) C4'-P energy: -46.721 bonds (distance) P-C4' energy: -48.150 flat angles C4'-P-C4' energy: -52.218 flat angles P-C4'-P energy: -41.897 tors. eta vs tors. theta energy: -56.617 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -818.125524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.125524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.125524 (E_RNA) where: Base-Base interactions energy: -456.564 where: short stacking energy: -189.752 Base-Backbone interact. energy: -1.686 local terms energy: -224.875409 where: bonds (distance) C4'-P energy: -47.318 bonds (distance) P-C4' energy: -43.732 flat angles C4'-P-C4' energy: -56.509 flat angles P-C4'-P energy: -26.990 tors. eta vs tors. theta energy: -50.327 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -776.580334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.580334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.780334 (E_RNA) where: Base-Base interactions energy: -419.549 where: short stacking energy: -180.572 Base-Backbone interact. energy: 0.306 local terms energy: -220.537358 where: bonds (distance) C4'-P energy: -45.744 bonds (distance) P-C4' energy: -36.433 flat angles C4'-P-C4' energy: -58.490 flat angles P-C4'-P energy: -33.790 tors. eta vs tors. theta energy: -46.080 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -750.394374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.394374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.194374 (E_RNA) where: Base-Base interactions energy: -406.561 where: short stacking energy: -157.156 Base-Backbone interact. energy: -0.214 local terms energy: -210.419547 where: bonds (distance) C4'-P energy: -45.345 bonds (distance) P-C4' energy: -45.399 flat angles C4'-P-C4' energy: -52.242 flat angles P-C4'-P energy: -31.879 tors. eta vs tors. theta energy: -35.554 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -736.856509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.856509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.456509 (E_RNA) where: Base-Base interactions energy: -393.187 where: short stacking energy: -167.643 Base-Backbone interact. energy: -1.842 local terms energy: -210.427401 where: bonds (distance) C4'-P energy: -31.913 bonds (distance) P-C4' energy: -46.741 flat angles C4'-P-C4' energy: -51.705 flat angles P-C4'-P energy: -38.024 tors. eta vs tors. theta energy: -42.045 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -1077.038905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.038905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.238905 (E_RNA) where: Base-Base interactions energy: -644.500 where: short stacking energy: -254.263 Base-Backbone interact. energy: -0.609 local terms energy: -295.129600 where: bonds (distance) C4'-P energy: -56.076 bonds (distance) P-C4' energy: -58.773 flat angles C4'-P-C4' energy: -59.788 flat angles P-C4'-P energy: -44.719 tors. eta vs tors. theta energy: -75.773 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -1040.398770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.398770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.598770 (E_RNA) where: Base-Base interactions energy: -607.826 where: short stacking energy: -258.811 Base-Backbone interact. energy: -0.727 local terms energy: -295.045610 where: bonds (distance) C4'-P energy: -57.674 bonds (distance) P-C4' energy: -50.551 flat angles C4'-P-C4' energy: -65.091 flat angles P-C4'-P energy: -46.373 tors. eta vs tors. theta energy: -75.357 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -960.697698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.697698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.697698 (E_RNA) where: Base-Base interactions energy: -555.829 where: short stacking energy: -234.193 Base-Backbone interact. energy: -0.522 local terms energy: -269.346529 where: bonds (distance) C4'-P energy: -58.069 bonds (distance) P-C4' energy: -50.648 flat angles C4'-P-C4' energy: -55.215 flat angles P-C4'-P energy: -39.971 tors. eta vs tors. theta energy: -65.444 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -934.864220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.864220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.664220 (E_RNA) where: Base-Base interactions energy: -545.984 where: short stacking energy: -211.650 Base-Backbone interact. energy: -0.768 local terms energy: -254.912158 where: bonds (distance) C4'-P energy: -46.454 bonds (distance) P-C4' energy: -49.925 flat angles C4'-P-C4' energy: -60.335 flat angles P-C4'-P energy: -36.957 tors. eta vs tors. theta energy: -61.240 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -928.826428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.826428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.626428 (E_RNA) where: Base-Base interactions energy: -542.732 where: short stacking energy: -231.271 Base-Backbone interact. energy: -0.331 local terms energy: -252.563455 where: bonds (distance) C4'-P energy: -49.851 bonds (distance) P-C4' energy: -41.465 flat angles C4'-P-C4' energy: -57.696 flat angles P-C4'-P energy: -39.403 tors. eta vs tors. theta energy: -64.149 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -894.996863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.996863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.996863 (E_RNA) where: Base-Base interactions energy: -532.151 where: short stacking energy: -223.268 Base-Backbone interact. energy: 6.914 local terms energy: -234.759732 where: bonds (distance) C4'-P energy: -49.861 bonds (distance) P-C4' energy: -46.570 flat angles C4'-P-C4' energy: -47.423 flat angles P-C4'-P energy: -30.065 tors. eta vs tors. theta energy: -60.840 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -801.929234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.929234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.129234 (E_RNA) where: Base-Base interactions energy: -415.710 where: short stacking energy: -168.058 Base-Backbone interact. energy: -1.172 local terms energy: -248.247641 where: bonds (distance) C4'-P energy: -48.038 bonds (distance) P-C4' energy: -60.960 flat angles C4'-P-C4' energy: -52.085 flat angles P-C4'-P energy: -40.570 tors. eta vs tors. theta energy: -46.595 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -771.014129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.014129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.814129 (E_RNA) where: Base-Base interactions energy: -415.231 where: short stacking energy: -168.230 Base-Backbone interact. energy: 0.266 local terms energy: -222.848843 where: bonds (distance) C4'-P energy: -50.925 bonds (distance) P-C4' energy: -55.915 flat angles C4'-P-C4' energy: -50.224 flat angles P-C4'-P energy: -34.130 tors. eta vs tors. theta energy: -31.655 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -730.480503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.480503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.680503 (E_RNA) where: Base-Base interactions energy: -396.602 where: short stacking energy: -161.205 Base-Backbone interact. energy: -0.178 local terms energy: -205.900175 where: bonds (distance) C4'-P energy: -39.574 bonds (distance) P-C4' energy: -49.256 flat angles C4'-P-C4' energy: -45.354 flat angles P-C4'-P energy: -35.168 tors. eta vs tors. theta energy: -36.548 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -724.571158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.571158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.571158 (E_RNA) where: Base-Base interactions energy: -394.949 where: short stacking energy: -165.770 Base-Backbone interact. energy: -0.428 local terms energy: -194.194674 where: bonds (distance) C4'-P energy: -47.437 bonds (distance) P-C4' energy: -44.866 flat angles C4'-P-C4' energy: -43.677 flat angles P-C4'-P energy: -23.862 tors. eta vs tors. theta energy: -34.354 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -1050.482823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.482823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.682823 (E_RNA) where: Base-Base interactions energy: -602.877 where: short stacking energy: -271.589 Base-Backbone interact. energy: -0.763 local terms energy: -310.043591 where: bonds (distance) C4'-P energy: -64.107 bonds (distance) P-C4' energy: -57.846 flat angles C4'-P-C4' energy: -64.130 flat angles P-C4'-P energy: -40.355 tors. eta vs tors. theta energy: -83.605 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -1063.676597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.676597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.876597 (E_RNA) where: Base-Base interactions energy: -633.363 where: short stacking energy: -248.313 Base-Backbone interact. energy: -1.259 local terms energy: -292.254788 where: bonds (distance) C4'-P energy: -62.649 bonds (distance) P-C4' energy: -46.832 flat angles C4'-P-C4' energy: -57.720 flat angles P-C4'-P energy: -50.169 tors. eta vs tors. theta energy: -74.886 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -957.906159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.906159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.106159 (E_RNA) where: Base-Base interactions energy: -547.925 where: short stacking energy: -238.147 Base-Backbone interact. energy: 0.685 local terms energy: -273.866628 where: bonds (distance) C4'-P energy: -57.005 bonds (distance) P-C4' energy: -55.307 flat angles C4'-P-C4' energy: -58.481 flat angles P-C4'-P energy: -38.487 tors. eta vs tors. theta energy: -64.587 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -973.519782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.519782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.319782 (E_RNA) where: Base-Base interactions energy: -568.250 where: short stacking energy: -247.453 Base-Backbone interact. energy: 1.822 local terms energy: -273.891962 where: bonds (distance) C4'-P energy: -51.385 bonds (distance) P-C4' energy: -47.259 flat angles C4'-P-C4' energy: -63.182 flat angles P-C4'-P energy: -39.141 tors. eta vs tors. theta energy: -72.925 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -929.322971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.322971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.522971 (E_RNA) where: Base-Base interactions energy: -516.904 where: short stacking energy: -219.590 Base-Backbone interact. energy: -0.416 local terms energy: -275.203255 where: bonds (distance) C4'-P energy: -63.476 bonds (distance) P-C4' energy: -54.934 flat angles C4'-P-C4' energy: -49.021 flat angles P-C4'-P energy: -35.378 tors. eta vs tors. theta energy: -72.394 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -889.745123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.745123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.145123 (E_RNA) where: Base-Base interactions energy: -526.569 where: short stacking energy: -222.745 Base-Backbone interact. energy: 0.087 local terms energy: -233.662608 where: bonds (distance) C4'-P energy: -36.705 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -52.188 flat angles P-C4'-P energy: -41.452 tors. eta vs tors. theta energy: -55.372 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -827.742607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.742607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.742607 (E_RNA) where: Base-Base interactions energy: -480.510 where: short stacking energy: -191.747 Base-Backbone interact. energy: -0.272 local terms energy: -211.960324 where: bonds (distance) C4'-P energy: -49.606 bonds (distance) P-C4' energy: -34.042 flat angles C4'-P-C4' energy: -43.851 flat angles P-C4'-P energy: -35.181 tors. eta vs tors. theta energy: -49.280 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -753.210080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.210080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.210080 (E_RNA) where: Base-Base interactions energy: -411.004 where: short stacking energy: -179.275 Base-Backbone interact. energy: -1.802 local terms energy: -205.403685 where: bonds (distance) C4'-P energy: -42.863 bonds (distance) P-C4' energy: -44.022 flat angles C4'-P-C4' energy: -41.774 flat angles P-C4'-P energy: -37.414 tors. eta vs tors. theta energy: -39.330 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -750.110918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.110918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.510918 (E_RNA) where: Base-Base interactions energy: -416.645 where: short stacking energy: -169.666 Base-Backbone interact. energy: 0.078 local terms energy: -203.943623 where: bonds (distance) C4'-P energy: -42.693 bonds (distance) P-C4' energy: -54.245 flat angles C4'-P-C4' energy: -44.268 flat angles P-C4'-P energy: -28.404 tors. eta vs tors. theta energy: -34.332 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -723.580903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.580903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.380903 (E_RNA) where: Base-Base interactions energy: -377.154 where: short stacking energy: -160.185 Base-Backbone interact. energy: -1.400 local terms energy: -211.826592 where: bonds (distance) C4'-P energy: -45.240 bonds (distance) P-C4' energy: -46.595 flat angles C4'-P-C4' energy: -55.430 flat angles P-C4'-P energy: -24.454 tors. eta vs tors. theta energy: -40.107 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -1041.835650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.835650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.035650 (E_RNA) where: Base-Base interactions energy: -605.760 where: short stacking energy: -258.204 Base-Backbone interact. energy: 0.418 local terms energy: -299.693602 where: bonds (distance) C4'-P energy: -52.232 bonds (distance) P-C4' energy: -62.444 flat angles C4'-P-C4' energy: -62.095 flat angles P-C4'-P energy: -45.707 tors. eta vs tors. theta energy: -77.216 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -1089.460480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.460480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.260480 (E_RNA) where: Base-Base interactions energy: -663.978 where: short stacking energy: -259.050 Base-Backbone interact. energy: -2.004 local terms energy: -290.279044 where: bonds (distance) C4'-P energy: -53.768 bonds (distance) P-C4' energy: -59.695 flat angles C4'-P-C4' energy: -58.821 flat angles P-C4'-P energy: -46.445 tors. eta vs tors. theta energy: -71.550 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -968.782500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.782500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.782500 (E_RNA) where: Base-Base interactions energy: -562.758 where: short stacking energy: -234.172 Base-Backbone interact. energy: -0.388 local terms energy: -270.636910 where: bonds (distance) C4'-P energy: -51.434 bonds (distance) P-C4' energy: -47.264 flat angles C4'-P-C4' energy: -64.620 flat angles P-C4'-P energy: -45.853 tors. eta vs tors. theta energy: -61.466 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -977.487376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.487376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.287376 (E_RNA) where: Base-Base interactions energy: -578.412 where: short stacking energy: -238.750 Base-Backbone interact. energy: -1.203 local terms energy: -264.671601 where: bonds (distance) C4'-P energy: -56.096 bonds (distance) P-C4' energy: -47.771 flat angles C4'-P-C4' energy: -65.860 flat angles P-C4'-P energy: -34.282 tors. eta vs tors. theta energy: -60.663 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -930.406271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.406271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.206271 (E_RNA) where: Base-Base interactions energy: -536.479 where: short stacking energy: -251.388 Base-Backbone interact. energy: -0.019 local terms energy: -260.708215 where: bonds (distance) C4'-P energy: -49.569 bonds (distance) P-C4' energy: -42.710 flat angles C4'-P-C4' energy: -59.352 flat angles P-C4'-P energy: -37.058 tors. eta vs tors. theta energy: -72.019 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -860.742707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.742707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.742707 (E_RNA) where: Base-Base interactions energy: -488.106 where: short stacking energy: -202.695 Base-Backbone interact. energy: -1.471 local terms energy: -236.165813 where: bonds (distance) C4'-P energy: -40.234 bonds (distance) P-C4' energy: -44.602 flat angles C4'-P-C4' energy: -46.529 flat angles P-C4'-P energy: -34.203 tors. eta vs tors. theta energy: -70.597 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -842.277253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.277253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.277253 (E_RNA) where: Base-Base interactions energy: -490.259 where: short stacking energy: -211.118 Base-Backbone interact. energy: -0.617 local terms energy: -216.401004 where: bonds (distance) C4'-P energy: -34.529 bonds (distance) P-C4' energy: -48.342 flat angles C4'-P-C4' energy: -48.825 flat angles P-C4'-P energy: -31.150 tors. eta vs tors. theta energy: -53.556 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -784.843181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.843181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.843181 (E_RNA) where: Base-Base interactions energy: -403.211 where: short stacking energy: -169.364 Base-Backbone interact. energy: -0.245 local terms energy: -246.387013 where: bonds (distance) C4'-P energy: -56.824 bonds (distance) P-C4' energy: -57.699 flat angles C4'-P-C4' energy: -55.954 flat angles P-C4'-P energy: -34.944 tors. eta vs tors. theta energy: -40.967 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -718.745638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.745638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.545638 (E_RNA) where: Base-Base interactions energy: -380.379 where: short stacking energy: -157.793 Base-Backbone interact. energy: -0.497 local terms energy: -204.669927 where: bonds (distance) C4'-P energy: -45.179 bonds (distance) P-C4' energy: -59.171 flat angles C4'-P-C4' energy: -41.372 flat angles P-C4'-P energy: -31.135 tors. eta vs tors. theta energy: -27.813 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -732.376575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.376575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.976575 (E_RNA) where: Base-Base interactions energy: -393.127 where: short stacking energy: -159.416 Base-Backbone interact. energy: -1.423 local terms energy: -206.426139 where: bonds (distance) C4'-P energy: -39.839 bonds (distance) P-C4' energy: -46.810 flat angles C4'-P-C4' energy: -47.419 flat angles P-C4'-P energy: -30.280 tors. eta vs tors. theta energy: -42.078 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -1097.453385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.453385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.653385 (E_RNA) where: Base-Base interactions energy: -662.372 where: short stacking energy: -257.216 Base-Backbone interact. energy: 0.327 local terms energy: -298.607638 where: bonds (distance) C4'-P energy: -65.393 bonds (distance) P-C4' energy: -50.514 flat angles C4'-P-C4' energy: -66.856 flat angles P-C4'-P energy: -39.057 tors. eta vs tors. theta energy: -76.788 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -1037.803460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.803460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.803460 (E_RNA) where: Base-Base interactions energy: -617.517 where: short stacking energy: -264.642 Base-Backbone interact. energy: 0.018 local terms energy: -285.304652 where: bonds (distance) C4'-P energy: -59.682 bonds (distance) P-C4' energy: -56.881 flat angles C4'-P-C4' energy: -56.997 flat angles P-C4'-P energy: -38.323 tors. eta vs tors. theta energy: -73.422 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -995.209167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.209167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.409167 (E_RNA) where: Base-Base interactions energy: -592.995 where: short stacking energy: -253.985 Base-Backbone interact. energy: -0.964 local terms energy: -264.449820 where: bonds (distance) C4'-P energy: -55.128 bonds (distance) P-C4' energy: -46.281 flat angles C4'-P-C4' energy: -63.342 flat angles P-C4'-P energy: -28.279 tors. eta vs tors. theta energy: -71.419 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -962.781607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.781607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.781607 (E_RNA) where: Base-Base interactions energy: -559.502 where: short stacking energy: -240.466 Base-Backbone interact. energy: -1.887 local terms energy: -266.392857 where: bonds (distance) C4'-P energy: -48.365 bonds (distance) P-C4' energy: -55.532 flat angles C4'-P-C4' energy: -55.819 flat angles P-C4'-P energy: -38.193 tors. eta vs tors. theta energy: -68.484 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -877.878354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.878354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.278354 (E_RNA) where: Base-Base interactions energy: -510.104 where: short stacking energy: -218.435 Base-Backbone interact. energy: -0.815 local terms energy: -237.359963 where: bonds (distance) C4'-P energy: -43.960 bonds (distance) P-C4' energy: -46.904 flat angles C4'-P-C4' energy: -55.636 flat angles P-C4'-P energy: -38.430 tors. eta vs tors. theta energy: -52.429 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -884.259653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.259653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.859653 (E_RNA) where: Base-Base interactions energy: -519.185 where: short stacking energy: -213.758 Base-Backbone interact. energy: -1.199 local terms energy: -232.475842 where: bonds (distance) C4'-P energy: -39.225 bonds (distance) P-C4' energy: -41.138 flat angles C4'-P-C4' energy: -53.712 flat angles P-C4'-P energy: -41.361 tors. eta vs tors. theta energy: -57.041 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -867.743327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.743327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.143327 (E_RNA) where: Base-Base interactions energy: -492.689 where: short stacking energy: -216.002 Base-Backbone interact. energy: 0.739 local terms energy: -246.193559 where: bonds (distance) C4'-P energy: -51.783 bonds (distance) P-C4' energy: -47.747 flat angles C4'-P-C4' energy: -53.617 flat angles P-C4'-P energy: -36.651 tors. eta vs tors. theta energy: -56.395 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -775.115872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.115872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.515872 (E_RNA) where: Base-Base interactions energy: -421.396 where: short stacking energy: -187.473 Base-Backbone interact. energy: 3.203 local terms energy: -227.322454 where: bonds (distance) C4'-P energy: -58.871 bonds (distance) P-C4' energy: -38.813 flat angles C4'-P-C4' energy: -52.135 flat angles P-C4'-P energy: -35.897 tors. eta vs tors. theta energy: -41.606 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -752.787445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.787445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.787445 (E_RNA) where: Base-Base interactions energy: -408.938 where: short stacking energy: -173.054 Base-Backbone interact. energy: -0.822 local terms energy: -208.027090 where: bonds (distance) C4'-P energy: -42.546 bonds (distance) P-C4' energy: -51.896 flat angles C4'-P-C4' energy: -50.840 flat angles P-C4'-P energy: -24.725 tors. eta vs tors. theta energy: -38.020 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -726.108183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.108183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.508183 (E_RNA) where: Base-Base interactions energy: -403.276 where: short stacking energy: -158.837 Base-Backbone interact. energy: -0.607 local terms energy: -192.625093 where: bonds (distance) C4'-P energy: -50.498 bonds (distance) P-C4' energy: -38.953 flat angles C4'-P-C4' energy: -50.646 flat angles P-C4'-P energy: -12.561 tors. eta vs tors. theta energy: -39.968 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -1080.824856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.824856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.024856 (E_RNA) where: Base-Base interactions energy: -643.950 where: short stacking energy: -265.020 Base-Backbone interact. energy: -0.279 local terms energy: -299.795647 where: bonds (distance) C4'-P energy: -55.648 bonds (distance) P-C4' energy: -57.246 flat angles C4'-P-C4' energy: -62.013 flat angles P-C4'-P energy: -46.253 tors. eta vs tors. theta energy: -78.636 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -1040.548678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.548678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.548678 (E_RNA) where: Base-Base interactions energy: -610.509 where: short stacking energy: -270.590 Base-Backbone interact. energy: -1.836 local terms energy: -293.203272 where: bonds (distance) C4'-P energy: -55.469 bonds (distance) P-C4' energy: -50.486 flat angles C4'-P-C4' energy: -64.564 flat angles P-C4'-P energy: -41.590 tors. eta vs tors. theta energy: -81.094 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -948.042862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.042862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.242862 (E_RNA) where: Base-Base interactions energy: -542.022 where: short stacking energy: -220.588 Base-Backbone interact. energy: -0.333 local terms energy: -268.887663 where: bonds (distance) C4'-P energy: -53.056 bonds (distance) P-C4' energy: -56.623 flat angles C4'-P-C4' energy: -65.090 flat angles P-C4'-P energy: -36.865 tors. eta vs tors. theta energy: -57.253 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -969.222695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.222695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.222695 (E_RNA) where: Base-Base interactions energy: -537.965 where: short stacking energy: -233.042 Base-Backbone interact. energy: -0.045 local terms energy: -296.213078 where: bonds (distance) C4'-P energy: -61.253 bonds (distance) P-C4' energy: -54.771 flat angles C4'-P-C4' energy: -58.683 flat angles P-C4'-P energy: -45.117 tors. eta vs tors. theta energy: -76.389 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -905.931738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.931738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.931738 (E_RNA) where: Base-Base interactions energy: -529.216 where: short stacking energy: -230.227 Base-Backbone interact. energy: -1.051 local terms energy: -240.665192 where: bonds (distance) C4'-P energy: -43.402 bonds (distance) P-C4' energy: -46.768 flat angles C4'-P-C4' energy: -50.956 flat angles P-C4'-P energy: -34.070 tors. eta vs tors. theta energy: -65.469 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -882.693946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.693946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.693946 (E_RNA) where: Base-Base interactions energy: -493.964 where: short stacking energy: -210.054 Base-Backbone interact. energy: -0.844 local terms energy: -252.886797 where: bonds (distance) C4'-P energy: -53.633 bonds (distance) P-C4' energy: -50.389 flat angles C4'-P-C4' energy: -51.327 flat angles P-C4'-P energy: -37.493 tors. eta vs tors. theta energy: -60.046 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -831.540770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.540770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.740770 (E_RNA) where: Base-Base interactions energy: -450.692 where: short stacking energy: -182.577 Base-Backbone interact. energy: -0.502 local terms energy: -243.547185 where: bonds (distance) C4'-P energy: -48.941 bonds (distance) P-C4' energy: -47.071 flat angles C4'-P-C4' energy: -54.491 flat angles P-C4'-P energy: -44.157 tors. eta vs tors. theta energy: -48.888 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -812.769498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.769498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.569498 (E_RNA) where: Base-Base interactions energy: -462.527 where: short stacking energy: -183.633 Base-Backbone interact. energy: -0.267 local terms energy: -216.775424 where: bonds (distance) C4'-P energy: -47.126 bonds (distance) P-C4' energy: -48.670 flat angles C4'-P-C4' energy: -47.498 flat angles P-C4'-P energy: -31.872 tors. eta vs tors. theta energy: -41.609 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -791.720442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.720442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.920442 (E_RNA) where: Base-Base interactions energy: -424.224 where: short stacking energy: -186.847 Base-Backbone interact. energy: -0.556 local terms energy: -230.140257 where: bonds (distance) C4'-P energy: -44.379 bonds (distance) P-C4' energy: -48.810 flat angles C4'-P-C4' energy: -59.654 flat angles P-C4'-P energy: -35.779 tors. eta vs tors. theta energy: -41.518 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -721.769061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.769061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.369061 (E_RNA) where: Base-Base interactions energy: -397.389 where: short stacking energy: -158.886 Base-Backbone interact. energy: -0.430 local terms energy: -192.550336 where: bonds (distance) C4'-P energy: -43.329 bonds (distance) P-C4' energy: -44.929 flat angles C4'-P-C4' energy: -31.571 flat angles P-C4'-P energy: -36.246 tors. eta vs tors. theta energy: -36.475 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -1079.645281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.645281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.845281 (E_RNA) where: Base-Base interactions energy: -658.303 where: short stacking energy: -278.547 Base-Backbone interact. energy: -0.126 local terms energy: -284.416923 where: bonds (distance) C4'-P energy: -55.731 bonds (distance) P-C4' energy: -50.111 flat angles C4'-P-C4' energy: -61.705 flat angles P-C4'-P energy: -41.985 tors. eta vs tors. theta energy: -74.885 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -1018.640632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.640632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.640632 (E_RNA) where: Base-Base interactions energy: -607.025 where: short stacking energy: -269.657 Base-Backbone interact. energy: 3.991 local terms energy: -280.606650 where: bonds (distance) C4'-P energy: -48.241 bonds (distance) P-C4' energy: -48.101 flat angles C4'-P-C4' energy: -61.185 flat angles P-C4'-P energy: -49.077 tors. eta vs tors. theta energy: -74.003 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -969.979189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.979189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.179189 (E_RNA) where: Base-Base interactions energy: -553.076 where: short stacking energy: -226.521 Base-Backbone interact. energy: -0.182 local terms energy: -279.921808 where: bonds (distance) C4'-P energy: -58.057 bonds (distance) P-C4' energy: -54.368 flat angles C4'-P-C4' energy: -63.928 flat angles P-C4'-P energy: -35.432 tors. eta vs tors. theta energy: -68.136 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -938.819974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.819974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.419974 (E_RNA) where: Base-Base interactions energy: -562.551 where: short stacking energy: -237.570 Base-Backbone interact. energy: -0.421 local terms energy: -244.448139 where: bonds (distance) C4'-P energy: -38.510 bonds (distance) P-C4' energy: -51.656 flat angles C4'-P-C4' energy: -47.992 flat angles P-C4'-P energy: -38.683 tors. eta vs tors. theta energy: -67.607 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -926.189791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.189791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.189791 (E_RNA) where: Base-Base interactions energy: -545.446 where: short stacking energy: -227.142 Base-Backbone interact. energy: 1.196 local terms energy: -246.939850 where: bonds (distance) C4'-P energy: -52.424 bonds (distance) P-C4' energy: -51.172 flat angles C4'-P-C4' energy: -49.819 flat angles P-C4'-P energy: -34.106 tors. eta vs tors. theta energy: -59.418 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -882.239001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.239001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.039001 (E_RNA) where: Base-Base interactions energy: -517.823 where: short stacking energy: -213.060 Base-Backbone interact. energy: 2.100 local terms energy: -242.315729 where: bonds (distance) C4'-P energy: -42.192 bonds (distance) P-C4' energy: -52.473 flat angles C4'-P-C4' energy: -61.743 flat angles P-C4'-P energy: -37.363 tors. eta vs tors. theta energy: -48.544 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -846.034666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.034666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.234666 (E_RNA) where: Base-Base interactions energy: -474.415 where: short stacking energy: -212.706 Base-Backbone interact. energy: -2.934 local terms energy: -231.886136 where: bonds (distance) C4'-P energy: -42.945 bonds (distance) P-C4' energy: -47.671 flat angles C4'-P-C4' energy: -55.322 flat angles P-C4'-P energy: -35.837 tors. eta vs tors. theta energy: -50.111 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -820.212474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.212474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.012474 (E_RNA) where: Base-Base interactions energy: -453.540 where: short stacking energy: -195.100 Base-Backbone interact. energy: -0.308 local terms energy: -233.165022 where: bonds (distance) C4'-P energy: -42.535 bonds (distance) P-C4' energy: -43.942 flat angles C4'-P-C4' energy: -58.711 flat angles P-C4'-P energy: -36.207 tors. eta vs tors. theta energy: -51.771 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -787.699170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.699170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.299170 (E_RNA) where: Base-Base interactions energy: -432.409 where: short stacking energy: -197.198 Base-Backbone interact. energy: -1.141 local terms energy: -222.749414 where: bonds (distance) C4'-P energy: -46.875 bonds (distance) P-C4' energy: -50.736 flat angles C4'-P-C4' energy: -44.705 flat angles P-C4'-P energy: -32.064 tors. eta vs tors. theta energy: -48.369 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -735.749392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.749392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.549392 (E_RNA) where: Base-Base interactions energy: -399.700 where: short stacking energy: -170.375 Base-Backbone interact. energy: -0.484 local terms energy: -202.365503 where: bonds (distance) C4'-P energy: -52.136 bonds (distance) P-C4' energy: -43.914 flat angles C4'-P-C4' energy: -45.744 flat angles P-C4'-P energy: -30.970 tors. eta vs tors. theta energy: -29.602 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -1070.061413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.061413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.061413 (E_RNA) where: Base-Base interactions energy: -638.219 where: short stacking energy: -245.355 Base-Backbone interact. energy: -1.298 local terms energy: -295.544555 where: bonds (distance) C4'-P energy: -60.939 bonds (distance) P-C4' energy: -58.304 flat angles C4'-P-C4' energy: -60.813 flat angles P-C4'-P energy: -43.906 tors. eta vs tors. theta energy: -71.583 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -1042.309167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.309167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.309167 (E_RNA) where: Base-Base interactions energy: -604.328 where: short stacking energy: -272.971 Base-Backbone interact. energy: -1.826 local terms energy: -301.155948 where: bonds (distance) C4'-P energy: -57.591 bonds (distance) P-C4' energy: -62.031 flat angles C4'-P-C4' energy: -56.104 flat angles P-C4'-P energy: -39.392 tors. eta vs tors. theta energy: -86.038 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -970.836073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.836073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.836073 (E_RNA) where: Base-Base interactions energy: -556.661 where: short stacking energy: -229.761 Base-Backbone interact. energy: -0.919 local terms energy: -278.255897 where: bonds (distance) C4'-P energy: -58.513 bonds (distance) P-C4' energy: -51.632 flat angles C4'-P-C4' energy: -66.499 flat angles P-C4'-P energy: -32.790 tors. eta vs tors. theta energy: -68.822 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -923.020703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.020703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.020703 (E_RNA) where: Base-Base interactions energy: -532.596 where: short stacking energy: -232.374 Base-Backbone interact. energy: -1.408 local terms energy: -254.016914 where: bonds (distance) C4'-P energy: -49.901 bonds (distance) P-C4' energy: -53.411 flat angles C4'-P-C4' energy: -55.753 flat angles P-C4'-P energy: -32.954 tors. eta vs tors. theta energy: -61.998 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -926.527475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.527475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.527475 (E_RNA) where: Base-Base interactions energy: -529.899 where: short stacking energy: -234.622 Base-Backbone interact. energy: -1.560 local terms energy: -260.069066 where: bonds (distance) C4'-P energy: -45.766 bonds (distance) P-C4' energy: -48.852 flat angles C4'-P-C4' energy: -57.681 flat angles P-C4'-P energy: -36.944 tors. eta vs tors. theta energy: -70.826 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -887.686353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.686353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.686353 (E_RNA) where: Base-Base interactions energy: -508.417 where: short stacking energy: -199.409 Base-Backbone interact. energy: 4.068 local terms energy: -248.337741 where: bonds (distance) C4'-P energy: -51.755 bonds (distance) P-C4' energy: -52.600 flat angles C4'-P-C4' energy: -46.869 flat angles P-C4'-P energy: -37.198 tors. eta vs tors. theta energy: -59.916 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -850.369821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.369821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.169821 (E_RNA) where: Base-Base interactions energy: -468.335 where: short stacking energy: -198.065 Base-Backbone interact. energy: -0.683 local terms energy: -248.151794 where: bonds (distance) C4'-P energy: -52.045 bonds (distance) P-C4' energy: -54.401 flat angles C4'-P-C4' energy: -55.904 flat angles P-C4'-P energy: -37.486 tors. eta vs tors. theta energy: -48.315 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -788.256931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.256931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.256931 (E_RNA) where: Base-Base interactions energy: -434.992 where: short stacking energy: -178.893 Base-Backbone interact. energy: -1.937 local terms energy: -216.328231 where: bonds (distance) C4'-P energy: -52.240 bonds (distance) P-C4' energy: -52.471 flat angles C4'-P-C4' energy: -46.781 flat angles P-C4'-P energy: -29.941 tors. eta vs tors. theta energy: -34.895 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -767.918604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.918604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.118604 (E_RNA) where: Base-Base interactions energy: -417.951 where: short stacking energy: -181.709 Base-Backbone interact. energy: -1.359 local terms energy: -211.809199 where: bonds (distance) C4'-P energy: -44.019 bonds (distance) P-C4' energy: -39.952 flat angles C4'-P-C4' energy: -43.651 flat angles P-C4'-P energy: -34.603 tors. eta vs tors. theta energy: -49.584 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -743.087990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.087990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.687990 (E_RNA) where: Base-Base interactions energy: -414.408 where: short stacking energy: -179.298 Base-Backbone interact. energy: -2.325 local terms energy: -203.954107 where: bonds (distance) C4'-P energy: -43.430 bonds (distance) P-C4' energy: -51.370 flat angles C4'-P-C4' energy: -42.877 flat angles P-C4'-P energy: -26.770 tors. eta vs tors. theta energy: -39.507 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: 1, replica: 10 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -1066.611278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.611278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.611278 (E_RNA) where: Base-Base interactions energy: -626.694 where: short stacking energy: -268.061 Base-Backbone interact. energy: -2.401 local terms energy: -302.516172 where: bonds (distance) C4'-P energy: -57.328 bonds (distance) P-C4' energy: -59.618 flat angles C4'-P-C4' energy: -67.460 flat angles P-C4'-P energy: -42.547 tors. eta vs tors. theta energy: -75.563 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -1058.101929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.101929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.101929 (E_RNA) where: Base-Base interactions energy: -638.409 where: short stacking energy: -248.509 Base-Backbone interact. energy: 2.112 local terms energy: -286.804813 where: bonds (distance) C4'-P energy: -64.135 bonds (distance) P-C4' energy: -50.309 flat angles C4'-P-C4' energy: -56.040 flat angles P-C4'-P energy: -44.551 tors. eta vs tors. theta energy: -71.770 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -973.966001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.966001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.966001 (E_RNA) where: Base-Base interactions energy: -551.986 where: short stacking energy: -232.099 Base-Backbone interact. energy: -0.569 local terms energy: -286.411167 where: bonds (distance) C4'-P energy: -52.136 bonds (distance) P-C4' energy: -54.130 flat angles C4'-P-C4' energy: -68.040 flat angles P-C4'-P energy: -47.545 tors. eta vs tors. theta energy: -64.561 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -948.060016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.060016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.860016 (E_RNA) where: Base-Base interactions energy: -519.048 where: short stacking energy: -233.938 Base-Backbone interact. energy: 0.061 local terms energy: -295.872329 where: bonds (distance) C4'-P energy: -56.477 bonds (distance) P-C4' energy: -55.815 flat angles C4'-P-C4' energy: -59.988 flat angles P-C4'-P energy: -50.258 tors. eta vs tors. theta energy: -73.335 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -915.958542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.958542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.758542 (E_RNA) where: Base-Base interactions energy: -536.353 where: short stacking energy: -204.438 Base-Backbone interact. energy: -2.288 local terms energy: -244.117407 where: bonds (distance) C4'-P energy: -55.474 bonds (distance) P-C4' energy: -40.168 flat angles C4'-P-C4' energy: -49.284 flat angles P-C4'-P energy: -38.792 tors. eta vs tors. theta energy: -60.400 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -865.392686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.392686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.392686 (E_RNA) where: Base-Base interactions energy: -474.014 where: short stacking energy: -210.177 Base-Backbone interact. energy: -0.576 local terms energy: -255.802421 where: bonds (distance) C4'-P energy: -60.489 bonds (distance) P-C4' energy: -55.586 flat angles C4'-P-C4' energy: -52.929 flat angles P-C4'-P energy: -34.738 tors. eta vs tors. theta energy: -52.060 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -858.842014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.842014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.642014 (E_RNA) where: Base-Base interactions energy: -484.787 where: short stacking energy: -206.346 Base-Backbone interact. energy: -0.908 local terms energy: -239.947510 where: bonds (distance) C4'-P energy: -39.671 bonds (distance) P-C4' energy: -57.654 flat angles C4'-P-C4' energy: -50.237 flat angles P-C4'-P energy: -36.264 tors. eta vs tors. theta energy: -56.121 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -788.120648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.120648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.320648 (E_RNA) where: Base-Base interactions energy: -441.148 where: short stacking energy: -186.494 Base-Backbone interact. energy: -0.064 local terms energy: -210.108100 where: bonds (distance) C4'-P energy: -47.501 bonds (distance) P-C4' energy: -42.959 flat angles C4'-P-C4' energy: -41.520 flat angles P-C4'-P energy: -25.518 tors. eta vs tors. theta energy: -52.610 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -756.790305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.790305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.590305 (E_RNA) where: Base-Base interactions energy: -409.695 where: short stacking energy: -170.931 Base-Backbone interact. energy: -1.461 local terms energy: -221.434482 where: bonds (distance) C4'-P energy: -49.659 bonds (distance) P-C4' energy: -44.807 flat angles C4'-P-C4' energy: -46.068 flat angles P-C4'-P energy: -37.198 tors. eta vs tors. theta energy: -43.702 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -732.566401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.566401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.566401 (E_RNA) where: Base-Base interactions energy: -400.894 where: short stacking energy: -164.415 Base-Backbone interact. energy: 0.881 local terms energy: -197.553928 where: bonds (distance) C4'-P energy: -34.963 bonds (distance) P-C4' energy: -44.331 flat angles C4'-P-C4' energy: -43.230 flat angles P-C4'-P energy: -31.561 tors. eta vs tors. theta energy: -43.469 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -1068.109628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.109628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.709628 (E_RNA) where: Base-Base interactions energy: -624.656 where: short stacking energy: -293.395 Base-Backbone interact. energy: -0.670 local terms energy: -311.383883 where: bonds (distance) C4'-P energy: -57.926 bonds (distance) P-C4' energy: -62.064 flat angles C4'-P-C4' energy: -61.211 flat angles P-C4'-P energy: -45.873 tors. eta vs tors. theta energy: -84.311 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -1064.515351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.515351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.515351 (E_RNA) where: Base-Base interactions energy: -638.553 where: short stacking energy: -245.960 Base-Backbone interact. energy: -0.427 local terms energy: -290.535449 where: bonds (distance) C4'-P energy: -49.588 bonds (distance) P-C4' energy: -57.269 flat angles C4'-P-C4' energy: -64.411 flat angles P-C4'-P energy: -46.100 tors. eta vs tors. theta energy: -73.166 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -988.695762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.695762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.095762 (E_RNA) where: Base-Base interactions energy: -587.062 where: short stacking energy: -243.482 Base-Backbone interact. energy: -0.340 local terms energy: -271.693189 where: bonds (distance) C4'-P energy: -59.259 bonds (distance) P-C4' energy: -47.963 flat angles C4'-P-C4' energy: -53.885 flat angles P-C4'-P energy: -41.441 tors. eta vs tors. theta energy: -69.145 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -953.095692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.095692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.295692 (E_RNA) where: Base-Base interactions energy: -547.910 where: short stacking energy: -243.364 Base-Backbone interact. energy: -2.055 local terms energy: -266.330743 where: bonds (distance) C4'-P energy: -40.034 bonds (distance) P-C4' energy: -65.118 flat angles C4'-P-C4' energy: -57.801 flat angles P-C4'-P energy: -38.438 tors. eta vs tors. theta energy: -64.940 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -891.098483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.098483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.098483 (E_RNA) where: Base-Base interactions energy: -500.642 where: short stacking energy: -216.727 Base-Backbone interact. energy: -2.045 local terms energy: -253.411348 where: bonds (distance) C4'-P energy: -50.921 bonds (distance) P-C4' energy: -55.555 flat angles C4'-P-C4' energy: -58.815 flat angles P-C4'-P energy: -34.212 tors. eta vs tors. theta energy: -53.908 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -882.480150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.480150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.680150 (E_RNA) where: Base-Base interactions energy: -487.043 where: short stacking energy: -197.986 Base-Backbone interact. energy: -0.990 local terms energy: -257.647222 where: bonds (distance) C4'-P energy: -53.358 bonds (distance) P-C4' energy: -57.565 flat angles C4'-P-C4' energy: -53.122 flat angles P-C4'-P energy: -40.517 tors. eta vs tors. theta energy: -53.086 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -864.176931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.176931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.776931 (E_RNA) where: Base-Base interactions energy: -475.684 where: short stacking energy: -214.698 Base-Backbone interact. energy: -0.956 local terms energy: -256.137382 where: bonds (distance) C4'-P energy: -49.207 bonds (distance) P-C4' energy: -47.585 flat angles C4'-P-C4' energy: -50.274 flat angles P-C4'-P energy: -38.826 tors. eta vs tors. theta energy: -70.245 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -787.177958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.177958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.377958 (E_RNA) where: Base-Base interactions energy: -434.664 where: short stacking energy: -188.626 Base-Backbone interact. energy: -0.729 local terms energy: -214.984747 where: bonds (distance) C4'-P energy: -46.329 bonds (distance) P-C4' energy: -50.270 flat angles C4'-P-C4' energy: -42.603 flat angles P-C4'-P energy: -28.833 tors. eta vs tors. theta energy: -46.951 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -743.417739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.417739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.417739 (E_RNA) where: Base-Base interactions energy: -407.635 where: short stacking energy: -153.999 Base-Backbone interact. energy: -1.121 local terms energy: -199.661365 where: bonds (distance) C4'-P energy: -32.447 bonds (distance) P-C4' energy: -50.688 flat angles C4'-P-C4' energy: -50.997 flat angles P-C4'-P energy: -23.682 tors. eta vs tors. theta energy: -41.847 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -715.884847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.884847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.284847 (E_RNA) where: Base-Base interactions energy: -381.576 where: short stacking energy: -145.361 Base-Backbone interact. energy: -0.536 local terms energy: -204.173179 where: bonds (distance) C4'-P energy: -40.194 bonds (distance) P-C4' energy: -47.189 flat angles C4'-P-C4' energy: -50.584 flat angles P-C4'-P energy: -26.619 tors. eta vs tors. theta energy: -39.588 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -1098.309834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.309834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.509834 (E_RNA) where: Base-Base interactions energy: -667.710 where: short stacking energy: -265.669 Base-Backbone interact. energy: -0.832 local terms energy: -292.967475 where: bonds (distance) C4'-P energy: -56.368 bonds (distance) P-C4' energy: -52.463 flat angles C4'-P-C4' energy: -62.631 flat angles P-C4'-P energy: -39.261 tors. eta vs tors. theta energy: -82.245 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -1039.862026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.862026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.662026 (E_RNA) where: Base-Base interactions energy: -599.669 where: short stacking energy: -272.210 Base-Backbone interact. energy: 0.777 local terms energy: -307.770123 where: bonds (distance) C4'-P energy: -57.152 bonds (distance) P-C4' energy: -57.847 flat angles C4'-P-C4' energy: -67.489 flat angles P-C4'-P energy: -44.316 tors. eta vs tors. theta energy: -80.965 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -1011.058882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.058882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.258882 (E_RNA) where: Base-Base interactions energy: -596.751 where: short stacking energy: -266.025 Base-Backbone interact. energy: -0.281 local terms energy: -286.227522 where: bonds (distance) C4'-P energy: -54.870 bonds (distance) P-C4' energy: -48.396 flat angles C4'-P-C4' energy: -64.036 flat angles P-C4'-P energy: -44.908 tors. eta vs tors. theta energy: -74.018 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -943.238863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.238863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.238863 (E_RNA) where: Base-Base interactions energy: -540.659 where: short stacking energy: -233.351 Base-Backbone interact. energy: -1.239 local terms energy: -266.341384 where: bonds (distance) C4'-P energy: -49.076 bonds (distance) P-C4' energy: -47.372 flat angles C4'-P-C4' energy: -58.227 flat angles P-C4'-P energy: -43.901 tors. eta vs tors. theta energy: -67.764 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -923.868339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.868339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.268339 (E_RNA) where: Base-Base interactions energy: -534.616 where: short stacking energy: -208.703 Base-Backbone interact. energy: 0.620 local terms energy: -260.272879 where: bonds (distance) C4'-P energy: -54.072 bonds (distance) P-C4' energy: -53.121 flat angles C4'-P-C4' energy: -54.475 flat angles P-C4'-P energy: -38.541 tors. eta vs tors. theta energy: -60.063 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -848.556523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.556523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.356523 (E_RNA) where: Base-Base interactions energy: -474.562 where: short stacking energy: -199.123 Base-Backbone interact. energy: 0.094 local terms energy: -240.888206 where: bonds (distance) C4'-P energy: -42.662 bonds (distance) P-C4' energy: -53.033 flat angles C4'-P-C4' energy: -51.170 flat angles P-C4'-P energy: -35.804 tors. eta vs tors. theta energy: -58.218 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -819.451043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.451043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.451043 (E_RNA) where: Base-Base interactions energy: -447.295 where: short stacking energy: -191.281 Base-Backbone interact. energy: -1.653 local terms energy: -235.502512 where: bonds (distance) C4'-P energy: -37.584 bonds (distance) P-C4' energy: -51.678 flat angles C4'-P-C4' energy: -50.978 flat angles P-C4'-P energy: -39.516 tors. eta vs tors. theta energy: -55.746 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -790.842172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.842172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.842172 (E_RNA) where: Base-Base interactions energy: -436.489 where: short stacking energy: -179.487 Base-Backbone interact. energy: -0.449 local terms energy: -218.904257 where: bonds (distance) C4'-P energy: -55.577 bonds (distance) P-C4' energy: -39.868 flat angles C4'-P-C4' energy: -40.777 flat angles P-C4'-P energy: -36.664 tors. eta vs tors. theta energy: -46.020 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -757.431916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.431916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.231916 (E_RNA) where: Base-Base interactions energy: -419.193 where: short stacking energy: -180.814 Base-Backbone interact. energy: -1.242 local terms energy: -203.796341 where: bonds (distance) C4'-P energy: -36.327 bonds (distance) P-C4' energy: -44.261 flat angles C4'-P-C4' energy: -44.689 flat angles P-C4'-P energy: -31.117 tors. eta vs tors. theta energy: -47.404 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -746.603838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.603838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.403838 (E_RNA) where: Base-Base interactions energy: -401.043 where: short stacking energy: -163.955 Base-Backbone interact. energy: 0.400 local terms energy: -212.760504 where: bonds (distance) C4'-P energy: -46.076 bonds (distance) P-C4' energy: -51.266 flat angles C4'-P-C4' energy: -53.666 flat angles P-C4'-P energy: -24.737 tors. eta vs tors. theta energy: -37.015 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -1072.479358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.479358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.479358 (E_RNA) where: Base-Base interactions energy: -655.561 where: short stacking energy: -254.505 Base-Backbone interact. energy: -3.386 local terms energy: -278.531981 where: bonds (distance) C4'-P energy: -50.330 bonds (distance) P-C4' energy: -53.583 flat angles C4'-P-C4' energy: -58.250 flat angles P-C4'-P energy: -38.911 tors. eta vs tors. theta energy: -77.458 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -1030.486074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.486074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.686074 (E_RNA) where: Base-Base interactions energy: -595.496 where: short stacking energy: -254.752 Base-Backbone interact. energy: -1.844 local terms energy: -296.346911 where: bonds (distance) C4'-P energy: -53.699 bonds (distance) P-C4' energy: -59.424 flat angles C4'-P-C4' energy: -62.040 flat angles P-C4'-P energy: -43.230 tors. eta vs tors. theta energy: -77.953 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -994.859347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.859347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.859347 (E_RNA) where: Base-Base interactions energy: -572.821 where: short stacking energy: -247.489 Base-Backbone interact. energy: -0.965 local terms energy: -286.072684 where: bonds (distance) C4'-P energy: -53.585 bonds (distance) P-C4' energy: -58.958 flat angles C4'-P-C4' energy: -51.853 flat angles P-C4'-P energy: -45.902 tors. eta vs tors. theta energy: -75.776 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -943.931665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.931665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.731665 (E_RNA) where: Base-Base interactions energy: -545.783 where: short stacking energy: -229.534 Base-Backbone interact. energy: 0.269 local terms energy: -265.217071 where: bonds (distance) C4'-P energy: -55.288 bonds (distance) P-C4' energy: -55.650 flat angles C4'-P-C4' energy: -57.186 flat angles P-C4'-P energy: -30.638 tors. eta vs tors. theta energy: -66.454 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -928.805996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.805996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.405996 (E_RNA) where: Base-Base interactions energy: -536.430 where: short stacking energy: -234.244 Base-Backbone interact. energy: -0.811 local terms energy: -260.164858 where: bonds (distance) C4'-P energy: -43.454 bonds (distance) P-C4' energy: -54.819 flat angles C4'-P-C4' energy: -53.028 flat angles P-C4'-P energy: -37.137 tors. eta vs tors. theta energy: -71.728 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -862.203516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.203516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.403516 (E_RNA) where: Base-Base interactions energy: -473.482 where: short stacking energy: -205.289 Base-Backbone interact. energy: -1.537 local terms energy: -250.385266 where: bonds (distance) C4'-P energy: -48.716 bonds (distance) P-C4' energy: -47.964 flat angles C4'-P-C4' energy: -54.691 flat angles P-C4'-P energy: -37.723 tors. eta vs tors. theta energy: -61.290 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -810.657601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.657601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.457601 (E_RNA) where: Base-Base interactions energy: -439.036 where: short stacking energy: -187.386 Base-Backbone interact. energy: -0.540 local terms energy: -237.882060 where: bonds (distance) C4'-P energy: -51.951 bonds (distance) P-C4' energy: -60.236 flat angles C4'-P-C4' energy: -51.922 flat angles P-C4'-P energy: -27.934 tors. eta vs tors. theta energy: -45.839 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -800.002725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.002725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.402725 (E_RNA) where: Base-Base interactions energy: -438.518 where: short stacking energy: -186.305 Base-Backbone interact. energy: -1.681 local terms energy: -230.203523 where: bonds (distance) C4'-P energy: -39.333 bonds (distance) P-C4' energy: -47.325 flat angles C4'-P-C4' energy: -56.243 flat angles P-C4'-P energy: -42.778 tors. eta vs tors. theta energy: -44.524 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -794.300045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.300045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.500045 (E_RNA) where: Base-Base interactions energy: -447.459 where: short stacking energy: -181.811 Base-Backbone interact. energy: -0.965 local terms energy: -209.075954 where: bonds (distance) C4'-P energy: -32.838 bonds (distance) P-C4' energy: -47.171 flat angles C4'-P-C4' energy: -47.507 flat angles P-C4'-P energy: -37.489 tors. eta vs tors. theta energy: -44.071 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -744.393663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.393663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.993663 (E_RNA) where: Base-Base interactions energy: -411.871 where: short stacking energy: -170.219 Base-Backbone interact. energy: -0.060 local terms energy: -201.062538 where: bonds (distance) C4'-P energy: -36.727 bonds (distance) P-C4' energy: -48.778 flat angles C4'-P-C4' energy: -50.128 flat angles P-C4'-P energy: -32.781 tors. eta vs tors. theta energy: -32.649 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -1097.012875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.012875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.012875 (E_RNA) where: Base-Base interactions energy: -662.504 where: short stacking energy: -266.004 Base-Backbone interact. energy: -0.647 local terms energy: -298.861972 where: bonds (distance) C4'-P energy: -60.778 bonds (distance) P-C4' energy: -51.673 flat angles C4'-P-C4' energy: -63.160 flat angles P-C4'-P energy: -43.097 tors. eta vs tors. theta energy: -80.155 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -1031.327820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.327820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.527820 (E_RNA) where: Base-Base interactions energy: -597.090 where: short stacking energy: -260.772 Base-Backbone interact. energy: -0.875 local terms energy: -296.562843 where: bonds (distance) C4'-P energy: -56.566 bonds (distance) P-C4' energy: -59.203 flat angles C4'-P-C4' energy: -63.967 flat angles P-C4'-P energy: -36.403 tors. eta vs tors. theta energy: -80.424 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -1003.019203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.019203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.019203 (E_RNA) where: Base-Base interactions energy: -583.612 where: short stacking energy: -265.472 Base-Backbone interact. energy: -0.072 local terms energy: -284.334907 where: bonds (distance) C4'-P energy: -48.520 bonds (distance) P-C4' energy: -52.638 flat angles C4'-P-C4' energy: -60.834 flat angles P-C4'-P energy: -45.917 tors. eta vs tors. theta energy: -76.427 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -957.197457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.197457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.797457 (E_RNA) where: Base-Base interactions energy: -552.123 where: short stacking energy: -241.902 Base-Backbone interact. energy: -2.617 local terms energy: -271.057540 where: bonds (distance) C4'-P energy: -52.465 bonds (distance) P-C4' energy: -48.670 flat angles C4'-P-C4' energy: -63.227 flat angles P-C4'-P energy: -39.371 tors. eta vs tors. theta energy: -67.325 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -914.981578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.981578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.581578 (E_RNA) where: Base-Base interactions energy: -527.338 where: short stacking energy: -222.375 Base-Backbone interact. energy: 0.112 local terms energy: -256.356121 where: bonds (distance) C4'-P energy: -42.396 bonds (distance) P-C4' energy: -52.832 flat angles C4'-P-C4' energy: -59.088 flat angles P-C4'-P energy: -40.922 tors. eta vs tors. theta energy: -61.119 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -856.790742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.790742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.390742 (E_RNA) where: Base-Base interactions energy: -468.576 where: short stacking energy: -211.448 Base-Backbone interact. energy: -2.291 local terms energy: -254.524535 where: bonds (distance) C4'-P energy: -45.108 bonds (distance) P-C4' energy: -51.435 flat angles C4'-P-C4' energy: -58.043 flat angles P-C4'-P energy: -41.504 tors. eta vs tors. theta energy: -58.434 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -782.059505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.059505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.059505 (E_RNA) where: Base-Base interactions energy: -438.326 where: short stacking energy: -177.198 Base-Backbone interact. energy: -1.749 local terms energy: -206.983808 where: bonds (distance) C4'-P energy: -44.590 bonds (distance) P-C4' energy: -47.040 flat angles C4'-P-C4' energy: -52.167 flat angles P-C4'-P energy: -30.439 tors. eta vs tors. theta energy: -32.749 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -776.517092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.517092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.317092 (E_RNA) where: Base-Base interactions energy: -427.994 where: short stacking energy: -173.571 Base-Backbone interact. energy: 0.187 local terms energy: -215.510465 where: bonds (distance) C4'-P energy: -42.208 bonds (distance) P-C4' energy: -46.716 flat angles C4'-P-C4' energy: -49.565 flat angles P-C4'-P energy: -35.624 tors. eta vs tors. theta energy: -41.398 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -733.839512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.839512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.439512 (E_RNA) where: Base-Base interactions energy: -407.157 where: short stacking energy: -161.620 Base-Backbone interact. energy: -1.162 local terms energy: -194.120446 where: bonds (distance) C4'-P energy: -42.384 bonds (distance) P-C4' energy: -33.283 flat angles C4'-P-C4' energy: -44.228 flat angles P-C4'-P energy: -32.790 tors. eta vs tors. theta energy: -41.435 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -691.005763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.005763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.805763 (E_RNA) where: Base-Base interactions energy: -362.643 where: short stacking energy: -141.979 Base-Backbone interact. energy: -0.409 local terms energy: -203.753041 where: bonds (distance) C4'-P energy: -38.129 bonds (distance) P-C4' energy: -48.860 flat angles C4'-P-C4' energy: -49.695 flat angles P-C4'-P energy: -37.048 tors. eta vs tors. theta energy: -30.022 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -1098.338940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.338940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.538940 (E_RNA) where: Base-Base interactions energy: -661.953 where: short stacking energy: -269.625 Base-Backbone interact. energy: -3.746 local terms energy: -295.840298 where: bonds (distance) C4'-P energy: -55.673 bonds (distance) P-C4' energy: -56.925 flat angles C4'-P-C4' energy: -61.582 flat angles P-C4'-P energy: -36.385 tors. eta vs tors. theta energy: -85.276 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -1015.058243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.058243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.058243 (E_RNA) where: Base-Base interactions energy: -595.791 where: short stacking energy: -245.612 Base-Backbone interact. energy: -1.680 local terms energy: -282.587551 where: bonds (distance) C4'-P energy: -53.731 bonds (distance) P-C4' energy: -47.630 flat angles C4'-P-C4' energy: -65.723 flat angles P-C4'-P energy: -41.608 tors. eta vs tors. theta energy: -73.895 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -995.809544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.809544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.409544 (E_RNA) where: Base-Base interactions energy: -583.612 where: short stacking energy: -246.560 Base-Backbone interact. energy: -0.606 local terms energy: -280.191489 where: bonds (distance) C4'-P energy: -52.281 bonds (distance) P-C4' energy: -58.973 flat angles C4'-P-C4' energy: -57.114 flat angles P-C4'-P energy: -36.236 tors. eta vs tors. theta energy: -75.587 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -945.068410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.068410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.068410 (E_RNA) where: Base-Base interactions energy: -535.582 where: short stacking energy: -240.159 Base-Backbone interact. energy: -2.601 local terms energy: -271.885220 where: bonds (distance) C4'-P energy: -47.901 bonds (distance) P-C4' energy: -56.893 flat angles C4'-P-C4' energy: -60.924 flat angles P-C4'-P energy: -43.028 tors. eta vs tors. theta energy: -63.139 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -932.617958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.617958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.217958 (E_RNA) where: Base-Base interactions energy: -542.540 where: short stacking energy: -228.613 Base-Backbone interact. energy: 2.110 local terms energy: -260.788396 where: bonds (distance) C4'-P energy: -44.678 bonds (distance) P-C4' energy: -58.449 flat angles C4'-P-C4' energy: -61.965 flat angles P-C4'-P energy: -25.834 tors. eta vs tors. theta energy: -69.862 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -863.024162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.024162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.024162 (E_RNA) where: Base-Base interactions energy: -487.076 where: short stacking energy: -211.077 Base-Backbone interact. energy: 1.803 local terms energy: -242.752131 where: bonds (distance) C4'-P energy: -39.431 bonds (distance) P-C4' energy: -50.520 flat angles C4'-P-C4' energy: -66.085 flat angles P-C4'-P energy: -33.357 tors. eta vs tors. theta energy: -53.361 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -806.177839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.177839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.377839 (E_RNA) where: Base-Base interactions energy: -434.494 where: short stacking energy: -198.817 Base-Backbone interact. energy: 1.211 local terms energy: -236.094556 where: bonds (distance) C4'-P energy: -46.399 bonds (distance) P-C4' energy: -53.887 flat angles C4'-P-C4' energy: -53.424 flat angles P-C4'-P energy: -33.916 tors. eta vs tors. theta energy: -48.469 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -788.934579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.934579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.734579 (E_RNA) where: Base-Base interactions energy: -442.805 where: short stacking energy: -194.546 Base-Backbone interact. energy: -0.887 local terms energy: -212.042321 where: bonds (distance) C4'-P energy: -41.451 bonds (distance) P-C4' energy: -43.694 flat angles C4'-P-C4' energy: -46.681 flat angles P-C4'-P energy: -30.827 tors. eta vs tors. theta energy: -49.390 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -734.437610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.437610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.037610 (E_RNA) where: Base-Base interactions energy: -407.264 where: short stacking energy: -155.668 Base-Backbone interact. energy: -0.824 local terms energy: -194.949772 where: bonds (distance) C4'-P energy: -46.009 bonds (distance) P-C4' energy: -43.331 flat angles C4'-P-C4' energy: -51.488 flat angles P-C4'-P energy: -27.964 tors. eta vs tors. theta energy: -26.158 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -726.867665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.867665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.867665 (E_RNA) where: Base-Base interactions energy: -401.679 where: short stacking energy: -161.277 Base-Backbone interact. energy: -1.048 local terms energy: -189.140153 where: bonds (distance) C4'-P energy: -43.812 bonds (distance) P-C4' energy: -47.325 flat angles C4'-P-C4' energy: -38.729 flat angles P-C4'-P energy: -21.218 tors. eta vs tors. theta energy: -38.056 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -1101.905846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.905846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.905846 (E_RNA) where: Base-Base interactions energy: -660.650 where: short stacking energy: -243.051 Base-Backbone interact. energy: -2.236 local terms energy: -304.019943 where: bonds (distance) C4'-P energy: -60.078 bonds (distance) P-C4' energy: -65.099 flat angles C4'-P-C4' energy: -59.236 flat angles P-C4'-P energy: -44.135 tors. eta vs tors. theta energy: -75.472 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -1029.695790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.695790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.295790 (E_RNA) where: Base-Base interactions energy: -609.802 where: short stacking energy: -254.575 Base-Backbone interact. energy: -0.871 local terms energy: -287.622668 where: bonds (distance) C4'-P energy: -47.655 bonds (distance) P-C4' energy: -55.700 flat angles C4'-P-C4' energy: -58.351 flat angles P-C4'-P energy: -41.217 tors. eta vs tors. theta energy: -84.699 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -1023.021297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.021297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.221297 (E_RNA) where: Base-Base interactions energy: -605.397 where: short stacking energy: -268.430 Base-Backbone interact. energy: -0.055 local terms energy: -280.769416 where: bonds (distance) C4'-P energy: -50.537 bonds (distance) P-C4' energy: -56.040 flat angles C4'-P-C4' energy: -56.883 flat angles P-C4'-P energy: -39.142 tors. eta vs tors. theta energy: -78.167 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -915.595833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.595833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.795833 (E_RNA) where: Base-Base interactions energy: -512.646 where: short stacking energy: -215.578 Base-Backbone interact. energy: 0.543 local terms energy: -266.692844 where: bonds (distance) C4'-P energy: -55.495 bonds (distance) P-C4' energy: -51.994 flat angles C4'-P-C4' energy: -48.223 flat angles P-C4'-P energy: -37.471 tors. eta vs tors. theta energy: -73.510 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -915.480008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.480008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.680008 (E_RNA) where: Base-Base interactions energy: -523.387 where: short stacking energy: -216.286 Base-Backbone interact. energy: -0.774 local terms energy: -254.518433 where: bonds (distance) C4'-P energy: -50.748 bonds (distance) P-C4' energy: -51.980 flat angles C4'-P-C4' energy: -53.518 flat angles P-C4'-P energy: -34.302 tors. eta vs tors. theta energy: -63.971 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -890.524598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.524598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.324598 (E_RNA) where: Base-Base interactions energy: -509.635 where: short stacking energy: -219.730 Base-Backbone interact. energy: -0.616 local terms energy: -247.073333 where: bonds (distance) C4'-P energy: -52.061 bonds (distance) P-C4' energy: -54.069 flat angles C4'-P-C4' energy: -54.595 flat angles P-C4'-P energy: -27.320 tors. eta vs tors. theta energy: -59.028 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -806.998370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.998370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.198370 (E_RNA) where: Base-Base interactions energy: -450.821 where: short stacking energy: -190.338 Base-Backbone interact. energy: -1.230 local terms energy: -227.147312 where: bonds (distance) C4'-P energy: -42.595 bonds (distance) P-C4' energy: -51.031 flat angles C4'-P-C4' energy: -46.553 flat angles P-C4'-P energy: -36.987 tors. eta vs tors. theta energy: -49.981 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -769.091275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.091275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.891275 (E_RNA) where: Base-Base interactions energy: -416.475 where: short stacking energy: -176.491 Base-Backbone interact. energy: 3.811 local terms energy: -223.226427 where: bonds (distance) C4'-P energy: -48.749 bonds (distance) P-C4' energy: -48.268 flat angles C4'-P-C4' energy: -46.535 flat angles P-C4'-P energy: -32.860 tors. eta vs tors. theta energy: -46.815 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -754.081325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.081325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.081325 (E_RNA) where: Base-Base interactions energy: -416.293 where: short stacking energy: -186.953 Base-Backbone interact. energy: -0.341 local terms energy: -202.447486 where: bonds (distance) C4'-P energy: -36.099 bonds (distance) P-C4' energy: -44.627 flat angles C4'-P-C4' energy: -45.003 flat angles P-C4'-P energy: -33.163 tors. eta vs tors. theta energy: -43.555 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -759.568235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.568235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.368235 (E_RNA) where: Base-Base interactions energy: -426.398 where: short stacking energy: -166.778 Base-Backbone interact. energy: -0.700 local terms energy: -199.270098 where: bonds (distance) C4'-P energy: -34.055 bonds (distance) P-C4' energy: -40.985 flat angles C4'-P-C4' energy: -51.768 flat angles P-C4'-P energy: -29.194 tors. eta vs tors. theta energy: -43.267 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -1103.930976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.930976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.130976 (E_RNA) where: Base-Base interactions energy: -660.718 where: short stacking energy: -262.568 Base-Backbone interact. energy: 1.445 local terms energy: -307.857541 where: bonds (distance) C4'-P energy: -54.249 bonds (distance) P-C4' energy: -63.109 flat angles C4'-P-C4' energy: -65.454 flat angles P-C4'-P energy: -47.368 tors. eta vs tors. theta energy: -77.677 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -1029.321255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.321255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.321255 (E_RNA) where: Base-Base interactions energy: -611.325 where: short stacking energy: -265.060 Base-Backbone interact. energy: -2.099 local terms energy: -280.897560 where: bonds (distance) C4'-P energy: -55.092 bonds (distance) P-C4' energy: -55.543 flat angles C4'-P-C4' energy: -59.859 flat angles P-C4'-P energy: -35.723 tors. eta vs tors. theta energy: -74.680 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -1006.045038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.045038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.045038 (E_RNA) where: Base-Base interactions energy: -585.591 where: short stacking energy: -244.957 Base-Backbone interact. energy: -1.099 local terms energy: -284.355235 where: bonds (distance) C4'-P energy: -55.756 bonds (distance) P-C4' energy: -58.362 flat angles C4'-P-C4' energy: -61.590 flat angles P-C4'-P energy: -42.727 tors. eta vs tors. theta energy: -65.920 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -958.003316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.003316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.003316 (E_RNA) where: Base-Base interactions energy: -549.624 where: short stacking energy: -232.453 Base-Backbone interact. energy: 1.216 local terms energy: -274.595273 where: bonds (distance) C4'-P energy: -52.980 bonds (distance) P-C4' energy: -49.995 flat angles C4'-P-C4' energy: -55.476 flat angles P-C4'-P energy: -46.338 tors. eta vs tors. theta energy: -69.806 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -921.588397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.588397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.388397 (E_RNA) where: Base-Base interactions energy: -521.369 where: short stacking energy: -219.384 Base-Backbone interact. energy: -0.396 local terms energy: -266.623437 where: bonds (distance) C4'-P energy: -52.712 bonds (distance) P-C4' energy: -53.832 flat angles C4'-P-C4' energy: -62.974 flat angles P-C4'-P energy: -38.181 tors. eta vs tors. theta energy: -58.924 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -853.161581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.161581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.961581 (E_RNA) where: Base-Base interactions energy: -484.305 where: short stacking energy: -202.550 Base-Backbone interact. energy: 0.255 local terms energy: -235.912385 where: bonds (distance) C4'-P energy: -41.503 bonds (distance) P-C4' energy: -45.467 flat angles C4'-P-C4' energy: -58.026 flat angles P-C4'-P energy: -35.851 tors. eta vs tors. theta energy: -55.065 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -790.421015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.421015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.021015 (E_RNA) where: Base-Base interactions energy: -435.905 where: short stacking energy: -190.177 Base-Backbone interact. energy: -0.166 local terms energy: -222.950263 where: bonds (distance) C4'-P energy: -49.003 bonds (distance) P-C4' energy: -48.943 flat angles C4'-P-C4' energy: -55.346 flat angles P-C4'-P energy: -27.510 tors. eta vs tors. theta energy: -42.149 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -772.698378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.698378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.898378 (E_RNA) where: Base-Base interactions energy: -425.868 where: short stacking energy: -172.130 Base-Backbone interact. energy: -0.551 local terms energy: -209.479326 where: bonds (distance) C4'-P energy: -44.173 bonds (distance) P-C4' energy: -52.509 flat angles C4'-P-C4' energy: -46.702 flat angles P-C4'-P energy: -27.733 tors. eta vs tors. theta energy: -38.363 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -757.378516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.378516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.378516 (E_RNA) where: Base-Base interactions energy: -403.473 where: short stacking energy: -170.113 Base-Backbone interact. energy: 2.204 local terms energy: -221.109473 where: bonds (distance) C4'-P energy: -43.791 bonds (distance) P-C4' energy: -55.932 flat angles C4'-P-C4' energy: -47.139 flat angles P-C4'-P energy: -30.782 tors. eta vs tors. theta energy: -43.465 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -740.259072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.259072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.459072 (E_RNA) where: Base-Base interactions energy: -394.496 where: short stacking energy: -157.853 Base-Backbone interact. energy: -0.253 local terms energy: -208.710149 where: bonds (distance) C4'-P energy: -51.151 bonds (distance) P-C4' energy: -45.795 flat angles C4'-P-C4' energy: -42.535 flat angles P-C4'-P energy: -31.885 tors. eta vs tors. theta energy: -37.343 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -1067.415063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.415063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.415063 (E_RNA) where: Base-Base interactions energy: -636.796 where: short stacking energy: -275.426 Base-Backbone interact. energy: -1.067 local terms energy: -294.552790 where: bonds (distance) C4'-P energy: -58.551 bonds (distance) P-C4' energy: -61.398 flat angles C4'-P-C4' energy: -56.987 flat angles P-C4'-P energy: -39.318 tors. eta vs tors. theta energy: -78.299 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -1079.233317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.233317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.433317 (E_RNA) where: Base-Base interactions energy: -654.413 where: short stacking energy: -261.309 Base-Backbone interact. energy: -1.235 local terms energy: -286.785414 where: bonds (distance) C4'-P energy: -61.084 bonds (distance) P-C4' energy: -53.220 flat angles C4'-P-C4' energy: -67.883 flat angles P-C4'-P energy: -32.538 tors. eta vs tors. theta energy: -72.061 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -996.659126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.659126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.859126 (E_RNA) where: Base-Base interactions energy: -579.698 where: short stacking energy: -230.955 Base-Backbone interact. energy: -0.513 local terms energy: -279.647846 where: bonds (distance) C4'-P energy: -56.583 bonds (distance) P-C4' energy: -61.468 flat angles C4'-P-C4' energy: -58.320 flat angles P-C4'-P energy: -39.286 tors. eta vs tors. theta energy: -63.991 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -950.286694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.286694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.486694 (E_RNA) where: Base-Base interactions energy: -539.773 where: short stacking energy: -230.574 Base-Backbone interact. energy: -0.230 local terms energy: -273.483075 where: bonds (distance) C4'-P energy: -46.255 bonds (distance) P-C4' energy: -46.254 flat angles C4'-P-C4' energy: -63.079 flat angles P-C4'-P energy: -42.714 tors. eta vs tors. theta energy: -75.181 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -902.341047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.341047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.141047 (E_RNA) where: Base-Base interactions energy: -522.236 where: short stacking energy: -201.507 Base-Backbone interact. energy: 2.293 local terms energy: -249.197652 where: bonds (distance) C4'-P energy: -50.414 bonds (distance) P-C4' energy: -55.698 flat angles C4'-P-C4' energy: -55.679 flat angles P-C4'-P energy: -28.364 tors. eta vs tors. theta energy: -59.042 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -855.888192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.888192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.288192 (E_RNA) where: Base-Base interactions energy: -481.784 where: short stacking energy: -201.454 Base-Backbone interact. energy: -0.820 local terms energy: -243.684126 where: bonds (distance) C4'-P energy: -57.927 bonds (distance) P-C4' energy: -48.825 flat angles C4'-P-C4' energy: -56.255 flat angles P-C4'-P energy: -31.991 tors. eta vs tors. theta energy: -48.687 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -803.300362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.300362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.900362 (E_RNA) where: Base-Base interactions energy: -435.825 where: short stacking energy: -188.990 Base-Backbone interact. energy: -1.063 local terms energy: -235.012807 where: bonds (distance) C4'-P energy: -48.790 bonds (distance) P-C4' energy: -51.123 flat angles C4'-P-C4' energy: -47.546 flat angles P-C4'-P energy: -39.472 tors. eta vs tors. theta energy: -48.083 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -736.490015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.490015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.490015 (E_RNA) where: Base-Base interactions energy: -404.729 where: short stacking energy: -175.444 Base-Backbone interact. energy: -0.811 local terms energy: -195.950056 where: bonds (distance) C4'-P energy: -28.046 bonds (distance) P-C4' energy: -44.684 flat angles C4'-P-C4' energy: -54.187 flat angles P-C4'-P energy: -25.622 tors. eta vs tors. theta energy: -43.411 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -753.094283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.094283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.894283 (E_RNA) where: Base-Base interactions energy: -408.989 where: short stacking energy: -164.694 Base-Backbone interact. energy: -0.462 local terms energy: -210.443458 where: bonds (distance) C4'-P energy: -41.427 bonds (distance) P-C4' energy: -46.488 flat angles C4'-P-C4' energy: -46.351 flat angles P-C4'-P energy: -34.204 tors. eta vs tors. theta energy: -41.974 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -727.674313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.674313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.874313 (E_RNA) where: Base-Base interactions energy: -382.859 where: short stacking energy: -161.568 Base-Backbone interact. energy: -1.426 local terms energy: -206.589184 where: bonds (distance) C4'-P energy: -25.710 bonds (distance) P-C4' energy: -49.808 flat angles C4'-P-C4' energy: -52.373 flat angles P-C4'-P energy: -30.845 tors. eta vs tors. theta energy: -47.853 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -1058.256300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.256300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.456300 (E_RNA) where: Base-Base interactions energy: -603.497 where: short stacking energy: -257.922 Base-Backbone interact. energy: -1.794 local terms energy: -316.164668 where: bonds (distance) C4'-P energy: -55.495 bonds (distance) P-C4' energy: -65.013 flat angles C4'-P-C4' energy: -69.576 flat angles P-C4'-P energy: -45.427 tors. eta vs tors. theta energy: -80.654 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -1079.362102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.362102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.562102 (E_RNA) where: Base-Base interactions energy: -659.219 where: short stacking energy: -260.275 Base-Backbone interact. energy: -1.224 local terms energy: -282.118982 where: bonds (distance) C4'-P energy: -62.058 bonds (distance) P-C4' energy: -55.010 flat angles C4'-P-C4' energy: -58.099 flat angles P-C4'-P energy: -37.604 tors. eta vs tors. theta energy: -69.348 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -980.522509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.522509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.722509 (E_RNA) where: Base-Base interactions energy: -569.440 where: short stacking energy: -242.660 Base-Backbone interact. energy: -0.939 local terms energy: -273.343392 where: bonds (distance) C4'-P energy: -57.014 bonds (distance) P-C4' energy: -45.525 flat angles C4'-P-C4' energy: -59.938 flat angles P-C4'-P energy: -45.356 tors. eta vs tors. theta energy: -65.511 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -953.839474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.839474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.039474 (E_RNA) where: Base-Base interactions energy: -548.047 where: short stacking energy: -228.362 Base-Backbone interact. energy: 1.493 local terms energy: -270.485420 where: bonds (distance) C4'-P energy: -49.470 bonds (distance) P-C4' energy: -50.813 flat angles C4'-P-C4' energy: -62.359 flat angles P-C4'-P energy: -36.077 tors. eta vs tors. theta energy: -71.766 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -918.769931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.769931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.169931 (E_RNA) where: Base-Base interactions energy: -540.429 where: short stacking energy: -215.825 Base-Backbone interact. energy: -0.129 local terms energy: -248.612220 where: bonds (distance) C4'-P energy: -42.316 bonds (distance) P-C4' energy: -58.496 flat angles C4'-P-C4' energy: -57.606 flat angles P-C4'-P energy: -30.232 tors. eta vs tors. theta energy: -59.962 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -869.586704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.586704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.586704 (E_RNA) where: Base-Base interactions energy: -463.469 where: short stacking energy: -198.822 Base-Backbone interact. energy: 0.007 local terms energy: -271.124458 where: bonds (distance) C4'-P energy: -55.627 bonds (distance) P-C4' energy: -53.602 flat angles C4'-P-C4' energy: -53.976 flat angles P-C4'-P energy: -43.620 tors. eta vs tors. theta energy: -64.299 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -809.323127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.323127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.523127 (E_RNA) where: Base-Base interactions energy: -438.893 where: short stacking energy: -191.035 Base-Backbone interact. energy: -0.212 local terms energy: -233.418037 where: bonds (distance) C4'-P energy: -48.531 bonds (distance) P-C4' energy: -45.760 flat angles C4'-P-C4' energy: -52.343 flat angles P-C4'-P energy: -39.008 tors. eta vs tors. theta energy: -47.776 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -786.914015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.914015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.114015 (E_RNA) where: Base-Base interactions energy: -431.608 where: short stacking energy: -189.385 Base-Backbone interact. energy: -0.682 local terms energy: -217.824444 where: bonds (distance) C4'-P energy: -38.886 bonds (distance) P-C4' energy: -48.173 flat angles C4'-P-C4' energy: -53.995 flat angles P-C4'-P energy: -33.628 tors. eta vs tors. theta energy: -43.142 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -737.274018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.274018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.274018 (E_RNA) where: Base-Base interactions energy: -389.134 where: short stacking energy: -156.638 Base-Backbone interact. energy: -1.480 local terms energy: -211.660797 where: bonds (distance) C4'-P energy: -42.503 bonds (distance) P-C4' energy: -43.238 flat angles C4'-P-C4' energy: -51.510 flat angles P-C4'-P energy: -35.567 tors. eta vs tors. theta energy: -38.842 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -723.831022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.831022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.831022 (E_RNA) where: Base-Base interactions energy: -424.273 where: short stacking energy: -168.040 Base-Backbone interact. energy: 2.122 local terms energy: -166.680297 where: bonds (distance) C4'-P energy: -41.276 bonds (distance) P-C4' energy: -45.062 flat angles C4'-P-C4' energy: -34.640 flat angles P-C4'-P energy: -15.607 tors. eta vs tors. theta energy: -30.096 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -1094.134176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.134176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.134176 (E_RNA) where: Base-Base interactions energy: -668.905 where: short stacking energy: -256.040 Base-Backbone interact. energy: 0.895 local terms energy: -291.124627 where: bonds (distance) C4'-P energy: -56.500 bonds (distance) P-C4' energy: -55.371 flat angles C4'-P-C4' energy: -66.164 flat angles P-C4'-P energy: -40.155 tors. eta vs tors. theta energy: -72.935 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -1046.505643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.505643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.305643 (E_RNA) where: Base-Base interactions energy: -617.485 where: short stacking energy: -274.776 Base-Backbone interact. energy: 2.093 local terms energy: -297.913955 where: bonds (distance) C4'-P energy: -52.944 bonds (distance) P-C4' energy: -57.162 flat angles C4'-P-C4' energy: -63.505 flat angles P-C4'-P energy: -38.703 tors. eta vs tors. theta energy: -85.600 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -1001.490593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.490593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.490593 (E_RNA) where: Base-Base interactions energy: -590.398 where: short stacking energy: -258.559 Base-Backbone interact. energy: 0.173 local terms energy: -276.265166 where: bonds (distance) C4'-P energy: -49.286 bonds (distance) P-C4' energy: -50.920 flat angles C4'-P-C4' energy: -65.080 flat angles P-C4'-P energy: -38.644 tors. eta vs tors. theta energy: -72.335 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -950.292956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.292956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.092956 (E_RNA) where: Base-Base interactions energy: -556.275 where: short stacking energy: -236.032 Base-Backbone interact. energy: -0.481 local terms energy: -260.337297 where: bonds (distance) C4'-P energy: -51.077 bonds (distance) P-C4' energy: -47.254 flat angles C4'-P-C4' energy: -58.654 flat angles P-C4'-P energy: -40.436 tors. eta vs tors. theta energy: -62.916 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -895.453282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.453282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.653282 (E_RNA) where: Base-Base interactions energy: -504.931 where: short stacking energy: -197.115 Base-Backbone interact. energy: -0.322 local terms energy: -253.400172 where: bonds (distance) C4'-P energy: -48.307 bonds (distance) P-C4' energy: -59.461 flat angles C4'-P-C4' energy: -52.340 flat angles P-C4'-P energy: -38.768 tors. eta vs tors. theta energy: -54.523 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -907.705310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.705310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.905310 (E_RNA) where: Base-Base interactions energy: -543.078 where: short stacking energy: -217.490 Base-Backbone interact. energy: -1.273 local terms energy: -226.554944 where: bonds (distance) C4'-P energy: -46.662 bonds (distance) P-C4' energy: -43.599 flat angles C4'-P-C4' energy: -48.436 flat angles P-C4'-P energy: -39.981 tors. eta vs tors. theta energy: -47.877 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -829.242974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.242974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.242974 (E_RNA) where: Base-Base interactions energy: -461.207 where: short stacking energy: -195.654 Base-Backbone interact. energy: -0.783 local terms energy: -232.253184 where: bonds (distance) C4'-P energy: -47.355 bonds (distance) P-C4' energy: -55.734 flat angles C4'-P-C4' energy: -51.666 flat angles P-C4'-P energy: -29.661 tors. eta vs tors. theta energy: -47.836 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -772.302875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.302875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.102875 (E_RNA) where: Base-Base interactions energy: -415.723 where: short stacking energy: -176.127 Base-Backbone interact. energy: -1.068 local terms energy: -222.312155 where: bonds (distance) C4'-P energy: -41.639 bonds (distance) P-C4' energy: -52.506 flat angles C4'-P-C4' energy: -45.955 flat angles P-C4'-P energy: -39.891 tors. eta vs tors. theta energy: -42.321 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -745.837300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.837300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.437300 (E_RNA) where: Base-Base interactions energy: -410.978 where: short stacking energy: -179.490 Base-Backbone interact. energy: -0.669 local terms energy: -202.789864 where: bonds (distance) C4'-P energy: -41.383 bonds (distance) P-C4' energy: -45.497 flat angles C4'-P-C4' energy: -49.824 flat angles P-C4'-P energy: -25.631 tors. eta vs tors. theta energy: -40.455 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -720.525955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.525955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.325955 (E_RNA) where: Base-Base interactions energy: -411.802 where: short stacking energy: -172.241 Base-Backbone interact. energy: -0.389 local terms energy: -175.134861 where: bonds (distance) C4'-P energy: -24.277 bonds (distance) P-C4' energy: -40.538 flat angles C4'-P-C4' energy: -44.305 flat angles P-C4'-P energy: -31.978 tors. eta vs tors. theta energy: -34.037 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -1103.661925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.661925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.661925 (E_RNA) where: Base-Base interactions energy: -673.463 where: short stacking energy: -268.297 Base-Backbone interact. energy: -1.679 local terms energy: -293.519692 where: bonds (distance) C4'-P energy: -61.589 bonds (distance) P-C4' energy: -48.641 flat angles C4'-P-C4' energy: -60.232 flat angles P-C4'-P energy: -46.276 tors. eta vs tors. theta energy: -76.782 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -1046.723009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.723009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.923009 (E_RNA) where: Base-Base interactions energy: -625.279 where: short stacking energy: -273.984 Base-Backbone interact. energy: -1.032 local terms energy: -283.611115 where: bonds (distance) C4'-P energy: -49.851 bonds (distance) P-C4' energy: -50.907 flat angles C4'-P-C4' energy: -56.811 flat angles P-C4'-P energy: -47.953 tors. eta vs tors. theta energy: -78.089 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -1010.874376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.874376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.074376 (E_RNA) where: Base-Base interactions energy: -607.865 where: short stacking energy: -249.741 Base-Backbone interact. energy: 1.281 local terms energy: -267.490289 where: bonds (distance) C4'-P energy: -53.407 bonds (distance) P-C4' energy: -45.660 flat angles C4'-P-C4' energy: -58.525 flat angles P-C4'-P energy: -35.490 tors. eta vs tors. theta energy: -74.409 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -971.559175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.559175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.159175 (E_RNA) where: Base-Base interactions energy: -572.952 where: short stacking energy: -241.129 Base-Backbone interact. energy: 0.120 local terms energy: -267.326825 where: bonds (distance) C4'-P energy: -52.602 bonds (distance) P-C4' energy: -47.400 flat angles C4'-P-C4' energy: -58.217 flat angles P-C4'-P energy: -41.031 tors. eta vs tors. theta energy: -68.077 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -895.791079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.791079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.191079 (E_RNA) where: Base-Base interactions energy: -513.917 where: short stacking energy: -220.670 Base-Backbone interact. energy: 0.359 local terms energy: -252.633026 where: bonds (distance) C4'-P energy: -55.820 bonds (distance) P-C4' energy: -47.109 flat angles C4'-P-C4' energy: -59.352 flat angles P-C4'-P energy: -37.411 tors. eta vs tors. theta energy: -52.941 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -898.357333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.357333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.157333 (E_RNA) where: Base-Base interactions energy: -535.042 where: short stacking energy: -203.061 Base-Backbone interact. energy: -2.677 local terms energy: -227.438684 where: bonds (distance) C4'-P energy: -46.331 bonds (distance) P-C4' energy: -45.838 flat angles C4'-P-C4' energy: -55.632 flat angles P-C4'-P energy: -36.393 tors. eta vs tors. theta energy: -43.244 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -806.991842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.991842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.991842 (E_RNA) where: Base-Base interactions energy: -448.822 where: short stacking energy: -195.267 Base-Backbone interact. energy: -0.718 local terms energy: -222.452368 where: bonds (distance) C4'-P energy: -45.816 bonds (distance) P-C4' energy: -36.713 flat angles C4'-P-C4' energy: -56.318 flat angles P-C4'-P energy: -31.068 tors. eta vs tors. theta energy: -52.537 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -750.540028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.540028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.340028 (E_RNA) where: Base-Base interactions energy: -399.990 where: short stacking energy: -177.793 Base-Backbone interact. energy: 0.102 local terms energy: -217.451999 where: bonds (distance) C4'-P energy: -42.620 bonds (distance) P-C4' energy: -56.235 flat angles C4'-P-C4' energy: -46.262 flat angles P-C4'-P energy: -32.037 tors. eta vs tors. theta energy: -40.298 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -731.125117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.125117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.725117 (E_RNA) where: Base-Base interactions energy: -386.140 where: short stacking energy: -175.555 Base-Backbone interact. energy: 0.723 local terms energy: -214.308226 where: bonds (distance) C4'-P energy: -39.507 bonds (distance) P-C4' energy: -53.302 flat angles C4'-P-C4' energy: -50.232 flat angles P-C4'-P energy: -30.989 tors. eta vs tors. theta energy: -40.278 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -724.608448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.608448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.608448 (E_RNA) where: Base-Base interactions energy: -396.805 where: short stacking energy: -164.871 Base-Backbone interact. energy: 4.855 local terms energy: -197.658657 where: bonds (distance) C4'-P energy: -53.339 bonds (distance) P-C4' energy: -44.973 flat angles C4'-P-C4' energy: -41.647 flat angles P-C4'-P energy: -21.712 tors. eta vs tors. theta energy: -35.988 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -1087.220451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.220451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.220451 (E_RNA) where: Base-Base interactions energy: -661.994 where: short stacking energy: -256.318 Base-Backbone interact. energy: -1.881 local terms energy: -288.345317 where: bonds (distance) C4'-P energy: -52.603 bonds (distance) P-C4' energy: -54.872 flat angles C4'-P-C4' energy: -64.207 flat angles P-C4'-P energy: -40.874 tors. eta vs tors. theta energy: -75.788 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -1045.900008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.900008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.100008 (E_RNA) where: Base-Base interactions energy: -619.463 where: short stacking energy: -277.159 Base-Backbone interact. energy: 0.683 local terms energy: -290.320466 where: bonds (distance) C4'-P energy: -60.316 bonds (distance) P-C4' energy: -51.173 flat angles C4'-P-C4' energy: -59.103 flat angles P-C4'-P energy: -39.675 tors. eta vs tors. theta energy: -80.055 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -984.161015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.161015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.161015 (E_RNA) where: Base-Base interactions energy: -579.571 where: short stacking energy: -244.481 Base-Backbone interact. energy: -1.092 local terms energy: -268.498545 where: bonds (distance) C4'-P energy: -53.208 bonds (distance) P-C4' energy: -56.301 flat angles C4'-P-C4' energy: -60.127 flat angles P-C4'-P energy: -37.155 tors. eta vs tors. theta energy: -61.707 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -965.172730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.172730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.172730 (E_RNA) where: Base-Base interactions energy: -559.821 where: short stacking energy: -239.765 Base-Backbone interact. energy: 0.907 local terms energy: -271.259501 where: bonds (distance) C4'-P energy: -53.604 bonds (distance) P-C4' energy: -54.029 flat angles C4'-P-C4' energy: -56.107 flat angles P-C4'-P energy: -36.205 tors. eta vs tors. theta energy: -71.316 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -920.558626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.558626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.558626 (E_RNA) where: Base-Base interactions energy: -521.105 where: short stacking energy: -200.773 Base-Backbone interact. energy: -0.218 local terms energy: -264.235438 where: bonds (distance) C4'-P energy: -51.079 bonds (distance) P-C4' energy: -53.396 flat angles C4'-P-C4' energy: -63.178 flat angles P-C4'-P energy: -38.305 tors. eta vs tors. theta energy: -58.277 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -867.661435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.661435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.661435 (E_RNA) where: Base-Base interactions energy: -489.012 where: short stacking energy: -226.591 Base-Backbone interact. energy: -0.721 local terms energy: -242.927704 where: bonds (distance) C4'-P energy: -44.856 bonds (distance) P-C4' energy: -48.640 flat angles C4'-P-C4' energy: -54.003 flat angles P-C4'-P energy: -32.992 tors. eta vs tors. theta energy: -62.436 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -794.105853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.105853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.105853 (E_RNA) where: Base-Base interactions energy: -433.719 where: short stacking energy: -189.374 Base-Backbone interact. energy: -0.517 local terms energy: -224.870352 where: bonds (distance) C4'-P energy: -52.426 bonds (distance) P-C4' energy: -45.144 flat angles C4'-P-C4' energy: -51.320 flat angles P-C4'-P energy: -31.497 tors. eta vs tors. theta energy: -44.484 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -835.444668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.444668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.444668 (E_RNA) where: Base-Base interactions energy: -480.083 where: short stacking energy: -215.269 Base-Backbone interact. energy: -0.785 local terms energy: -219.575965 where: bonds (distance) C4'-P energy: -41.762 bonds (distance) P-C4' energy: -40.316 flat angles C4'-P-C4' energy: -53.698 flat angles P-C4'-P energy: -32.454 tors. eta vs tors. theta energy: -51.346 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -770.106342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.106342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.306342 (E_RNA) where: Base-Base interactions energy: -419.264 where: short stacking energy: -172.177 Base-Backbone interact. energy: -0.980 local terms energy: -213.061552 where: bonds (distance) C4'-P energy: -41.370 bonds (distance) P-C4' energy: -46.502 flat angles C4'-P-C4' energy: -58.329 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: -44.679 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -704.876917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.876917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.876917 (E_RNA) where: Base-Base interactions energy: -355.561 where: short stacking energy: -145.867 Base-Backbone interact. energy: -0.635 local terms energy: -222.680801 where: bonds (distance) C4'-P energy: -41.908 bonds (distance) P-C4' energy: -54.567 flat angles C4'-P-C4' energy: -56.289 flat angles P-C4'-P energy: -36.578 tors. eta vs tors. theta energy: -33.338 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -1082.186380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.186380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.786380 (E_RNA) where: Base-Base interactions energy: -656.519 where: short stacking energy: -255.977 Base-Backbone interact. energy: -1.967 local terms energy: -292.300137 where: bonds (distance) C4'-P energy: -48.873 bonds (distance) P-C4' energy: -57.866 flat angles C4'-P-C4' energy: -70.529 flat angles P-C4'-P energy: -43.102 tors. eta vs tors. theta energy: -71.930 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -1054.710294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.710294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.710294 (E_RNA) where: Base-Base interactions energy: -627.034 where: short stacking energy: -272.130 Base-Backbone interact. energy: -0.923 local terms energy: -291.753279 where: bonds (distance) C4'-P energy: -53.277 bonds (distance) P-C4' energy: -59.513 flat angles C4'-P-C4' energy: -58.221 flat angles P-C4'-P energy: -46.985 tors. eta vs tors. theta energy: -73.758 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -972.252360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.252360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.852360 (E_RNA) where: Base-Base interactions energy: -556.402 where: short stacking energy: -243.565 Base-Backbone interact. energy: -0.627 local terms energy: -283.823437 where: bonds (distance) C4'-P energy: -55.050 bonds (distance) P-C4' energy: -55.569 flat angles C4'-P-C4' energy: -55.267 flat angles P-C4'-P energy: -41.243 tors. eta vs tors. theta energy: -76.695 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -931.558133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.558133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.758133 (E_RNA) where: Base-Base interactions energy: -535.047 where: short stacking energy: -233.849 Base-Backbone interact. energy: -0.701 local terms energy: -259.009736 where: bonds (distance) C4'-P energy: -46.107 bonds (distance) P-C4' energy: -56.172 flat angles C4'-P-C4' energy: -54.351 flat angles P-C4'-P energy: -35.653 tors. eta vs tors. theta energy: -66.727 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -899.625035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.625035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.625035 (E_RNA) where: Base-Base interactions energy: -518.745 where: short stacking energy: -211.364 Base-Backbone interact. energy: -0.896 local terms energy: -244.983244 where: bonds (distance) C4'-P energy: -49.557 bonds (distance) P-C4' energy: -53.385 flat angles C4'-P-C4' energy: -47.169 flat angles P-C4'-P energy: -33.694 tors. eta vs tors. theta energy: -61.177 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -872.267230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.267230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.267230 (E_RNA) where: Base-Base interactions energy: -476.703 where: short stacking energy: -220.178 Base-Backbone interact. energy: -1.185 local terms energy: -259.378883 where: bonds (distance) C4'-P energy: -52.418 bonds (distance) P-C4' energy: -54.126 flat angles C4'-P-C4' energy: -58.943 flat angles P-C4'-P energy: -34.744 tors. eta vs tors. theta energy: -59.148 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -781.646502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.646502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.846502 (E_RNA) where: Base-Base interactions energy: -419.042 where: short stacking energy: -173.719 Base-Backbone interact. energy: -0.493 local terms energy: -225.311249 where: bonds (distance) C4'-P energy: -48.891 bonds (distance) P-C4' energy: -58.175 flat angles C4'-P-C4' energy: -50.898 flat angles P-C4'-P energy: -23.902 tors. eta vs tors. theta energy: -43.445 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -777.397168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.397168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.597168 (E_RNA) where: Base-Base interactions energy: -421.621 where: short stacking energy: -167.176 Base-Backbone interact. energy: -0.830 local terms energy: -227.145368 where: bonds (distance) C4'-P energy: -46.253 bonds (distance) P-C4' energy: -57.474 flat angles C4'-P-C4' energy: -42.932 flat angles P-C4'-P energy: -33.421 tors. eta vs tors. theta energy: -47.065 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -747.973125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.973125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.173125 (E_RNA) where: Base-Base interactions energy: -410.190 where: short stacking energy: -163.288 Base-Backbone interact. energy: -1.123 local terms energy: -199.859817 where: bonds (distance) C4'-P energy: -41.244 bonds (distance) P-C4' energy: -42.056 flat angles C4'-P-C4' energy: -43.787 flat angles P-C4'-P energy: -36.209 tors. eta vs tors. theta energy: -36.564 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -721.344162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.344162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.344162 (E_RNA) where: Base-Base interactions energy: -389.631 where: short stacking energy: -165.506 Base-Backbone interact. energy: 3.611 local terms energy: -200.324784 where: bonds (distance) C4'-P energy: -37.576 bonds (distance) P-C4' energy: -38.031 flat angles C4'-P-C4' energy: -62.183 flat angles P-C4'-P energy: -30.303 tors. eta vs tors. theta energy: -32.233 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -1104.589340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.589340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.789340 (E_RNA) where: Base-Base interactions energy: -673.503 where: short stacking energy: -262.693 Base-Backbone interact. energy: -1.103 local terms energy: -293.183593 where: bonds (distance) C4'-P energy: -48.124 bonds (distance) P-C4' energy: -58.216 flat angles C4'-P-C4' energy: -64.762 flat angles P-C4'-P energy: -43.879 tors. eta vs tors. theta energy: -78.203 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -1032.526372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.526372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.326372 (E_RNA) where: Base-Base interactions energy: -606.032 where: short stacking energy: -254.366 Base-Backbone interact. energy: -0.358 local terms energy: -292.936087 where: bonds (distance) C4'-P energy: -59.572 bonds (distance) P-C4' energy: -58.285 flat angles C4'-P-C4' energy: -61.444 flat angles P-C4'-P energy: -41.249 tors. eta vs tors. theta energy: -72.387 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -987.269192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.269192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.069192 (E_RNA) where: Base-Base interactions energy: -583.233 where: short stacking energy: -232.934 Base-Backbone interact. energy: -1.018 local terms energy: -269.818407 where: bonds (distance) C4'-P energy: -45.630 bonds (distance) P-C4' energy: -61.450 flat angles C4'-P-C4' energy: -59.158 flat angles P-C4'-P energy: -35.737 tors. eta vs tors. theta energy: -67.844 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -943.874149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.874149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.874149 (E_RNA) where: Base-Base interactions energy: -546.064 where: short stacking energy: -244.068 Base-Backbone interact. energy: -1.073 local terms energy: -261.736676 where: bonds (distance) C4'-P energy: -60.115 bonds (distance) P-C4' energy: -51.589 flat angles C4'-P-C4' energy: -46.136 flat angles P-C4'-P energy: -37.509 tors. eta vs tors. theta energy: -66.389 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -910.687237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.687237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.687237 (E_RNA) where: Base-Base interactions energy: -525.958 where: short stacking energy: -221.976 Base-Backbone interact. energy: -0.208 local terms energy: -249.521644 where: bonds (distance) C4'-P energy: -52.587 bonds (distance) P-C4' energy: -50.277 flat angles C4'-P-C4' energy: -50.677 flat angles P-C4'-P energy: -35.177 tors. eta vs tors. theta energy: -60.803 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -858.718616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.718616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.718616 (E_RNA) where: Base-Base interactions energy: -469.891 where: short stacking energy: -204.968 Base-Backbone interact. energy: -1.559 local terms energy: -252.267874 where: bonds (distance) C4'-P energy: -53.419 bonds (distance) P-C4' energy: -50.916 flat angles C4'-P-C4' energy: -50.860 flat angles P-C4'-P energy: -48.258 tors. eta vs tors. theta energy: -48.814 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -774.247543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.247543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.847543 (E_RNA) where: Base-Base interactions energy: -413.343 where: short stacking energy: -192.577 Base-Backbone interact. energy: -2.132 local terms energy: -227.373259 where: bonds (distance) C4'-P energy: -44.260 bonds (distance) P-C4' energy: -56.948 flat angles C4'-P-C4' energy: -43.642 flat angles P-C4'-P energy: -31.724 tors. eta vs tors. theta energy: -50.798 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -788.283572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.283572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.083572 (E_RNA) where: Base-Base interactions energy: -452.285 where: short stacking energy: -188.796 Base-Backbone interact. energy: 2.964 local terms energy: -205.762419 where: bonds (distance) C4'-P energy: -34.825 bonds (distance) P-C4' energy: -38.159 flat angles C4'-P-C4' energy: -52.703 flat angles P-C4'-P energy: -24.784 tors. eta vs tors. theta energy: -55.292 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -769.992600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.992600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.792600 (E_RNA) where: Base-Base interactions energy: -431.266 where: short stacking energy: -167.590 Base-Backbone interact. energy: 1.030 local terms energy: -206.556617 where: bonds (distance) C4'-P energy: -39.814 bonds (distance) P-C4' energy: -45.919 flat angles C4'-P-C4' energy: -49.096 flat angles P-C4'-P energy: -28.584 tors. eta vs tors. theta energy: -43.144 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -783.229444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.229444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.229444 (E_RNA) where: Base-Base interactions energy: -442.395 where: short stacking energy: -195.971 Base-Backbone interact. energy: 1.895 local terms energy: -207.730053 where: bonds (distance) C4'-P energy: -43.858 bonds (distance) P-C4' energy: -41.985 flat angles C4'-P-C4' energy: -50.932 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -48.771 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -1099.916211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.916211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.916211 (E_RNA) where: Base-Base interactions energy: -666.109 where: short stacking energy: -254.678 Base-Backbone interact. energy: -2.362 local terms energy: -296.445418 where: bonds (distance) C4'-P energy: -68.709 bonds (distance) P-C4' energy: -57.086 flat angles C4'-P-C4' energy: -59.810 flat angles P-C4'-P energy: -37.567 tors. eta vs tors. theta energy: -73.273 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -1032.636919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.636919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.636919 (E_RNA) where: Base-Base interactions energy: -612.072 where: short stacking energy: -247.135 Base-Backbone interact. energy: -0.640 local terms energy: -284.924945 where: bonds (distance) C4'-P energy: -58.012 bonds (distance) P-C4' energy: -55.017 flat angles C4'-P-C4' energy: -56.307 flat angles P-C4'-P energy: -44.748 tors. eta vs tors. theta energy: -70.842 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -975.210153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.210153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.010153 (E_RNA) where: Base-Base interactions energy: -569.444 where: short stacking energy: -242.897 Base-Backbone interact. energy: 0.353 local terms energy: -272.919123 where: bonds (distance) C4'-P energy: -57.913 bonds (distance) P-C4' energy: -52.865 flat angles C4'-P-C4' energy: -58.704 flat angles P-C4'-P energy: -37.643 tors. eta vs tors. theta energy: -65.794 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -931.396588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.396588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.196588 (E_RNA) where: Base-Base interactions energy: -533.945 where: short stacking energy: -222.946 Base-Backbone interact. energy: -1.369 local terms energy: -262.882113 where: bonds (distance) C4'-P energy: -49.734 bonds (distance) P-C4' energy: -53.572 flat angles C4'-P-C4' energy: -64.727 flat angles P-C4'-P energy: -36.377 tors. eta vs tors. theta energy: -58.472 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -871.596698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.596698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.596698 (E_RNA) where: Base-Base interactions energy: -499.103 where: short stacking energy: -213.430 Base-Backbone interact. energy: -0.282 local terms energy: -237.212137 where: bonds (distance) C4'-P energy: -49.855 bonds (distance) P-C4' energy: -47.980 flat angles C4'-P-C4' energy: -51.151 flat angles P-C4'-P energy: -30.355 tors. eta vs tors. theta energy: -57.872 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -887.665437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.665437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.865437 (E_RNA) where: Base-Base interactions energy: -500.881 where: short stacking energy: -227.240 Base-Backbone interact. energy: -0.127 local terms energy: -249.857527 where: bonds (distance) C4'-P energy: -47.100 bonds (distance) P-C4' energy: -54.076 flat angles C4'-P-C4' energy: -54.740 flat angles P-C4'-P energy: -30.606 tors. eta vs tors. theta energy: -63.335 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -760.725479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.725479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.925479 (E_RNA) where: Base-Base interactions energy: -396.928 where: short stacking energy: -175.419 Base-Backbone interact. energy: -1.152 local terms energy: -225.845651 where: bonds (distance) C4'-P energy: -46.958 bonds (distance) P-C4' energy: -55.441 flat angles C4'-P-C4' energy: -47.808 flat angles P-C4'-P energy: -37.593 tors. eta vs tors. theta energy: -38.046 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -814.327712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.327712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.327712 (E_RNA) where: Base-Base interactions energy: -474.220 where: short stacking energy: -203.535 Base-Backbone interact. energy: -1.579 local terms energy: -203.528644 where: bonds (distance) C4'-P energy: -47.744 bonds (distance) P-C4' energy: -40.771 flat angles C4'-P-C4' energy: -36.748 flat angles P-C4'-P energy: -30.864 tors. eta vs tors. theta energy: -47.402 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -767.200666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.200666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.800666 (E_RNA) where: Base-Base interactions energy: -438.887 where: short stacking energy: -175.255 Base-Backbone interact. energy: -0.676 local terms energy: -196.237425 where: bonds (distance) C4'-P energy: -28.032 bonds (distance) P-C4' energy: -52.654 flat angles C4'-P-C4' energy: -51.900 flat angles P-C4'-P energy: -20.785 tors. eta vs tors. theta energy: -42.866 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -748.980315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.980315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.980315 (E_RNA) where: Base-Base interactions energy: -411.339 where: short stacking energy: -168.145 Base-Backbone interact. energy: 0.796 local terms energy: -203.437807 where: bonds (distance) C4'-P energy: -46.858 bonds (distance) P-C4' energy: -39.010 flat angles C4'-P-C4' energy: -48.623 flat angles P-C4'-P energy: -30.701 tors. eta vs tors. theta energy: -38.245 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -1056.201155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.201155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.201155 (E_RNA) where: Base-Base interactions energy: -615.525 where: short stacking energy: -261.842 Base-Backbone interact. energy: 0.305 local terms energy: -305.981475 where: bonds (distance) C4'-P energy: -52.385 bonds (distance) P-C4' energy: -62.562 flat angles C4'-P-C4' energy: -65.729 flat angles P-C4'-P energy: -47.084 tors. eta vs tors. theta energy: -78.222 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -1081.046844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.046844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.246844 (E_RNA) where: Base-Base interactions energy: -677.227 where: short stacking energy: -234.315 Base-Backbone interact. energy: 2.826 local terms energy: -269.845834 where: bonds (distance) C4'-P energy: -52.470 bonds (distance) P-C4' energy: -50.392 flat angles C4'-P-C4' energy: -62.250 flat angles P-C4'-P energy: -38.039 tors. eta vs tors. theta energy: -66.694 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -1003.941884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.941884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.741884 (E_RNA) where: Base-Base interactions energy: -582.923 where: short stacking energy: -257.614 Base-Backbone interact. energy: -0.977 local terms energy: -286.841138 where: bonds (distance) C4'-P energy: -50.779 bonds (distance) P-C4' energy: -54.545 flat angles C4'-P-C4' energy: -67.653 flat angles P-C4'-P energy: -40.337 tors. eta vs tors. theta energy: -73.527 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -967.149558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.149558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.349558 (E_RNA) where: Base-Base interactions energy: -566.590 where: short stacking energy: -235.620 Base-Backbone interact. energy: 0.036 local terms energy: -263.795466 where: bonds (distance) C4'-P energy: -55.449 bonds (distance) P-C4' energy: -53.688 flat angles C4'-P-C4' energy: -58.716 flat angles P-C4'-P energy: -30.485 tors. eta vs tors. theta energy: -65.458 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -911.347299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.347299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.547299 (E_RNA) where: Base-Base interactions energy: -525.087 where: short stacking energy: -220.496 Base-Backbone interact. energy: -1.333 local terms energy: -248.127697 where: bonds (distance) C4'-P energy: -48.003 bonds (distance) P-C4' energy: -56.567 flat angles C4'-P-C4' energy: -46.906 flat angles P-C4'-P energy: -40.962 tors. eta vs tors. theta energy: -55.690 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -889.185466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.185466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.185466 (E_RNA) where: Base-Base interactions energy: -500.271 where: short stacking energy: -210.885 Base-Backbone interact. energy: -1.277 local terms energy: -252.637446 where: bonds (distance) C4'-P energy: -47.890 bonds (distance) P-C4' energy: -53.005 flat angles C4'-P-C4' energy: -60.190 flat angles P-C4'-P energy: -33.904 tors. eta vs tors. theta energy: -57.649 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -877.838379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.838379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.438379 (E_RNA) where: Base-Base interactions energy: -492.751 where: short stacking energy: -195.469 Base-Backbone interact. energy: -1.147 local terms energy: -252.539986 where: bonds (distance) C4'-P energy: -48.867 bonds (distance) P-C4' energy: -53.713 flat angles C4'-P-C4' energy: -59.188 flat angles P-C4'-P energy: -34.911 tors. eta vs tors. theta energy: -55.861 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -769.121792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.121792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.921792 (E_RNA) where: Base-Base interactions energy: -444.452 where: short stacking energy: -193.824 Base-Backbone interact. energy: -1.099 local terms energy: -190.371446 where: bonds (distance) C4'-P energy: -38.655 bonds (distance) P-C4' energy: -37.890 flat angles C4'-P-C4' energy: -45.159 flat angles P-C4'-P energy: -26.405 tors. eta vs tors. theta energy: -42.262 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -767.238031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.238031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.038031 (E_RNA) where: Base-Base interactions energy: -401.838 where: short stacking energy: -188.162 Base-Backbone interact. energy: 1.250 local terms energy: -233.450182 where: bonds (distance) C4'-P energy: -43.012 bonds (distance) P-C4' energy: -52.765 flat angles C4'-P-C4' energy: -55.605 flat angles P-C4'-P energy: -34.394 tors. eta vs tors. theta energy: -47.675 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -742.395680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.395680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.195680 (E_RNA) where: Base-Base interactions energy: -389.744 where: short stacking energy: -151.231 Base-Backbone interact. energy: -0.912 local terms energy: -218.540091 where: bonds (distance) C4'-P energy: -51.825 bonds (distance) P-C4' energy: -54.928 flat angles C4'-P-C4' energy: -47.093 flat angles P-C4'-P energy: -37.576 tors. eta vs tors. theta energy: -27.118 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -1057.833877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.833877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.833877 (E_RNA) where: Base-Base interactions energy: -630.634 where: short stacking energy: -248.484 Base-Backbone interact. energy: -0.540 local terms energy: -291.659492 where: bonds (distance) C4'-P energy: -55.071 bonds (distance) P-C4' energy: -56.457 flat angles C4'-P-C4' energy: -66.208 flat angles P-C4'-P energy: -42.293 tors. eta vs tors. theta energy: -71.630 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -1072.107478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.107478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.307478 (E_RNA) where: Base-Base interactions energy: -647.790 where: short stacking energy: -256.153 Base-Backbone interact. energy: -1.478 local terms energy: -286.040221 where: bonds (distance) C4'-P energy: -57.874 bonds (distance) P-C4' energy: -62.330 flat angles C4'-P-C4' energy: -56.394 flat angles P-C4'-P energy: -38.150 tors. eta vs tors. theta energy: -71.292 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -996.211622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.211622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.411622 (E_RNA) where: Base-Base interactions energy: -597.308 where: short stacking energy: -262.162 Base-Backbone interact. energy: 0.338 local terms energy: -262.441744 where: bonds (distance) C4'-P energy: -51.259 bonds (distance) P-C4' energy: -37.576 flat angles C4'-P-C4' energy: -64.489 flat angles P-C4'-P energy: -33.637 tors. eta vs tors. theta energy: -75.480 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -949.614771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.614771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.814771 (E_RNA) where: Base-Base interactions energy: -553.367 where: short stacking energy: -221.390 Base-Backbone interact. energy: -0.578 local terms energy: -258.870409 where: bonds (distance) C4'-P energy: -53.506 bonds (distance) P-C4' energy: -52.097 flat angles C4'-P-C4' energy: -52.736 flat angles P-C4'-P energy: -42.270 tors. eta vs tors. theta energy: -58.261 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -905.934883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.934883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.334883 (E_RNA) where: Base-Base interactions energy: -510.851 where: short stacking energy: -220.541 Base-Backbone interact. energy: 1.800 local terms energy: -267.283727 where: bonds (distance) C4'-P energy: -55.169 bonds (distance) P-C4' energy: -51.308 flat angles C4'-P-C4' energy: -56.334 flat angles P-C4'-P energy: -36.502 tors. eta vs tors. theta energy: -67.972 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -859.157668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.157668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.957668 (E_RNA) where: Base-Base interactions energy: -479.932 where: short stacking energy: -213.135 Base-Backbone interact. energy: 0.014 local terms energy: -246.039878 where: bonds (distance) C4'-P energy: -44.656 bonds (distance) P-C4' energy: -47.487 flat angles C4'-P-C4' energy: -62.203 flat angles P-C4'-P energy: -36.250 tors. eta vs tors. theta energy: -55.444 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -856.925004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.925004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.725004 (E_RNA) where: Base-Base interactions energy: -521.172 where: short stacking energy: -213.260 Base-Backbone interact. energy: -1.309 local terms energy: -201.243793 where: bonds (distance) C4'-P energy: -34.773 bonds (distance) P-C4' energy: -38.462 flat angles C4'-P-C4' energy: -52.839 flat angles P-C4'-P energy: -21.683 tors. eta vs tors. theta energy: -53.487 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -768.722729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.722729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.922729 (E_RNA) where: Base-Base interactions energy: -418.607 where: short stacking energy: -175.435 Base-Backbone interact. energy: -0.624 local terms energy: -212.691492 where: bonds (distance) C4'-P energy: -46.640 bonds (distance) P-C4' energy: -45.278 flat angles C4'-P-C4' energy: -57.288 flat angles P-C4'-P energy: -27.577 tors. eta vs tors. theta energy: -35.908 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -768.641350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.641350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.041350 (E_RNA) where: Base-Base interactions energy: -412.145 where: short stacking energy: -175.718 Base-Backbone interact. energy: -0.194 local terms energy: -226.702512 where: bonds (distance) C4'-P energy: -54.871 bonds (distance) P-C4' energy: -43.028 flat angles C4'-P-C4' energy: -48.433 flat angles P-C4'-P energy: -41.846 tors. eta vs tors. theta energy: -38.525 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -711.718618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.718618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.518618 (E_RNA) where: Base-Base interactions energy: -388.797 where: short stacking energy: -165.352 Base-Backbone interact. energy: -0.591 local terms energy: -189.130010 where: bonds (distance) C4'-P energy: -36.570 bonds (distance) P-C4' energy: -47.092 flat angles C4'-P-C4' energy: -41.341 flat angles P-C4'-P energy: -26.334 tors. eta vs tors. theta energy: -37.793 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -1088.583290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.583290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.383290 (E_RNA) where: Base-Base interactions energy: -658.505 where: short stacking energy: -263.556 Base-Backbone interact. energy: -0.612 local terms energy: -296.265618 where: bonds (distance) C4'-P energy: -60.419 bonds (distance) P-C4' energy: -54.457 flat angles C4'-P-C4' energy: -69.054 flat angles P-C4'-P energy: -41.218 tors. eta vs tors. theta energy: -71.117 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -1068.842351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.842351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.042351 (E_RNA) where: Base-Base interactions energy: -624.055 where: short stacking energy: -246.453 Base-Backbone interact. energy: -2.303 local terms energy: -305.683706 where: bonds (distance) C4'-P energy: -59.134 bonds (distance) P-C4' energy: -59.025 flat angles C4'-P-C4' energy: -62.221 flat angles P-C4'-P energy: -43.573 tors. eta vs tors. theta energy: -81.731 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -990.446240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.446240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.646240 (E_RNA) where: Base-Base interactions energy: -575.984 where: short stacking energy: -246.553 Base-Backbone interact. energy: -0.532 local terms energy: -277.130594 where: bonds (distance) C4'-P energy: -53.858 bonds (distance) P-C4' energy: -54.603 flat angles C4'-P-C4' energy: -56.054 flat angles P-C4'-P energy: -39.378 tors. eta vs tors. theta energy: -73.237 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -951.637042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.637042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.637042 (E_RNA) where: Base-Base interactions energy: -561.860 where: short stacking energy: -241.427 Base-Backbone interact. energy: 0.071 local terms energy: -254.847977 where: bonds (distance) C4'-P energy: -39.037 bonds (distance) P-C4' energy: -48.335 flat angles C4'-P-C4' energy: -56.906 flat angles P-C4'-P energy: -40.860 tors. eta vs tors. theta energy: -69.710 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -912.529226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.529226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.529226 (E_RNA) where: Base-Base interactions energy: -530.277 where: short stacking energy: -223.427 Base-Backbone interact. energy: 1.022 local terms energy: -248.274730 where: bonds (distance) C4'-P energy: -47.377 bonds (distance) P-C4' energy: -41.895 flat angles C4'-P-C4' energy: -61.243 flat angles P-C4'-P energy: -39.166 tors. eta vs tors. theta energy: -58.594 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -888.020618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.020618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.220618 (E_RNA) where: Base-Base interactions energy: -492.091 where: short stacking energy: -193.492 Base-Backbone interact. energy: -0.562 local terms energy: -258.567411 where: bonds (distance) C4'-P energy: -59.023 bonds (distance) P-C4' energy: -55.651 flat angles C4'-P-C4' energy: -58.228 flat angles P-C4'-P energy: -30.514 tors. eta vs tors. theta energy: -55.151 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -849.782575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.782575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.782575 (E_RNA) where: Base-Base interactions energy: -457.156 where: short stacking energy: -189.039 Base-Backbone interact. energy: 4.812 local terms energy: -262.438597 where: bonds (distance) C4'-P energy: -51.819 bonds (distance) P-C4' energy: -60.295 flat angles C4'-P-C4' energy: -55.185 flat angles P-C4'-P energy: -39.807 tors. eta vs tors. theta energy: -55.332 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -791.078256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.078256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.078256 (E_RNA) where: Base-Base interactions energy: -436.177 where: short stacking energy: -182.376 Base-Backbone interact. energy: -0.600 local terms energy: -219.300548 where: bonds (distance) C4'-P energy: -39.131 bonds (distance) P-C4' energy: -55.170 flat angles C4'-P-C4' energy: -44.609 flat angles P-C4'-P energy: -35.339 tors. eta vs tors. theta energy: -45.051 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -745.613512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.613512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.813512 (E_RNA) where: Base-Base interactions energy: -392.575 where: short stacking energy: -162.921 Base-Backbone interact. energy: -0.455 local terms energy: -224.783690 where: bonds (distance) C4'-P energy: -51.157 bonds (distance) P-C4' energy: -47.428 flat angles C4'-P-C4' energy: -54.888 flat angles P-C4'-P energy: -38.700 tors. eta vs tors. theta energy: -32.611 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -749.094279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.094279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.894279 (E_RNA) where: Base-Base interactions energy: -412.690 where: short stacking energy: -169.697 Base-Backbone interact. energy: 0.051 local terms energy: -203.255356 where: bonds (distance) C4'-P energy: -50.579 bonds (distance) P-C4' energy: -39.226 flat angles C4'-P-C4' energy: -46.025 flat angles P-C4'-P energy: -28.064 tors. eta vs tors. theta energy: -39.361 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -1077.258876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.258876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.458876 (E_RNA) where: Base-Base interactions energy: -658.184 where: short stacking energy: -256.044 Base-Backbone interact. energy: 0.501 local terms energy: -282.775553 where: bonds (distance) C4'-P energy: -56.259 bonds (distance) P-C4' energy: -50.200 flat angles C4'-P-C4' energy: -61.060 flat angles P-C4'-P energy: -44.348 tors. eta vs tors. theta energy: -70.909 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -1041.640711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.640711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.840711 (E_RNA) where: Base-Base interactions energy: -636.471 where: short stacking energy: -243.806 Base-Backbone interact. energy: 1.551 local terms energy: -269.920535 where: bonds (distance) C4'-P energy: -57.881 bonds (distance) P-C4' energy: -47.043 flat angles C4'-P-C4' energy: -56.374 flat angles P-C4'-P energy: -36.728 tors. eta vs tors. theta energy: -71.895 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -979.702165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.702165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.502165 (E_RNA) where: Base-Base interactions energy: -561.958 where: short stacking energy: -228.280 Base-Backbone interact. energy: -0.583 local terms energy: -283.961484 where: bonds (distance) C4'-P energy: -46.955 bonds (distance) P-C4' energy: -62.938 flat angles C4'-P-C4' energy: -59.625 flat angles P-C4'-P energy: -49.429 tors. eta vs tors. theta energy: -65.014 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -947.419325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.419325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.219325 (E_RNA) where: Base-Base interactions energy: -544.584 where: short stacking energy: -228.024 Base-Backbone interact. energy: -0.962 local terms energy: -268.673679 where: bonds (distance) C4'-P energy: -49.922 bonds (distance) P-C4' energy: -53.312 flat angles C4'-P-C4' energy: -59.631 flat angles P-C4'-P energy: -43.176 tors. eta vs tors. theta energy: -62.632 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -882.892454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.892454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.092454 (E_RNA) where: Base-Base interactions energy: -491.843 where: short stacking energy: -213.992 Base-Backbone interact. energy: -1.096 local terms energy: -253.153587 where: bonds (distance) C4'-P energy: -55.372 bonds (distance) P-C4' energy: -48.127 flat angles C4'-P-C4' energy: -63.679 flat angles P-C4'-P energy: -28.839 tors. eta vs tors. theta energy: -57.137 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -863.547923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.547923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.747923 (E_RNA) where: Base-Base interactions energy: -503.539 where: short stacking energy: -200.873 Base-Backbone interact. energy: -0.356 local terms energy: -222.853279 where: bonds (distance) C4'-P energy: -48.178 bonds (distance) P-C4' energy: -48.422 flat angles C4'-P-C4' energy: -47.351 flat angles P-C4'-P energy: -28.315 tors. eta vs tors. theta energy: -50.587 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -850.506172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.506172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.506172 (E_RNA) where: Base-Base interactions energy: -458.653 where: short stacking energy: -187.639 Base-Backbone interact. energy: -0.040 local terms energy: -256.814082 where: bonds (distance) C4'-P energy: -58.470 bonds (distance) P-C4' energy: -55.580 flat angles C4'-P-C4' energy: -54.015 flat angles P-C4'-P energy: -42.177 tors. eta vs tors. theta energy: -46.572 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -802.609688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.609688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.609688 (E_RNA) where: Base-Base interactions energy: -453.507 where: short stacking energy: -205.578 Base-Backbone interact. energy: -0.145 local terms energy: -213.957015 where: bonds (distance) C4'-P energy: -37.427 bonds (distance) P-C4' energy: -49.811 flat angles C4'-P-C4' energy: -48.643 flat angles P-C4'-P energy: -26.021 tors. eta vs tors. theta energy: -52.055 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -765.810999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.810999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.810999 (E_RNA) where: Base-Base interactions energy: -413.343 where: short stacking energy: -183.701 Base-Backbone interact. energy: 0.842 local terms energy: -218.309394 where: bonds (distance) C4'-P energy: -50.002 bonds (distance) P-C4' energy: -41.061 flat angles C4'-P-C4' energy: -50.310 flat angles P-C4'-P energy: -33.260 tors. eta vs tors. theta energy: -43.676 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -716.832120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.832120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.632120 (E_RNA) where: Base-Base interactions energy: -375.661 where: short stacking energy: -142.702 Base-Backbone interact. energy: -1.644 local terms energy: -206.326998 where: bonds (distance) C4'-P energy: -30.943 bonds (distance) P-C4' energy: -52.822 flat angles C4'-P-C4' energy: -56.106 flat angles P-C4'-P energy: -35.481 tors. eta vs tors. theta energy: -30.976 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -1094.526877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.526877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.726877 (E_RNA) where: Base-Base interactions energy: -657.530 where: short stacking energy: -250.986 Base-Backbone interact. energy: -1.810 local terms energy: -298.386331 where: bonds (distance) C4'-P energy: -62.071 bonds (distance) P-C4' energy: -59.753 flat angles C4'-P-C4' energy: -62.012 flat angles P-C4'-P energy: -42.508 tors. eta vs tors. theta energy: -72.043 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -1047.213525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.213525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.413525 (E_RNA) where: Base-Base interactions energy: -634.262 where: short stacking energy: -242.025 Base-Backbone interact. energy: -1.227 local terms energy: -274.924590 where: bonds (distance) C4'-P energy: -48.420 bonds (distance) P-C4' energy: -62.327 flat angles C4'-P-C4' energy: -61.526 flat angles P-C4'-P energy: -40.982 tors. eta vs tors. theta energy: -61.669 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -1004.911686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.911686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.911686 (E_RNA) where: Base-Base interactions energy: -594.105 where: short stacking energy: -251.990 Base-Backbone interact. energy: -0.443 local terms energy: -275.363482 where: bonds (distance) C4'-P energy: -46.876 bonds (distance) P-C4' energy: -48.581 flat angles C4'-P-C4' energy: -70.589 flat angles P-C4'-P energy: -41.115 tors. eta vs tors. theta energy: -68.202 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -931.790914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.790914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.990914 (E_RNA) where: Base-Base interactions energy: -536.495 where: short stacking energy: -238.154 Base-Backbone interact. energy: -0.373 local terms energy: -258.123151 where: bonds (distance) C4'-P energy: -43.831 bonds (distance) P-C4' energy: -52.964 flat angles C4'-P-C4' energy: -57.877 flat angles P-C4'-P energy: -39.995 tors. eta vs tors. theta energy: -63.455 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -878.358335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.358335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.958335 (E_RNA) where: Base-Base interactions energy: -501.192 where: short stacking energy: -219.257 Base-Backbone interact. energy: -0.428 local terms energy: -245.338254 where: bonds (distance) C4'-P energy: -48.439 bonds (distance) P-C4' energy: -58.605 flat angles C4'-P-C4' energy: -52.134 flat angles P-C4'-P energy: -30.250 tors. eta vs tors. theta energy: -55.911 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -882.310725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.310725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.510725 (E_RNA) where: Base-Base interactions energy: -508.243 where: short stacking energy: -194.384 Base-Backbone interact. energy: -1.332 local terms energy: -235.936116 where: bonds (distance) C4'-P energy: -49.463 bonds (distance) P-C4' energy: -45.630 flat angles C4'-P-C4' energy: -53.644 flat angles P-C4'-P energy: -35.680 tors. eta vs tors. theta energy: -51.519 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -866.627892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.627892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.827892 (E_RNA) where: Base-Base interactions energy: -477.079 where: short stacking energy: -213.569 Base-Backbone interact. energy: -1.546 local terms energy: -251.202690 where: bonds (distance) C4'-P energy: -58.343 bonds (distance) P-C4' energy: -52.998 flat angles C4'-P-C4' energy: -55.734 flat angles P-C4'-P energy: -32.501 tors. eta vs tors. theta energy: -51.627 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -766.385925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.385925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.985925 (E_RNA) where: Base-Base interactions energy: -420.311 where: short stacking energy: -163.866 Base-Backbone interact. energy: 0.528 local terms energy: -215.203096 where: bonds (distance) C4'-P energy: -51.188 bonds (distance) P-C4' energy: -55.072 flat angles C4'-P-C4' energy: -38.490 flat angles P-C4'-P energy: -36.325 tors. eta vs tors. theta energy: -34.128 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -753.833589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.833589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.033589 (E_RNA) where: Base-Base interactions energy: -412.580 where: short stacking energy: -170.730 Base-Backbone interact. energy: -2.163 local terms energy: -202.290796 where: bonds (distance) C4'-P energy: -42.573 bonds (distance) P-C4' energy: -48.315 flat angles C4'-P-C4' energy: -46.284 flat angles P-C4'-P energy: -30.916 tors. eta vs tors. theta energy: -34.202 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -717.546421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.546421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.346421 (E_RNA) where: Base-Base interactions energy: -394.803 where: short stacking energy: -167.568 Base-Backbone interact. energy: -1.070 local terms energy: -188.473397 where: bonds (distance) C4'-P energy: -42.187 bonds (distance) P-C4' energy: -43.128 flat angles C4'-P-C4' energy: -51.390 flat angles P-C4'-P energy: -26.447 tors. eta vs tors. theta energy: -25.322 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -1093.144406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.144406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.144406 (E_RNA) where: Base-Base interactions energy: -657.319 where: short stacking energy: -253.034 Base-Backbone interact. energy: -0.629 local terms energy: -300.196515 where: bonds (distance) C4'-P energy: -53.851 bonds (distance) P-C4' energy: -64.547 flat angles C4'-P-C4' energy: -60.785 flat angles P-C4'-P energy: -46.650 tors. eta vs tors. theta energy: -74.364 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -1051.672567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.672567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.672567 (E_RNA) where: Base-Base interactions energy: -633.421 where: short stacking energy: -253.974 Base-Backbone interact. energy: -0.866 local terms energy: -282.385897 where: bonds (distance) C4'-P energy: -54.496 bonds (distance) P-C4' energy: -59.341 flat angles C4'-P-C4' energy: -59.235 flat angles P-C4'-P energy: -33.402 tors. eta vs tors. theta energy: -75.912 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -991.702980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.702980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.502980 (E_RNA) where: Base-Base interactions energy: -559.812 where: short stacking energy: -246.284 Base-Backbone interact. energy: -1.656 local terms energy: -297.035050 where: bonds (distance) C4'-P energy: -57.570 bonds (distance) P-C4' energy: -64.351 flat angles C4'-P-C4' energy: -62.477 flat angles P-C4'-P energy: -41.706 tors. eta vs tors. theta energy: -70.932 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -904.409159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.409159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.409159 (E_RNA) where: Base-Base interactions energy: -513.850 where: short stacking energy: -195.921 Base-Backbone interact. energy: -0.102 local terms energy: -255.457040 where: bonds (distance) C4'-P energy: -49.877 bonds (distance) P-C4' energy: -56.527 flat angles C4'-P-C4' energy: -53.375 flat angles P-C4'-P energy: -37.099 tors. eta vs tors. theta energy: -58.579 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -904.363309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.363309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.363309 (E_RNA) where: Base-Base interactions energy: -508.294 where: short stacking energy: -206.331 Base-Backbone interact. energy: -1.952 local terms energy: -259.116426 where: bonds (distance) C4'-P energy: -52.900 bonds (distance) P-C4' energy: -50.537 flat angles C4'-P-C4' energy: -58.986 flat angles P-C4'-P energy: -32.880 tors. eta vs tors. theta energy: -63.813 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -876.332875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.332875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.932875 (E_RNA) where: Base-Base interactions energy: -497.582 where: short stacking energy: -221.658 Base-Backbone interact. energy: -0.631 local terms energy: -246.719664 where: bonds (distance) C4'-P energy: -49.909 bonds (distance) P-C4' energy: -53.862 flat angles C4'-P-C4' energy: -44.819 flat angles P-C4'-P energy: -42.136 tors. eta vs tors. theta energy: -55.994 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -889.982561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.982561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.982561 (E_RNA) where: Base-Base interactions energy: -504.217 where: short stacking energy: -222.995 Base-Backbone interact. energy: 0.163 local terms energy: -250.927976 where: bonds (distance) C4'-P energy: -54.476 bonds (distance) P-C4' energy: -49.372 flat angles C4'-P-C4' energy: -60.614 flat angles P-C4'-P energy: -25.642 tors. eta vs tors. theta energy: -60.825 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -801.231871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.231871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.231871 (E_RNA) where: Base-Base interactions energy: -427.177 where: short stacking energy: -185.320 Base-Backbone interact. energy: 0.845 local terms energy: -239.900129 where: bonds (distance) C4'-P energy: -50.553 bonds (distance) P-C4' energy: -47.002 flat angles C4'-P-C4' energy: -49.543 flat angles P-C4'-P energy: -40.146 tors. eta vs tors. theta energy: -52.655 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -773.458566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.458566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.858566 (E_RNA) where: Base-Base interactions energy: -422.131 where: short stacking energy: -183.618 Base-Backbone interact. energy: 0.509 local terms energy: -222.235887 where: bonds (distance) C4'-P energy: -42.046 bonds (distance) P-C4' energy: -54.008 flat angles C4'-P-C4' energy: -45.423 flat angles P-C4'-P energy: -29.605 tors. eta vs tors. theta energy: -51.155 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -737.526013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.526013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.126013 (E_RNA) where: Base-Base interactions energy: -404.888 where: short stacking energy: -158.070 Base-Backbone interact. energy: -0.731 local terms energy: -200.506262 where: bonds (distance) C4'-P energy: -49.625 bonds (distance) P-C4' energy: -38.851 flat angles C4'-P-C4' energy: -41.088 flat angles P-C4'-P energy: -38.642 tors. eta vs tors. theta energy: -32.299 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -1080.781071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.781071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.581071 (E_RNA) where: Base-Base interactions energy: -649.894 where: short stacking energy: -257.915 Base-Backbone interact. energy: -2.966 local terms energy: -294.720716 where: bonds (distance) C4'-P energy: -51.517 bonds (distance) P-C4' energy: -62.521 flat angles C4'-P-C4' energy: -58.570 flat angles P-C4'-P energy: -49.695 tors. eta vs tors. theta energy: -72.418 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -1050.576066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.576066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.776066 (E_RNA) where: Base-Base interactions energy: -619.594 where: short stacking energy: -249.808 Base-Backbone interact. energy: 0.331 local terms energy: -294.513119 where: bonds (distance) C4'-P energy: -49.940 bonds (distance) P-C4' energy: -53.186 flat angles C4'-P-C4' energy: -68.989 flat angles P-C4'-P energy: -46.717 tors. eta vs tors. theta energy: -75.681 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -975.389639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.389639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.389639 (E_RNA) where: Base-Base interactions energy: -573.779 where: short stacking energy: -234.828 Base-Backbone interact. energy: -1.648 local terms energy: -264.963150 where: bonds (distance) C4'-P energy: -48.455 bonds (distance) P-C4' energy: -54.785 flat angles C4'-P-C4' energy: -48.386 flat angles P-C4'-P energy: -41.359 tors. eta vs tors. theta energy: -71.978 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -926.534158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.534158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.734158 (E_RNA) where: Base-Base interactions energy: -529.040 where: short stacking energy: -218.599 Base-Backbone interact. energy: -0.807 local terms energy: -259.886972 where: bonds (distance) C4'-P energy: -63.771 bonds (distance) P-C4' energy: -52.379 flat angles C4'-P-C4' energy: -53.932 flat angles P-C4'-P energy: -31.442 tors. eta vs tors. theta energy: -58.362 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -889.061266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.061266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.061266 (E_RNA) where: Base-Base interactions energy: -500.486 where: short stacking energy: -221.715 Base-Backbone interact. energy: -0.324 local terms energy: -253.250964 where: bonds (distance) C4'-P energy: -48.497 bonds (distance) P-C4' energy: -42.980 flat angles C4'-P-C4' energy: -59.053 flat angles P-C4'-P energy: -40.708 tors. eta vs tors. theta energy: -62.013 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -883.789374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.789374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.789374 (E_RNA) where: Base-Base interactions energy: -510.127 where: short stacking energy: -216.910 Base-Backbone interact. energy: -1.675 local terms energy: -236.987878 where: bonds (distance) C4'-P energy: -47.342 bonds (distance) P-C4' energy: -45.661 flat angles C4'-P-C4' energy: -52.539 flat angles P-C4'-P energy: -31.658 tors. eta vs tors. theta energy: -59.788 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -829.037963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.037963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.037963 (E_RNA) where: Base-Base interactions energy: -449.602 where: short stacking energy: -184.057 Base-Backbone interact. energy: -1.562 local terms energy: -242.873376 where: bonds (distance) C4'-P energy: -46.463 bonds (distance) P-C4' energy: -58.261 flat angles C4'-P-C4' energy: -57.204 flat angles P-C4'-P energy: -35.436 tors. eta vs tors. theta energy: -45.510 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -807.446196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.446196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.046196 (E_RNA) where: Base-Base interactions energy: -442.073 where: short stacking energy: -193.450 Base-Backbone interact. energy: -1.541 local terms energy: -241.432111 where: bonds (distance) C4'-P energy: -43.436 bonds (distance) P-C4' energy: -50.369 flat angles C4'-P-C4' energy: -56.335 flat angles P-C4'-P energy: -33.817 tors. eta vs tors. theta energy: -57.475 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: 9, replica: 3 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -758.021827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.021827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.621827 (E_RNA) where: Base-Base interactions energy: -398.148 where: short stacking energy: -181.898 Base-Backbone interact. energy: 0.178 local terms energy: -228.651645 where: bonds (distance) C4'-P energy: -41.650 bonds (distance) P-C4' energy: -45.008 flat angles C4'-P-C4' energy: -55.423 flat angles P-C4'-P energy: -34.572 tors. eta vs tors. theta energy: -51.998 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -739.592751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.592751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.192751 (E_RNA) where: Base-Base interactions energy: -397.836 where: short stacking energy: -158.803 Base-Backbone interact. energy: 1.297 local terms energy: -211.654148 where: bonds (distance) C4'-P energy: -53.864 bonds (distance) P-C4' energy: -49.309 flat angles C4'-P-C4' energy: -44.849 flat angles P-C4'-P energy: -31.773 tors. eta vs tors. theta energy: -31.859 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -1096.395084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.395084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.795084 (E_RNA) where: Base-Base interactions energy: -659.663 where: short stacking energy: -267.532 Base-Backbone interact. energy: -2.635 local terms energy: -304.497644 where: bonds (distance) C4'-P energy: -51.238 bonds (distance) P-C4' energy: -59.399 flat angles C4'-P-C4' energy: -65.671 flat angles P-C4'-P energy: -50.206 tors. eta vs tors. theta energy: -77.985 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -1037.280684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.280684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.480684 (E_RNA) where: Base-Base interactions energy: -611.203 where: short stacking energy: -251.699 Base-Backbone interact. energy: -1.123 local terms energy: -288.154719 where: bonds (distance) C4'-P energy: -57.999 bonds (distance) P-C4' energy: -56.959 flat angles C4'-P-C4' energy: -58.455 flat angles P-C4'-P energy: -43.121 tors. eta vs tors. theta energy: -71.621 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -979.629400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.629400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.429400 (E_RNA) where: Base-Base interactions energy: -556.793 where: short stacking energy: -244.392 Base-Backbone interact. energy: 0.995 local terms energy: -290.631749 where: bonds (distance) C4'-P energy: -61.642 bonds (distance) P-C4' energy: -55.478 flat angles C4'-P-C4' energy: -59.214 flat angles P-C4'-P energy: -39.972 tors. eta vs tors. theta energy: -74.326 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -951.936957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.936957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.936957 (E_RNA) where: Base-Base interactions energy: -544.420 where: short stacking energy: -228.743 Base-Backbone interact. energy: -0.303 local terms energy: -272.214289 where: bonds (distance) C4'-P energy: -48.103 bonds (distance) P-C4' energy: -59.716 flat angles C4'-P-C4' energy: -49.855 flat angles P-C4'-P energy: -38.537 tors. eta vs tors. theta energy: -76.004 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -907.783616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.783616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.383616 (E_RNA) where: Base-Base interactions energy: -525.462 where: short stacking energy: -235.675 Base-Backbone interact. energy: 2.827 local terms energy: -253.748586 where: bonds (distance) C4'-P energy: -48.271 bonds (distance) P-C4' energy: -49.384 flat angles C4'-P-C4' energy: -63.899 flat angles P-C4'-P energy: -23.829 tors. eta vs tors. theta energy: -68.365 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -904.614482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.614482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.414482 (E_RNA) where: Base-Base interactions energy: -511.311 where: short stacking energy: -202.348 Base-Backbone interact. energy: 0.150 local terms energy: -260.253462 where: bonds (distance) C4'-P energy: -55.771 bonds (distance) P-C4' energy: -47.500 flat angles C4'-P-C4' energy: -60.895 flat angles P-C4'-P energy: -40.072 tors. eta vs tors. theta energy: -56.015 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -821.475254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.475254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.475254 (E_RNA) where: Base-Base interactions energy: -468.426 where: short stacking energy: -195.012 Base-Backbone interact. energy: -1.022 local terms energy: -217.026463 where: bonds (distance) C4'-P energy: -41.849 bonds (distance) P-C4' energy: -57.535 flat angles C4'-P-C4' energy: -50.905 flat angles P-C4'-P energy: -21.869 tors. eta vs tors. theta energy: -44.870 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -744.360345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.360345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.360345 (E_RNA) where: Base-Base interactions energy: -404.326 where: short stacking energy: -176.107 Base-Backbone interact. energy: -0.708 local terms energy: -204.326922 where: bonds (distance) C4'-P energy: -40.785 bonds (distance) P-C4' energy: -52.511 flat angles C4'-P-C4' energy: -57.024 flat angles P-C4'-P energy: -20.683 tors. eta vs tors. theta energy: -33.324 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -734.224589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.224589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.424589 (E_RNA) where: Base-Base interactions energy: -378.097 where: short stacking energy: -159.192 Base-Backbone interact. energy: 0.150 local terms energy: -219.477500 where: bonds (distance) C4'-P energy: -56.276 bonds (distance) P-C4' energy: -61.794 flat angles C4'-P-C4' energy: -46.143 flat angles P-C4'-P energy: -17.477 tors. eta vs tors. theta energy: -37.789 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -743.685108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.685108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.485108 (E_RNA) where: Base-Base interactions energy: -405.233 where: short stacking energy: -157.130 Base-Backbone interact. energy: -2.081 local terms energy: -203.171480 where: bonds (distance) C4'-P energy: -45.043 bonds (distance) P-C4' energy: -49.069 flat angles C4'-P-C4' energy: -40.152 flat angles P-C4'-P energy: -34.888 tors. eta vs tors. theta energy: -34.020 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -1082.540941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.540941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.740941 (E_RNA) where: Base-Base interactions energy: -648.249 where: short stacking energy: -267.535 Base-Backbone interact. energy: -2.754 local terms energy: -294.738848 where: bonds (distance) C4'-P energy: -54.710 bonds (distance) P-C4' energy: -61.273 flat angles C4'-P-C4' energy: -53.165 flat angles P-C4'-P energy: -48.125 tors. eta vs tors. theta energy: -77.465 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -1025.480921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.480921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.080921 (E_RNA) where: Base-Base interactions energy: -609.165 where: short stacking energy: -256.582 Base-Backbone interact. energy: -0.256 local terms energy: -284.660622 where: bonds (distance) C4'-P energy: -56.049 bonds (distance) P-C4' energy: -59.463 flat angles C4'-P-C4' energy: -49.288 flat angles P-C4'-P energy: -43.738 tors. eta vs tors. theta energy: -76.122 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -983.454569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.454569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.454569 (E_RNA) where: Base-Base interactions energy: -569.196 where: short stacking energy: -241.957 Base-Backbone interact. energy: -0.629 local terms energy: -278.628743 where: bonds (distance) C4'-P energy: -45.105 bonds (distance) P-C4' energy: -61.117 flat angles C4'-P-C4' energy: -61.238 flat angles P-C4'-P energy: -39.417 tors. eta vs tors. theta energy: -71.753 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -976.113942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.113942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.313942 (E_RNA) where: Base-Base interactions energy: -566.876 where: short stacking energy: -233.555 Base-Backbone interact. energy: -1.407 local terms energy: -271.030847 where: bonds (distance) C4'-P energy: -59.197 bonds (distance) P-C4' energy: -53.969 flat angles C4'-P-C4' energy: -46.523 flat angles P-C4'-P energy: -39.995 tors. eta vs tors. theta energy: -71.348 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -912.725949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.725949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.725949 (E_RNA) where: Base-Base interactions energy: -509.289 where: short stacking energy: -217.426 Base-Backbone interact. energy: 0.238 local terms energy: -268.674364 where: bonds (distance) C4'-P energy: -56.640 bonds (distance) P-C4' energy: -55.646 flat angles C4'-P-C4' energy: -55.485 flat angles P-C4'-P energy: -38.916 tors. eta vs tors. theta energy: -61.987 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -880.437453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.437453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.237453 (E_RNA) where: Base-Base interactions energy: -494.868 where: short stacking energy: -227.154 Base-Backbone interact. energy: -0.099 local terms energy: -252.270349 where: bonds (distance) C4'-P energy: -54.971 bonds (distance) P-C4' energy: -46.106 flat angles C4'-P-C4' energy: -56.372 flat angles P-C4'-P energy: -32.048 tors. eta vs tors. theta energy: -62.773 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -815.877164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.877164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.677164 (E_RNA) where: Base-Base interactions energy: -452.575 where: short stacking energy: -202.868 Base-Backbone interact. energy: -0.545 local terms energy: -229.557423 where: bonds (distance) C4'-P energy: -39.243 bonds (distance) P-C4' energy: -56.693 flat angles C4'-P-C4' energy: -59.168 flat angles P-C4'-P energy: -27.396 tors. eta vs tors. theta energy: -47.057 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -768.861429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.861429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.261429 (E_RNA) where: Base-Base interactions energy: -420.991 where: short stacking energy: -177.405 Base-Backbone interact. energy: -1.421 local terms energy: -216.849634 where: bonds (distance) C4'-P energy: -40.771 bonds (distance) P-C4' energy: -52.390 flat angles C4'-P-C4' energy: -49.841 flat angles P-C4'-P energy: -20.465 tors. eta vs tors. theta energy: -53.383 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -766.161711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.161711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.961711 (E_RNA) where: Base-Base interactions energy: -424.879 where: short stacking energy: -180.410 Base-Backbone interact. energy: 0.599 local terms energy: -208.681958 where: bonds (distance) C4'-P energy: -39.610 bonds (distance) P-C4' energy: -38.967 flat angles C4'-P-C4' energy: -53.361 flat angles P-C4'-P energy: -34.697 tors. eta vs tors. theta energy: -42.048 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -743.867587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.867587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.867587 (E_RNA) where: Base-Base interactions energy: -406.623 where: short stacking energy: -177.467 Base-Backbone interact. energy: -1.436 local terms energy: -200.808536 where: bonds (distance) C4'-P energy: -51.985 bonds (distance) P-C4' energy: -36.491 flat angles C4'-P-C4' energy: -44.755 flat angles P-C4'-P energy: -27.386 tors. eta vs tors. theta energy: -40.191 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -1069.740630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.740630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.940630 (E_RNA) where: Base-Base interactions energy: -654.640 where: short stacking energy: -264.551 Base-Backbone interact. energy: -1.696 local terms energy: -276.604168 where: bonds (distance) C4'-P energy: -54.219 bonds (distance) P-C4' energy: -54.886 flat angles C4'-P-C4' energy: -52.771 flat angles P-C4'-P energy: -39.237 tors. eta vs tors. theta energy: -75.491 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -1051.900677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.900677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.900677 (E_RNA) where: Base-Base interactions energy: -630.171 where: short stacking energy: -277.348 Base-Backbone interact. energy: -2.168 local terms energy: -284.561364 where: bonds (distance) C4'-P energy: -45.334 bonds (distance) P-C4' energy: -55.321 flat angles C4'-P-C4' energy: -63.415 flat angles P-C4'-P energy: -44.043 tors. eta vs tors. theta energy: -76.449 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -1016.405047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.405047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.605047 (E_RNA) where: Base-Base interactions energy: -598.604 where: short stacking energy: -262.930 Base-Backbone interact. energy: -0.520 local terms energy: -280.481453 where: bonds (distance) C4'-P energy: -49.103 bonds (distance) P-C4' energy: -53.279 flat angles C4'-P-C4' energy: -64.739 flat angles P-C4'-P energy: -44.855 tors. eta vs tors. theta energy: -68.505 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -971.321159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.321159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.521159 (E_RNA) where: Base-Base interactions energy: -580.365 where: short stacking energy: -247.845 Base-Backbone interact. energy: -0.809 local terms energy: -253.347123 where: bonds (distance) C4'-P energy: -49.878 bonds (distance) P-C4' energy: -43.414 flat angles C4'-P-C4' energy: -58.223 flat angles P-C4'-P energy: -26.893 tors. eta vs tors. theta energy: -74.940 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -915.407169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.407169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.607169 (E_RNA) where: Base-Base interactions energy: -521.369 where: short stacking energy: -238.575 Base-Backbone interact. energy: -0.514 local terms energy: -256.724133 where: bonds (distance) C4'-P energy: -46.703 bonds (distance) P-C4' energy: -53.758 flat angles C4'-P-C4' energy: -54.218 flat angles P-C4'-P energy: -37.299 tors. eta vs tors. theta energy: -64.747 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -847.381470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.381470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.381470 (E_RNA) where: Base-Base interactions energy: -476.065 where: short stacking energy: -194.868 Base-Backbone interact. energy: -1.270 local terms energy: -235.045641 where: bonds (distance) C4'-P energy: -44.724 bonds (distance) P-C4' energy: -47.091 flat angles C4'-P-C4' energy: -55.680 flat angles P-C4'-P energy: -39.995 tors. eta vs tors. theta energy: -47.556 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -807.378775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.378775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.578775 (E_RNA) where: Base-Base interactions energy: -434.416 where: short stacking energy: -196.708 Base-Backbone interact. energy: -0.958 local terms energy: -235.204616 where: bonds (distance) C4'-P energy: -46.894 bonds (distance) P-C4' energy: -50.443 flat angles C4'-P-C4' energy: -59.542 flat angles P-C4'-P energy: -32.212 tors. eta vs tors. theta energy: -46.115 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -796.113827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.113827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.113827 (E_RNA) where: Base-Base interactions energy: -429.514 where: short stacking energy: -193.955 Base-Backbone interact. energy: -0.922 local terms energy: -230.677249 where: bonds (distance) C4'-P energy: -41.343 bonds (distance) P-C4' energy: -46.032 flat angles C4'-P-C4' energy: -56.126 flat angles P-C4'-P energy: -30.292 tors. eta vs tors. theta energy: -56.884 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -722.471670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.471670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.271670 (E_RNA) where: Base-Base interactions energy: -390.565 where: short stacking energy: -159.755 Base-Backbone interact. energy: 1.187 local terms energy: -199.894184 where: bonds (distance) C4'-P energy: -48.567 bonds (distance) P-C4' energy: -32.362 flat angles C4'-P-C4' energy: -52.563 flat angles P-C4'-P energy: -33.193 tors. eta vs tors. theta energy: -33.209 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -740.352446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.352446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.352446 (E_RNA) where: Base-Base interactions energy: -400.040 where: short stacking energy: -177.316 Base-Backbone interact. energy: -0.196 local terms energy: -205.116403 where: bonds (distance) C4'-P energy: -51.677 bonds (distance) P-C4' energy: -46.494 flat angles C4'-P-C4' energy: -39.109 flat angles P-C4'-P energy: -25.681 tors. eta vs tors. theta energy: -42.155 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -1094.023363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.023363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.223363 (E_RNA) where: Base-Base interactions energy: -666.680 where: short stacking energy: -263.748 Base-Backbone interact. energy: -0.739 local terms energy: -289.805172 where: bonds (distance) C4'-P energy: -53.372 bonds (distance) P-C4' energy: -50.479 flat angles C4'-P-C4' energy: -69.650 flat angles P-C4'-P energy: -46.588 tors. eta vs tors. theta energy: -69.716 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -1024.406219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.406219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.606219 (E_RNA) where: Base-Base interactions energy: -604.488 where: short stacking energy: -243.869 Base-Backbone interact. energy: 0.738 local terms energy: -283.856485 where: bonds (distance) C4'-P energy: -55.704 bonds (distance) P-C4' energy: -62.493 flat angles C4'-P-C4' energy: -63.624 flat angles P-C4'-P energy: -34.470 tors. eta vs tors. theta energy: -67.566 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -997.213559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.213559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.213559 (E_RNA) where: Base-Base interactions energy: -576.357 where: short stacking energy: -258.032 Base-Backbone interact. energy: -1.168 local terms energy: -284.688303 where: bonds (distance) C4'-P energy: -57.063 bonds (distance) P-C4' energy: -52.251 flat angles C4'-P-C4' energy: -66.283 flat angles P-C4'-P energy: -45.639 tors. eta vs tors. theta energy: -63.452 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -966.088957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.088957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.288957 (E_RNA) where: Base-Base interactions energy: -577.031 where: short stacking energy: -243.792 Base-Backbone interact. energy: 0.121 local terms energy: -252.378810 where: bonds (distance) C4'-P energy: -50.673 bonds (distance) P-C4' energy: -49.648 flat angles C4'-P-C4' energy: -55.138 flat angles P-C4'-P energy: -33.468 tors. eta vs tors. theta energy: -63.451 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -902.321184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.321184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.921184 (E_RNA) where: Base-Base interactions energy: -510.192 where: short stacking energy: -237.154 Base-Backbone interact. energy: 0.051 local terms energy: -260.780131 where: bonds (distance) C4'-P energy: -50.031 bonds (distance) P-C4' energy: -47.548 flat angles C4'-P-C4' energy: -57.449 flat angles P-C4'-P energy: -39.182 tors. eta vs tors. theta energy: -66.569 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -803.254954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.254954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.454954 (E_RNA) where: Base-Base interactions energy: -466.486 where: short stacking energy: -187.294 Base-Backbone interact. energy: -0.555 local terms energy: -208.413820 where: bonds (distance) C4'-P energy: -39.092 bonds (distance) P-C4' energy: -50.271 flat angles C4'-P-C4' energy: -43.533 flat angles P-C4'-P energy: -34.360 tors. eta vs tors. theta energy: -41.159 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -839.532607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.532607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.332607 (E_RNA) where: Base-Base interactions energy: -472.320 where: short stacking energy: -199.237 Base-Backbone interact. energy: -0.254 local terms energy: -233.758386 where: bonds (distance) C4'-P energy: -48.178 bonds (distance) P-C4' energy: -49.877 flat angles C4'-P-C4' energy: -42.111 flat angles P-C4'-P energy: -33.753 tors. eta vs tors. theta energy: -59.840 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -765.621824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.621824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.021824 (E_RNA) where: Base-Base interactions energy: -444.913 where: short stacking energy: -182.014 Base-Backbone interact. energy: -1.051 local terms energy: -190.057494 where: bonds (distance) C4'-P energy: -38.403 bonds (distance) P-C4' energy: -42.257 flat angles C4'-P-C4' energy: -38.761 flat angles P-C4'-P energy: -33.263 tors. eta vs tors. theta energy: -37.373 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -773.450259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.450259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.650259 (E_RNA) where: Base-Base interactions energy: -428.507 where: short stacking energy: -180.696 Base-Backbone interact. energy: 1.771 local terms energy: -209.914137 where: bonds (distance) C4'-P energy: -39.214 bonds (distance) P-C4' energy: -45.733 flat angles C4'-P-C4' energy: -50.626 flat angles P-C4'-P energy: -28.904 tors. eta vs tors. theta energy: -45.436 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -754.151531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.151531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.151531 (E_RNA) where: Base-Base interactions energy: -430.733 where: short stacking energy: -160.964 Base-Backbone interact. energy: -1.026 local terms energy: -187.392848 where: bonds (distance) C4'-P energy: -49.956 bonds (distance) P-C4' energy: -45.658 flat angles C4'-P-C4' energy: -36.786 flat angles P-C4'-P energy: -22.205 tors. eta vs tors. theta energy: -32.788 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -1090.188814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.188814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.188814 (E_RNA) where: Base-Base interactions energy: -660.239 where: short stacking energy: -269.282 Base-Backbone interact. energy: -0.988 local terms energy: -293.961461 where: bonds (distance) C4'-P energy: -52.721 bonds (distance) P-C4' energy: -60.475 flat angles C4'-P-C4' energy: -60.901 flat angles P-C4'-P energy: -46.097 tors. eta vs tors. theta energy: -73.767 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -1017.030164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.030164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.030164 (E_RNA) where: Base-Base interactions energy: -585.486 where: short stacking energy: -256.221 Base-Backbone interact. energy: -0.997 local terms energy: -295.547904 where: bonds (distance) C4'-P energy: -58.490 bonds (distance) P-C4' energy: -60.589 flat angles C4'-P-C4' energy: -66.550 flat angles P-C4'-P energy: -37.022 tors. eta vs tors. theta energy: -72.897 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -1018.273959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.273959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.473959 (E_RNA) where: Base-Base interactions energy: -604.701 where: short stacking energy: -250.822 Base-Backbone interact. energy: 0.302 local terms energy: -277.075458 where: bonds (distance) C4'-P energy: -44.630 bonds (distance) P-C4' energy: -61.818 flat angles C4'-P-C4' energy: -56.834 flat angles P-C4'-P energy: -41.951 tors. eta vs tors. theta energy: -71.843 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -1001.941128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.941128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.741128 (E_RNA) where: Base-Base interactions energy: -603.087 where: short stacking energy: -239.383 Base-Backbone interact. energy: 0.155 local terms energy: -265.809109 where: bonds (distance) C4'-P energy: -46.633 bonds (distance) P-C4' energy: -50.712 flat angles C4'-P-C4' energy: -57.047 flat angles P-C4'-P energy: -40.864 tors. eta vs tors. theta energy: -70.553 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -918.698771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.698771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.698771 (E_RNA) where: Base-Base interactions energy: -530.014 where: short stacking energy: -224.075 Base-Backbone interact. energy: -1.351 local terms energy: -252.333602 where: bonds (distance) C4'-P energy: -46.820 bonds (distance) P-C4' energy: -47.002 flat angles C4'-P-C4' energy: -51.686 flat angles P-C4'-P energy: -43.533 tors. eta vs tors. theta energy: -63.292 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -899.183807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.183807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.183807 (E_RNA) where: Base-Base interactions energy: -513.831 where: short stacking energy: -216.151 Base-Backbone interact. energy: 0.217 local terms energy: -250.570115 where: bonds (distance) C4'-P energy: -38.605 bonds (distance) P-C4' energy: -52.593 flat angles C4'-P-C4' energy: -56.628 flat angles P-C4'-P energy: -34.504 tors. eta vs tors. theta energy: -68.241 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -789.759950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.759950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.559950 (E_RNA) where: Base-Base interactions energy: -425.750 where: short stacking energy: -177.268 Base-Backbone interact. energy: -0.637 local terms energy: -230.173435 where: bonds (distance) C4'-P energy: -58.065 bonds (distance) P-C4' energy: -44.650 flat angles C4'-P-C4' energy: -50.207 flat angles P-C4'-P energy: -25.510 tors. eta vs tors. theta energy: -51.741 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -808.885011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.885011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.085011 (E_RNA) where: Base-Base interactions energy: -459.639 where: short stacking energy: -197.070 Base-Backbone interact. energy: 0.164 local terms energy: -212.609998 where: bonds (distance) C4'-P energy: -38.583 bonds (distance) P-C4' energy: -46.841 flat angles C4'-P-C4' energy: -46.928 flat angles P-C4'-P energy: -30.313 tors. eta vs tors. theta energy: -49.945 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -770.497494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.497494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.697494 (E_RNA) where: Base-Base interactions energy: -419.315 where: short stacking energy: -177.289 Base-Backbone interact. energy: -0.891 local terms energy: -213.492174 where: bonds (distance) C4'-P energy: -42.065 bonds (distance) P-C4' energy: -42.290 flat angles C4'-P-C4' energy: -55.817 flat angles P-C4'-P energy: -27.232 tors. eta vs tors. theta energy: -46.088 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -734.855803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.855803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.655803 (E_RNA) where: Base-Base interactions energy: -409.929 where: short stacking energy: -163.613 Base-Backbone interact. energy: 0.077 local terms energy: -191.803553 where: bonds (distance) C4'-P energy: -44.139 bonds (distance) P-C4' energy: -34.160 flat angles C4'-P-C4' energy: -43.897 flat angles P-C4'-P energy: -30.720 tors. eta vs tors. theta energy: -38.887 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -1069.776565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.776565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.976565 (E_RNA) where: Base-Base interactions energy: -644.181 where: short stacking energy: -261.127 Base-Backbone interact. energy: -1.903 local terms energy: -286.892267 where: bonds (distance) C4'-P energy: -44.029 bonds (distance) P-C4' energy: -58.966 flat angles C4'-P-C4' energy: -64.118 flat angles P-C4'-P energy: -45.226 tors. eta vs tors. theta energy: -74.553 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -1008.056340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.056340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.256340 (E_RNA) where: Base-Base interactions energy: -583.682 where: short stacking energy: -267.562 Base-Backbone interact. energy: -0.811 local terms energy: -286.762999 where: bonds (distance) C4'-P energy: -56.626 bonds (distance) P-C4' energy: -57.035 flat angles C4'-P-C4' energy: -65.919 flat angles P-C4'-P energy: -34.148 tors. eta vs tors. theta energy: -73.035 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -1003.279754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.279754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.079754 (E_RNA) where: Base-Base interactions energy: -608.067 where: short stacking energy: -229.730 Base-Backbone interact. energy: -1.207 local terms energy: -260.806077 where: bonds (distance) C4'-P energy: -44.525 bonds (distance) P-C4' energy: -55.776 flat angles C4'-P-C4' energy: -48.856 flat angles P-C4'-P energy: -40.977 tors. eta vs tors. theta energy: -70.671 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -984.130230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.130230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.130230 (E_RNA) where: Base-Base interactions energy: -577.739 where: short stacking energy: -238.618 Base-Backbone interact. energy: -0.699 local terms energy: -270.692226 where: bonds (distance) C4'-P energy: -57.954 bonds (distance) P-C4' energy: -49.159 flat angles C4'-P-C4' energy: -59.322 flat angles P-C4'-P energy: -39.542 tors. eta vs tors. theta energy: -64.716 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -899.681151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.681151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.481151 (E_RNA) where: Base-Base interactions energy: -500.394 where: short stacking energy: -212.505 Base-Backbone interact. energy: -1.642 local terms energy: -264.445105 where: bonds (distance) C4'-P energy: -50.611 bonds (distance) P-C4' energy: -51.286 flat angles C4'-P-C4' energy: -61.295 flat angles P-C4'-P energy: -44.677 tors. eta vs tors. theta energy: -56.576 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -846.951224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.951224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.551224 (E_RNA) where: Base-Base interactions energy: -475.049 where: short stacking energy: -202.605 Base-Backbone interact. energy: -2.057 local terms energy: -238.444963 where: bonds (distance) C4'-P energy: -51.271 bonds (distance) P-C4' energy: -46.795 flat angles C4'-P-C4' energy: -54.343 flat angles P-C4'-P energy: -36.074 tors. eta vs tors. theta energy: -49.962 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -785.772265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.772265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.972265 (E_RNA) where: Base-Base interactions energy: -425.121 where: short stacking energy: -173.517 Base-Backbone interact. energy: 1.377 local terms energy: -225.227562 where: bonds (distance) C4'-P energy: -50.909 bonds (distance) P-C4' energy: -49.094 flat angles C4'-P-C4' energy: -49.562 flat angles P-C4'-P energy: -29.670 tors. eta vs tors. theta energy: -45.993 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -791.937573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.937573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.537573 (E_RNA) where: Base-Base interactions energy: -431.498 where: short stacking energy: -182.578 Base-Backbone interact. energy: 2.143 local terms energy: -231.182277 where: bonds (distance) C4'-P energy: -54.491 bonds (distance) P-C4' energy: -46.132 flat angles C4'-P-C4' energy: -56.501 flat angles P-C4'-P energy: -28.288 tors. eta vs tors. theta energy: -45.770 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -769.276735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.276735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.276735 (E_RNA) where: Base-Base interactions energy: -401.070 where: short stacking energy: -167.179 Base-Backbone interact. energy: -0.914 local terms energy: -232.293403 where: bonds (distance) C4'-P energy: -51.917 bonds (distance) P-C4' energy: -54.766 flat angles C4'-P-C4' energy: -47.486 flat angles P-C4'-P energy: -42.010 tors. eta vs tors. theta energy: -36.115 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -753.070373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.070373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.670373 (E_RNA) where: Base-Base interactions energy: -403.135 where: short stacking energy: -169.920 Base-Backbone interact. energy: 2.902 local terms energy: -221.437459 where: bonds (distance) C4'-P energy: -47.176 bonds (distance) P-C4' energy: -45.720 flat angles C4'-P-C4' energy: -49.983 flat angles P-C4'-P energy: -34.489 tors. eta vs tors. theta energy: -44.069 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -1058.821672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.821672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.621672 (E_RNA) where: Base-Base interactions energy: -642.063 where: short stacking energy: -238.156 Base-Backbone interact. energy: -1.922 local terms energy: -281.636758 where: bonds (distance) C4'-P energy: -55.736 bonds (distance) P-C4' energy: -63.961 flat angles C4'-P-C4' energy: -56.700 flat angles P-C4'-P energy: -34.815 tors. eta vs tors. theta energy: -70.424 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -1034.625138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.625138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.625138 (E_RNA) where: Base-Base interactions energy: -617.020 where: short stacking energy: -236.404 Base-Backbone interact. energy: -1.486 local terms energy: -281.118929 where: bonds (distance) C4'-P energy: -48.747 bonds (distance) P-C4' energy: -57.742 flat angles C4'-P-C4' energy: -66.147 flat angles P-C4'-P energy: -36.578 tors. eta vs tors. theta energy: -71.905 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -956.203213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.203213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.003213 (E_RNA) where: Base-Base interactions energy: -571.093 where: short stacking energy: -237.626 Base-Backbone interact. energy: -0.354 local terms energy: -251.556005 where: bonds (distance) C4'-P energy: -51.604 bonds (distance) P-C4' energy: -46.206 flat angles C4'-P-C4' energy: -55.728 flat angles P-C4'-P energy: -32.909 tors. eta vs tors. theta energy: -65.110 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -953.998476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.998476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.198476 (E_RNA) where: Base-Base interactions energy: -549.216 where: short stacking energy: -238.677 Base-Backbone interact. energy: -1.495 local terms energy: -266.488043 where: bonds (distance) C4'-P energy: -47.212 bonds (distance) P-C4' energy: -54.544 flat angles C4'-P-C4' energy: -64.417 flat angles P-C4'-P energy: -29.376 tors. eta vs tors. theta energy: -70.938 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -900.406031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.406031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.206031 (E_RNA) where: Base-Base interactions energy: -507.178 where: short stacking energy: -223.141 Base-Backbone interact. energy: 0.383 local terms energy: -260.411223 where: bonds (distance) C4'-P energy: -50.529 bonds (distance) P-C4' energy: -51.856 flat angles C4'-P-C4' energy: -53.504 flat angles P-C4'-P energy: -41.954 tors. eta vs tors. theta energy: -62.569 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -842.213626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.213626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.413626 (E_RNA) where: Base-Base interactions energy: -468.163 where: short stacking energy: -199.599 Base-Backbone interact. energy: -0.053 local terms energy: -237.197119 where: bonds (distance) C4'-P energy: -40.953 bonds (distance) P-C4' energy: -53.926 flat angles C4'-P-C4' energy: -45.339 flat angles P-C4'-P energy: -41.601 tors. eta vs tors. theta energy: -55.378 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -833.365074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.365074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.365074 (E_RNA) where: Base-Base interactions energy: -461.119 where: short stacking energy: -204.163 Base-Backbone interact. energy: -0.960 local terms energy: -236.286722 where: bonds (distance) C4'-P energy: -47.074 bonds (distance) P-C4' energy: -42.008 flat angles C4'-P-C4' energy: -53.575 flat angles P-C4'-P energy: -36.398 tors. eta vs tors. theta energy: -57.231 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -785.682601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.682601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.482601 (E_RNA) where: Base-Base interactions energy: -419.481 where: short stacking energy: -174.787 Base-Backbone interact. energy: -0.500 local terms energy: -232.501543 where: bonds (distance) C4'-P energy: -47.024 bonds (distance) P-C4' energy: -55.689 flat angles C4'-P-C4' energy: -54.846 flat angles P-C4'-P energy: -27.298 tors. eta vs tors. theta energy: -47.644 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -784.602874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.602874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.802874 (E_RNA) where: Base-Base interactions energy: -435.253 where: short stacking energy: -165.193 Base-Backbone interact. energy: -0.620 local terms energy: -211.929835 where: bonds (distance) C4'-P energy: -45.944 bonds (distance) P-C4' energy: -43.958 flat angles C4'-P-C4' energy: -50.518 flat angles P-C4'-P energy: -35.245 tors. eta vs tors. theta energy: -36.265 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -762.591296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.591296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.991296 (E_RNA) where: Base-Base interactions energy: -409.686 where: short stacking energy: -183.539 Base-Backbone interact. energy: 0.365 local terms energy: -223.669795 where: bonds (distance) C4'-P energy: -44.806 bonds (distance) P-C4' energy: -48.666 flat angles C4'-P-C4' energy: -49.556 flat angles P-C4'-P energy: -37.848 tors. eta vs tors. theta energy: -42.793 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -1077.979501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.979501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.179501 (E_RNA) where: Base-Base interactions energy: -661.832 where: short stacking energy: -249.095 Base-Backbone interact. energy: -1.797 local terms energy: -277.550737 where: bonds (distance) C4'-P energy: -54.329 bonds (distance) P-C4' energy: -56.408 flat angles C4'-P-C4' energy: -52.322 flat angles P-C4'-P energy: -47.024 tors. eta vs tors. theta energy: -67.468 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -1033.354490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.354490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.354490 (E_RNA) where: Base-Base interactions energy: -622.053 where: short stacking energy: -248.945 Base-Backbone interact. energy: -0.419 local terms energy: -275.882523 where: bonds (distance) C4'-P energy: -48.629 bonds (distance) P-C4' energy: -57.853 flat angles C4'-P-C4' energy: -54.393 flat angles P-C4'-P energy: -43.453 tors. eta vs tors. theta energy: -71.555 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -966.178143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.178143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.178143 (E_RNA) where: Base-Base interactions energy: -558.940 where: short stacking energy: -240.353 Base-Backbone interact. energy: -0.118 local terms energy: -272.119268 where: bonds (distance) C4'-P energy: -49.428 bonds (distance) P-C4' energy: -61.073 flat angles C4'-P-C4' energy: -54.135 flat angles P-C4'-P energy: -40.567 tors. eta vs tors. theta energy: -66.916 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -976.908461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.908461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.908461 (E_RNA) where: Base-Base interactions energy: -578.549 where: short stacking energy: -229.459 Base-Backbone interact. energy: -2.363 local terms energy: -260.996352 where: bonds (distance) C4'-P energy: -50.051 bonds (distance) P-C4' energy: -46.480 flat angles C4'-P-C4' energy: -57.138 flat angles P-C4'-P energy: -38.711 tors. eta vs tors. theta energy: -68.617 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -912.742360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.742360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.342360 (E_RNA) where: Base-Base interactions energy: -534.176 where: short stacking energy: -228.354 Base-Backbone interact. energy: -0.484 local terms energy: -246.682838 where: bonds (distance) C4'-P energy: -41.325 bonds (distance) P-C4' energy: -52.081 flat angles C4'-P-C4' energy: -57.572 flat angles P-C4'-P energy: -31.325 tors. eta vs tors. theta energy: -64.379 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -845.304576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.304576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.504576 (E_RNA) where: Base-Base interactions energy: -466.009 where: short stacking energy: -209.756 Base-Backbone interact. energy: 1.307 local terms energy: -252.802004 where: bonds (distance) C4'-P energy: -44.172 bonds (distance) P-C4' energy: -51.924 flat angles C4'-P-C4' energy: -56.928 flat angles P-C4'-P energy: -37.276 tors. eta vs tors. theta energy: -62.502 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -810.564779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.564779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.764779 (E_RNA) where: Base-Base interactions energy: -437.822 where: short stacking energy: -197.879 Base-Backbone interact. energy: -0.951 local terms energy: -234.991621 where: bonds (distance) C4'-P energy: -45.987 bonds (distance) P-C4' energy: -42.855 flat angles C4'-P-C4' energy: -64.003 flat angles P-C4'-P energy: -32.349 tors. eta vs tors. theta energy: -49.797 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -798.368676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.368676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.568676 (E_RNA) where: Base-Base interactions energy: -433.604 where: short stacking energy: -177.595 Base-Backbone interact. energy: 0.985 local terms energy: -228.949785 where: bonds (distance) C4'-P energy: -50.130 bonds (distance) P-C4' energy: -42.283 flat angles C4'-P-C4' energy: -47.953 flat angles P-C4'-P energy: -37.808 tors. eta vs tors. theta energy: -50.776 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -785.977559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.977559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.177559 (E_RNA) where: Base-Base interactions energy: -438.914 where: short stacking energy: -177.318 Base-Backbone interact. energy: -1.104 local terms energy: -209.159147 where: bonds (distance) C4'-P energy: -39.819 bonds (distance) P-C4' energy: -56.493 flat angles C4'-P-C4' energy: -41.455 flat angles P-C4'-P energy: -30.005 tors. eta vs tors. theta energy: -41.387 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -741.590511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.590511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.990511 (E_RNA) where: Base-Base interactions energy: -403.087 where: short stacking energy: -164.604 Base-Backbone interact. energy: 0.925 local terms energy: -209.828403 where: bonds (distance) C4'-P energy: -54.224 bonds (distance) P-C4' energy: -55.059 flat angles C4'-P-C4' energy: -40.653 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -37.828 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -1085.399697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.399697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.399697 (E_RNA) where: Base-Base interactions energy: -669.919 where: short stacking energy: -254.751 Base-Backbone interact. energy: -1.101 local terms energy: -279.380008 where: bonds (distance) C4'-P energy: -54.173 bonds (distance) P-C4' energy: -62.739 flat angles C4'-P-C4' energy: -54.709 flat angles P-C4'-P energy: -36.741 tors. eta vs tors. theta energy: -71.019 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -1048.210430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.210430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.410430 (E_RNA) where: Base-Base interactions energy: -622.101 where: short stacking energy: -245.015 Base-Backbone interact. energy: -2.315 local terms energy: -286.994373 where: bonds (distance) C4'-P energy: -48.821 bonds (distance) P-C4' energy: -59.880 flat angles C4'-P-C4' energy: -67.082 flat angles P-C4'-P energy: -45.364 tors. eta vs tors. theta energy: -65.847 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -970.772946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.772946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.972946 (E_RNA) where: Base-Base interactions energy: -561.936 where: short stacking energy: -249.749 Base-Backbone interact. energy: -0.706 local terms energy: -271.330574 where: bonds (distance) C4'-P energy: -42.480 bonds (distance) P-C4' energy: -54.272 flat angles C4'-P-C4' energy: -65.304 flat angles P-C4'-P energy: -40.871 tors. eta vs tors. theta energy: -68.403 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -931.702333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.702333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.502333 (E_RNA) where: Base-Base interactions energy: -542.458 where: short stacking energy: -235.502 Base-Backbone interact. energy: -1.159 local terms energy: -254.885775 where: bonds (distance) C4'-P energy: -51.067 bonds (distance) P-C4' energy: -44.107 flat angles C4'-P-C4' energy: -58.605 flat angles P-C4'-P energy: -44.701 tors. eta vs tors. theta energy: -56.406 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -901.060653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.060653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.060653 (E_RNA) where: Base-Base interactions energy: -504.246 where: short stacking energy: -224.042 Base-Backbone interact. energy: -0.730 local terms energy: -261.084362 where: bonds (distance) C4'-P energy: -47.327 bonds (distance) P-C4' energy: -47.343 flat angles C4'-P-C4' energy: -60.789 flat angles P-C4'-P energy: -43.794 tors. eta vs tors. theta energy: -61.832 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -847.691541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.691541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.891541 (E_RNA) where: Base-Base interactions energy: -463.937 where: short stacking energy: -205.905 Base-Backbone interact. energy: 0.621 local terms energy: -247.575425 where: bonds (distance) C4'-P energy: -42.283 bonds (distance) P-C4' energy: -57.885 flat angles C4'-P-C4' energy: -54.616 flat angles P-C4'-P energy: -34.522 tors. eta vs tors. theta energy: -58.270 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -816.440148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.440148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.640148 (E_RNA) where: Base-Base interactions energy: -452.771 where: short stacking energy: -202.645 Base-Backbone interact. energy: -0.775 local terms energy: -226.093966 where: bonds (distance) C4'-P energy: -42.703 bonds (distance) P-C4' energy: -46.772 flat angles C4'-P-C4' energy: -42.640 flat angles P-C4'-P energy: -40.731 tors. eta vs tors. theta energy: -53.247 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -786.552300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.552300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.352300 (E_RNA) where: Base-Base interactions energy: -437.514 where: short stacking energy: -189.469 Base-Backbone interact. energy: -1.434 local terms energy: -214.404407 where: bonds (distance) C4'-P energy: -48.597 bonds (distance) P-C4' energy: -33.135 flat angles C4'-P-C4' energy: -48.686 flat angles P-C4'-P energy: -29.724 tors. eta vs tors. theta energy: -54.261 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -759.937767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.937767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.137767 (E_RNA) where: Base-Base interactions energy: -390.498 where: short stacking energy: -165.255 Base-Backbone interact. energy: -0.292 local terms energy: -232.348411 where: bonds (distance) C4'-P energy: -49.909 bonds (distance) P-C4' energy: -56.643 flat angles C4'-P-C4' energy: -49.396 flat angles P-C4'-P energy: -34.253 tors. eta vs tors. theta energy: -42.148 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -748.883898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.883898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.483898 (E_RNA) where: Base-Base interactions energy: -396.960 where: short stacking energy: -172.918 Base-Backbone interact. energy: -0.513 local terms energy: -220.010869 where: bonds (distance) C4'-P energy: -38.278 bonds (distance) P-C4' energy: -46.686 flat angles C4'-P-C4' energy: -53.322 flat angles P-C4'-P energy: -39.841 tors. eta vs tors. theta energy: -41.883 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -1107.904088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.904088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.104088 (E_RNA) where: Base-Base interactions energy: -681.455 where: short stacking energy: -283.321 Base-Backbone interact. energy: -1.004 local terms energy: -288.645093 where: bonds (distance) C4'-P energy: -47.260 bonds (distance) P-C4' energy: -61.194 flat angles C4'-P-C4' energy: -64.724 flat angles P-C4'-P energy: -39.316 tors. eta vs tors. theta energy: -76.150 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -1027.212336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.212336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.212336 (E_RNA) where: Base-Base interactions energy: -627.354 where: short stacking energy: -242.119 Base-Backbone interact. energy: -1.285 local terms energy: -263.573009 where: bonds (distance) C4'-P energy: -47.959 bonds (distance) P-C4' energy: -49.870 flat angles C4'-P-C4' energy: -56.726 flat angles P-C4'-P energy: -38.598 tors. eta vs tors. theta energy: -70.422 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -973.293362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.293362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.093362 (E_RNA) where: Base-Base interactions energy: -574.389 where: short stacking energy: -234.388 Base-Backbone interact. energy: -0.574 local terms energy: -265.129888 where: bonds (distance) C4'-P energy: -57.903 bonds (distance) P-C4' energy: -50.233 flat angles C4'-P-C4' energy: -51.091 flat angles P-C4'-P energy: -39.144 tors. eta vs tors. theta energy: -66.758 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -939.459043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.459043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.259043 (E_RNA) where: Base-Base interactions energy: -558.706 where: short stacking energy: -225.467 Base-Backbone interact. energy: 4.280 local terms energy: -251.833134 where: bonds (distance) C4'-P energy: -48.075 bonds (distance) P-C4' energy: -55.509 flat angles C4'-P-C4' energy: -46.745 flat angles P-C4'-P energy: -41.707 tors. eta vs tors. theta energy: -59.797 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -867.128463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.128463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.328463 (E_RNA) where: Base-Base interactions energy: -497.147 where: short stacking energy: -222.471 Base-Backbone interact. energy: -0.474 local terms energy: -232.707149 where: bonds (distance) C4'-P energy: -35.371 bonds (distance) P-C4' energy: -43.229 flat angles C4'-P-C4' energy: -51.700 flat angles P-C4'-P energy: -44.521 tors. eta vs tors. theta energy: -57.886 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -838.287523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.287523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.287523 (E_RNA) where: Base-Base interactions energy: -475.168 where: short stacking energy: -203.943 Base-Backbone interact. energy: -0.674 local terms energy: -227.445023 where: bonds (distance) C4'-P energy: -51.734 bonds (distance) P-C4' energy: -40.754 flat angles C4'-P-C4' energy: -51.571 flat angles P-C4'-P energy: -32.833 tors. eta vs tors. theta energy: -50.553 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -806.215629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.215629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.215629 (E_RNA) where: Base-Base interactions energy: -461.025 where: short stacking energy: -209.824 Base-Backbone interact. energy: -0.507 local terms energy: -209.683893 where: bonds (distance) C4'-P energy: -40.067 bonds (distance) P-C4' energy: -33.017 flat angles C4'-P-C4' energy: -50.645 flat angles P-C4'-P energy: -31.061 tors. eta vs tors. theta energy: -54.894 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -789.061873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.061873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.061873 (E_RNA) where: Base-Base interactions energy: -420.523 where: short stacking energy: -165.922 Base-Backbone interact. energy: -1.171 local terms energy: -232.367576 where: bonds (distance) C4'-P energy: -43.227 bonds (distance) P-C4' energy: -54.697 flat angles C4'-P-C4' energy: -57.885 flat angles P-C4'-P energy: -29.171 tors. eta vs tors. theta energy: -47.388 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -767.805570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.805570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.605570 (E_RNA) where: Base-Base interactions energy: -424.984 where: short stacking energy: -184.789 Base-Backbone interact. energy: -0.683 local terms energy: -208.938131 where: bonds (distance) C4'-P energy: -42.618 bonds (distance) P-C4' energy: -41.020 flat angles C4'-P-C4' energy: -47.061 flat angles P-C4'-P energy: -28.928 tors. eta vs tors. theta energy: -49.312 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -760.537064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.537064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.337064 (E_RNA) where: Base-Base interactions energy: -416.100 where: short stacking energy: -189.016 Base-Backbone interact. energy: -1.079 local terms energy: -210.157845 where: bonds (distance) C4'-P energy: -39.345 bonds (distance) P-C4' energy: -51.453 flat angles C4'-P-C4' energy: -45.471 flat angles P-C4'-P energy: -24.952 tors. eta vs tors. theta energy: -48.937 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -1094.174677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.174677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.174677 (E_RNA) where: Base-Base interactions energy: -660.685 where: short stacking energy: -258.889 Base-Backbone interact. energy: 0.583 local terms energy: -299.072466 where: bonds (distance) C4'-P energy: -52.879 bonds (distance) P-C4' energy: -62.797 flat angles C4'-P-C4' energy: -63.510 flat angles P-C4'-P energy: -45.592 tors. eta vs tors. theta energy: -74.294 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -1016.311240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.311240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.711240 (E_RNA) where: Base-Base interactions energy: -597.271 where: short stacking energy: -247.835 Base-Backbone interact. energy: -0.861 local terms energy: -288.579045 where: bonds (distance) C4'-P energy: -54.666 bonds (distance) P-C4' energy: -58.659 flat angles C4'-P-C4' energy: -64.498 flat angles P-C4'-P energy: -42.801 tors. eta vs tors. theta energy: -67.955 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -1023.098594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.098594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.098594 (E_RNA) where: Base-Base interactions energy: -628.140 where: short stacking energy: -252.334 Base-Backbone interact. energy: -1.705 local terms energy: -258.253703 where: bonds (distance) C4'-P energy: -51.593 bonds (distance) P-C4' energy: -42.082 flat angles C4'-P-C4' energy: -55.937 flat angles P-C4'-P energy: -44.359 tors. eta vs tors. theta energy: -64.281 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -968.712641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.712641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.312641 (E_RNA) where: Base-Base interactions energy: -553.529 where: short stacking energy: -251.886 Base-Backbone interact. energy: 0.466 local terms energy: -284.249234 where: bonds (distance) C4'-P energy: -51.303 bonds (distance) P-C4' energy: -58.029 flat angles C4'-P-C4' energy: -62.820 flat angles P-C4'-P energy: -40.195 tors. eta vs tors. theta energy: -71.902 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -860.772222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.772222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.772222 (E_RNA) where: Base-Base interactions energy: -487.394 where: short stacking energy: -204.937 Base-Backbone interact. energy: 0.445 local terms energy: -238.823134 where: bonds (distance) C4'-P energy: -53.531 bonds (distance) P-C4' energy: -58.348 flat angles C4'-P-C4' energy: -48.911 flat angles P-C4'-P energy: -29.574 tors. eta vs tors. theta energy: -48.460 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -838.283119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.283119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.283119 (E_RNA) where: Base-Base interactions energy: -463.039 where: short stacking energy: -190.886 Base-Backbone interact. energy: -1.870 local terms energy: -238.374405 where: bonds (distance) C4'-P energy: -44.934 bonds (distance) P-C4' energy: -43.986 flat angles C4'-P-C4' energy: -55.235 flat angles P-C4'-P energy: -41.398 tors. eta vs tors. theta energy: -52.821 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -802.839268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.839268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.039268 (E_RNA) where: Base-Base interactions energy: -445.416 where: short stacking energy: -183.804 Base-Backbone interact. energy: 2.202 local terms energy: -231.824941 where: bonds (distance) C4'-P energy: -48.123 bonds (distance) P-C4' energy: -46.848 flat angles C4'-P-C4' energy: -55.122 flat angles P-C4'-P energy: -36.391 tors. eta vs tors. theta energy: -45.341 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -744.036133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.036133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.436133 (E_RNA) where: Base-Base interactions energy: -398.275 where: short stacking energy: -158.188 Base-Backbone interact. energy: -0.755 local terms energy: -215.406353 where: bonds (distance) C4'-P energy: -54.354 bonds (distance) P-C4' energy: -53.823 flat angles C4'-P-C4' energy: -52.370 flat angles P-C4'-P energy: -22.041 tors. eta vs tors. theta energy: -32.818 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -745.481456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.481456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.281456 (E_RNA) where: Base-Base interactions energy: -414.024 where: short stacking energy: -176.902 Base-Backbone interact. energy: -0.805 local terms energy: -197.452204 where: bonds (distance) C4'-P energy: -38.708 bonds (distance) P-C4' energy: -43.018 flat angles C4'-P-C4' energy: -44.399 flat angles P-C4'-P energy: -32.232 tors. eta vs tors. theta energy: -39.096 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -723.875404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.875404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.675404 (E_RNA) where: Base-Base interactions energy: -388.261 where: short stacking energy: -146.760 Base-Backbone interact. energy: -0.738 local terms energy: -201.676509 where: bonds (distance) C4'-P energy: -45.308 bonds (distance) P-C4' energy: -52.133 flat angles C4'-P-C4' energy: -36.112 flat angles P-C4'-P energy: -32.927 tors. eta vs tors. theta energy: -35.196 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -1104.845718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.845718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.845718 (E_RNA) where: Base-Base interactions energy: -676.234 where: short stacking energy: -269.316 Base-Backbone interact. energy: -0.531 local terms energy: -293.080394 where: bonds (distance) C4'-P energy: -60.549 bonds (distance) P-C4' energy: -52.851 flat angles C4'-P-C4' energy: -57.062 flat angles P-C4'-P energy: -47.989 tors. eta vs tors. theta energy: -74.629 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -1009.692234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.692234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.892234 (E_RNA) where: Base-Base interactions energy: -595.214 where: short stacking energy: -265.863 Base-Backbone interact. energy: -0.574 local terms energy: -277.104836 where: bonds (distance) C4'-P energy: -58.250 bonds (distance) P-C4' energy: -49.409 flat angles C4'-P-C4' energy: -63.144 flat angles P-C4'-P energy: -27.503 tors. eta vs tors. theta energy: -78.798 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -1033.833018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.833018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.633018 (E_RNA) where: Base-Base interactions energy: -620.788 where: short stacking energy: -242.950 Base-Backbone interact. energy: -1.294 local terms energy: -278.550626 where: bonds (distance) C4'-P energy: -53.098 bonds (distance) P-C4' energy: -50.923 flat angles C4'-P-C4' energy: -64.497 flat angles P-C4'-P energy: -36.628 tors. eta vs tors. theta energy: -73.404 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -957.056822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.056822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.056822 (E_RNA) where: Base-Base interactions energy: -559.870 where: short stacking energy: -237.676 Base-Backbone interact. energy: -1.151 local terms energy: -261.035225 where: bonds (distance) C4'-P energy: -46.817 bonds (distance) P-C4' energy: -44.051 flat angles C4'-P-C4' energy: -62.134 flat angles P-C4'-P energy: -38.470 tors. eta vs tors. theta energy: -69.563 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -872.771248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.771248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.771248 (E_RNA) where: Base-Base interactions energy: -496.055 where: short stacking energy: -221.524 Base-Backbone interact. energy: 1.264 local terms energy: -242.980816 where: bonds (distance) C4'-P energy: -52.906 bonds (distance) P-C4' energy: -48.651 flat angles C4'-P-C4' energy: -48.941 flat angles P-C4'-P energy: -40.354 tors. eta vs tors. theta energy: -52.127 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -847.797737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.797737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.397737 (E_RNA) where: Base-Base interactions energy: -492.032 where: short stacking energy: -222.000 Base-Backbone interact. energy: -1.417 local terms energy: -222.948559 where: bonds (distance) C4'-P energy: -43.986 bonds (distance) P-C4' energy: -43.326 flat angles C4'-P-C4' energy: -46.366 flat angles P-C4'-P energy: -30.820 tors. eta vs tors. theta energy: -58.451 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -799.316809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.316809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.116809 (E_RNA) where: Base-Base interactions energy: -453.269 where: short stacking energy: -183.007 Base-Backbone interact. energy: 9.345 local terms energy: -222.193415 where: bonds (distance) C4'-P energy: -52.582 bonds (distance) P-C4' energy: -50.410 flat angles C4'-P-C4' energy: -46.403 flat angles P-C4'-P energy: -29.608 tors. eta vs tors. theta energy: -43.191 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -764.983210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.983210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.783210 (E_RNA) where: Base-Base interactions energy: -397.041 where: short stacking energy: -181.613 Base-Backbone interact. energy: -0.248 local terms energy: -234.494792 where: bonds (distance) C4'-P energy: -48.377 bonds (distance) P-C4' energy: -53.370 flat angles C4'-P-C4' energy: -47.130 flat angles P-C4'-P energy: -38.347 tors. eta vs tors. theta energy: -47.270 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -742.451028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.451028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.251028 (E_RNA) where: Base-Base interactions energy: -441.288 where: short stacking energy: -176.967 Base-Backbone interact. energy: -0.522 local terms energy: -167.441112 where: bonds (distance) C4'-P energy: -32.731 bonds (distance) P-C4' energy: -36.077 flat angles C4'-P-C4' energy: -38.284 flat angles P-C4'-P energy: -27.155 tors. eta vs tors. theta energy: -33.193 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -734.575427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.575427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.975427 (E_RNA) where: Base-Base interactions energy: -399.206 where: short stacking energy: -157.577 Base-Backbone interact. energy: 0.558 local terms energy: -206.326753 where: bonds (distance) C4'-P energy: -49.562 bonds (distance) P-C4' energy: -45.214 flat angles C4'-P-C4' energy: -43.613 flat angles P-C4'-P energy: -36.984 tors. eta vs tors. theta energy: -30.954 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -1096.139051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.139051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.339051 (E_RNA) where: Base-Base interactions energy: -674.567 where: short stacking energy: -254.419 Base-Backbone interact. energy: -1.301 local terms energy: -283.470565 where: bonds (distance) C4'-P energy: -51.148 bonds (distance) P-C4' energy: -57.160 flat angles C4'-P-C4' energy: -61.564 flat angles P-C4'-P energy: -47.639 tors. eta vs tors. theta energy: -65.959 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -1033.136656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.136656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.336656 (E_RNA) where: Base-Base interactions energy: -603.902 where: short stacking energy: -253.060 Base-Backbone interact. energy: -1.960 local terms energy: -290.473989 where: bonds (distance) C4'-P energy: -48.784 bonds (distance) P-C4' energy: -50.675 flat angles C4'-P-C4' energy: -68.898 flat angles P-C4'-P energy: -43.514 tors. eta vs tors. theta energy: -78.602 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -963.018873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.018873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.218873 (E_RNA) where: Base-Base interactions energy: -545.505 where: short stacking energy: -223.091 Base-Backbone interact. energy: -1.092 local terms energy: -279.621942 where: bonds (distance) C4'-P energy: -60.083 bonds (distance) P-C4' energy: -56.481 flat angles C4'-P-C4' energy: -62.229 flat angles P-C4'-P energy: -44.301 tors. eta vs tors. theta energy: -56.527 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -931.437269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.437269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.437269 (E_RNA) where: Base-Base interactions energy: -531.510 where: short stacking energy: -230.866 Base-Backbone interact. energy: 0.072 local terms energy: -264.998826 where: bonds (distance) C4'-P energy: -49.323 bonds (distance) P-C4' energy: -47.024 flat angles C4'-P-C4' energy: -55.453 flat angles P-C4'-P energy: -42.701 tors. eta vs tors. theta energy: -70.498 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -911.469522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.469522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.269522 (E_RNA) where: Base-Base interactions energy: -520.785 where: short stacking energy: -221.686 Base-Backbone interact. energy: 1.642 local terms energy: -259.126109 where: bonds (distance) C4'-P energy: -56.344 bonds (distance) P-C4' energy: -46.051 flat angles C4'-P-C4' energy: -58.039 flat angles P-C4'-P energy: -33.149 tors. eta vs tors. theta energy: -65.544 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -868.345901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.345901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.145901 (E_RNA) where: Base-Base interactions energy: -492.523 where: short stacking energy: -200.103 Base-Backbone interact. energy: 0.894 local terms energy: -243.516522 where: bonds (distance) C4'-P energy: -52.767 bonds (distance) P-C4' energy: -49.244 flat angles C4'-P-C4' energy: -60.452 flat angles P-C4'-P energy: -36.013 tors. eta vs tors. theta energy: -45.040 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -811.257977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.257977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.657977 (E_RNA) where: Base-Base interactions energy: -448.474 where: short stacking energy: -196.826 Base-Backbone interact. energy: -0.836 local terms energy: -232.348145 where: bonds (distance) C4'-P energy: -50.017 bonds (distance) P-C4' energy: -52.802 flat angles C4'-P-C4' energy: -48.771 flat angles P-C4'-P energy: -32.382 tors. eta vs tors. theta energy: -48.377 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -841.144147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.144147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.144147 (E_RNA) where: Base-Base interactions energy: -455.971 where: short stacking energy: -202.609 Base-Backbone interact. energy: -0.777 local terms energy: -249.395868 where: bonds (distance) C4'-P energy: -49.889 bonds (distance) P-C4' energy: -54.354 flat angles C4'-P-C4' energy: -52.683 flat angles P-C4'-P energy: -34.557 tors. eta vs tors. theta energy: -57.912 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -743.729038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.729038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.329038 (E_RNA) where: Base-Base interactions energy: -391.197 where: short stacking energy: -165.072 Base-Backbone interact. energy: -0.567 local terms energy: -220.564647 where: bonds (distance) C4'-P energy: -53.595 bonds (distance) P-C4' energy: -37.065 flat angles C4'-P-C4' energy: -47.143 flat angles P-C4'-P energy: -36.871 tors. eta vs tors. theta energy: -45.890 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -719.704369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.704369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.504369 (E_RNA) where: Base-Base interactions energy: -392.695 where: short stacking energy: -149.983 Base-Backbone interact. energy: -0.246 local terms energy: -193.563349 where: bonds (distance) C4'-P energy: -38.818 bonds (distance) P-C4' energy: -38.172 flat angles C4'-P-C4' energy: -58.601 flat angles P-C4'-P energy: -35.487 tors. eta vs tors. theta energy: -22.486 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -1093.049483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.049483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.849483 (E_RNA) where: Base-Base interactions energy: -670.631 where: short stacking energy: -265.933 Base-Backbone interact. energy: -0.366 local terms energy: -288.852127 where: bonds (distance) C4'-P energy: -47.755 bonds (distance) P-C4' energy: -61.493 flat angles C4'-P-C4' energy: -65.635 flat angles P-C4'-P energy: -44.280 tors. eta vs tors. theta energy: -69.688 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -1048.258592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.258592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.258592 (E_RNA) where: Base-Base interactions energy: -611.385 where: short stacking energy: -261.960 Base-Backbone interact. energy: -1.394 local terms energy: -300.479034 where: bonds (distance) C4'-P energy: -59.083 bonds (distance) P-C4' energy: -51.276 flat angles C4'-P-C4' energy: -65.036 flat angles P-C4'-P energy: -47.668 tors. eta vs tors. theta energy: -77.416 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -976.385655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.385655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.185655 (E_RNA) where: Base-Base interactions energy: -563.580 where: short stacking energy: -244.459 Base-Backbone interact. energy: -0.359 local terms energy: -279.246413 where: bonds (distance) C4'-P energy: -46.280 bonds (distance) P-C4' energy: -51.905 flat angles C4'-P-C4' energy: -59.575 flat angles P-C4'-P energy: -42.758 tors. eta vs tors. theta energy: -78.728 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -928.092346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.092346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.492346 (E_RNA) where: Base-Base interactions energy: -541.906 where: short stacking energy: -225.544 Base-Backbone interact. energy: -1.148 local terms energy: -255.438931 where: bonds (distance) C4'-P energy: -43.551 bonds (distance) P-C4' energy: -50.549 flat angles C4'-P-C4' energy: -57.821 flat angles P-C4'-P energy: -37.672 tors. eta vs tors. theta energy: -65.846 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -866.342893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.342893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.142893 (E_RNA) where: Base-Base interactions energy: -488.662 where: short stacking energy: -205.845 Base-Backbone interact. energy: -1.729 local terms energy: -242.752245 where: bonds (distance) C4'-P energy: -59.098 bonds (distance) P-C4' energy: -44.344 flat angles C4'-P-C4' energy: -45.923 flat angles P-C4'-P energy: -34.653 tors. eta vs tors. theta energy: -58.735 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -862.449171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.449171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.449171 (E_RNA) where: Base-Base interactions energy: -466.073 where: short stacking energy: -209.104 Base-Backbone interact. energy: -0.535 local terms energy: -260.841733 where: bonds (distance) C4'-P energy: -53.737 bonds (distance) P-C4' energy: -56.194 flat angles C4'-P-C4' energy: -58.798 flat angles P-C4'-P energy: -34.150 tors. eta vs tors. theta energy: -57.963 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -820.599618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.599618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.599618 (E_RNA) where: Base-Base interactions energy: -449.899 where: short stacking energy: -197.726 Base-Backbone interact. energy: -0.560 local terms energy: -235.140243 where: bonds (distance) C4'-P energy: -44.363 bonds (distance) P-C4' energy: -54.233 flat angles C4'-P-C4' energy: -55.444 flat angles P-C4'-P energy: -27.454 tors. eta vs tors. theta energy: -53.646 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -815.900389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.900389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.700389 (E_RNA) where: Base-Base interactions energy: -440.646 where: short stacking energy: -205.740 Base-Backbone interact. energy: -0.744 local terms energy: -241.310844 where: bonds (distance) C4'-P energy: -52.533 bonds (distance) P-C4' energy: -44.600 flat angles C4'-P-C4' energy: -47.156 flat angles P-C4'-P energy: -35.559 tors. eta vs tors. theta energy: -61.462 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -751.532841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.532841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.332841 (E_RNA) where: Base-Base interactions energy: -416.803 where: short stacking energy: -177.200 Base-Backbone interact. energy: 1.040 local terms energy: -202.569758 where: bonds (distance) C4'-P energy: -44.192 bonds (distance) P-C4' energy: -52.401 flat angles C4'-P-C4' energy: -40.981 flat angles P-C4'-P energy: -26.255 tors. eta vs tors. theta energy: -38.742 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -741.952760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.952760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.952760 (E_RNA) where: Base-Base interactions energy: -414.539 where: short stacking energy: -174.057 Base-Backbone interact. energy: -0.850 local terms energy: -191.563809 where: bonds (distance) C4'-P energy: -45.550 bonds (distance) P-C4' energy: -49.127 flat angles C4'-P-C4' energy: -47.630 flat angles P-C4'-P energy: -6.795 tors. eta vs tors. theta energy: -42.462 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -1097.668746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.668746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.868746 (E_RNA) where: Base-Base interactions energy: -674.126 where: short stacking energy: -265.087 Base-Backbone interact. energy: -2.063 local terms energy: -284.679985 where: bonds (distance) C4'-P energy: -51.041 bonds (distance) P-C4' energy: -58.047 flat angles C4'-P-C4' energy: -66.831 flat angles P-C4'-P energy: -35.641 tors. eta vs tors. theta energy: -73.120 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -983.502303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.502303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.302303 (E_RNA) where: Base-Base interactions energy: -564.523 where: short stacking energy: -248.583 Base-Backbone interact. energy: -3.229 local terms energy: -282.551119 where: bonds (distance) C4'-P energy: -52.791 bonds (distance) P-C4' energy: -60.459 flat angles C4'-P-C4' energy: -57.489 flat angles P-C4'-P energy: -40.663 tors. eta vs tors. theta energy: -71.149 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -1008.323226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.323226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.923226 (E_RNA) where: Base-Base interactions energy: -605.657 where: short stacking energy: -247.041 Base-Backbone interact. energy: -2.481 local terms energy: -268.785102 where: bonds (distance) C4'-P energy: -55.412 bonds (distance) P-C4' energy: -47.599 flat angles C4'-P-C4' energy: -56.900 flat angles P-C4'-P energy: -42.787 tors. eta vs tors. theta energy: -66.088 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -948.874776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.874776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.674776 (E_RNA) where: Base-Base interactions energy: -544.365 where: short stacking energy: -227.522 Base-Backbone interact. energy: 1.422 local terms energy: -272.732434 where: bonds (distance) C4'-P energy: -50.720 bonds (distance) P-C4' energy: -57.733 flat angles C4'-P-C4' energy: -58.598 flat angles P-C4'-P energy: -45.273 tors. eta vs tors. theta energy: -60.409 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -891.475064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.475064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.675064 (E_RNA) where: Base-Base interactions energy: -520.640 where: short stacking energy: -226.925 Base-Backbone interact. energy: -0.024 local terms energy: -234.010811 where: bonds (distance) C4'-P energy: -34.197 bonds (distance) P-C4' energy: -50.344 flat angles C4'-P-C4' energy: -52.982 flat angles P-C4'-P energy: -29.082 tors. eta vs tors. theta energy: -67.406 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -887.543711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.543711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.543711 (E_RNA) where: Base-Base interactions energy: -480.817 where: short stacking energy: -212.888 Base-Backbone interact. energy: -1.025 local terms energy: -270.702299 where: bonds (distance) C4'-P energy: -48.447 bonds (distance) P-C4' energy: -54.984 flat angles C4'-P-C4' energy: -62.943 flat angles P-C4'-P energy: -41.856 tors. eta vs tors. theta energy: -62.471 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -847.724090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.724090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.324090 (E_RNA) where: Base-Base interactions energy: -455.402 where: short stacking energy: -203.849 Base-Backbone interact. energy: 0.121 local terms energy: -261.042264 where: bonds (distance) C4'-P energy: -50.108 bonds (distance) P-C4' energy: -57.901 flat angles C4'-P-C4' energy: -62.529 flat angles P-C4'-P energy: -35.692 tors. eta vs tors. theta energy: -54.812 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -748.709187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.709187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.909187 (E_RNA) where: Base-Base interactions energy: -400.897 where: short stacking energy: -165.708 Base-Backbone interact. energy: -0.707 local terms energy: -210.305206 where: bonds (distance) C4'-P energy: -52.550 bonds (distance) P-C4' energy: -37.712 flat angles C4'-P-C4' energy: -56.664 flat angles P-C4'-P energy: -20.576 tors. eta vs tors. theta energy: -42.803 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -764.111733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.111733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.111733 (E_RNA) where: Base-Base interactions energy: -410.793 where: short stacking energy: -174.883 Base-Backbone interact. energy: 1.957 local terms energy: -220.276197 where: bonds (distance) C4'-P energy: -47.996 bonds (distance) P-C4' energy: -51.556 flat angles C4'-P-C4' energy: -45.430 flat angles P-C4'-P energy: -32.547 tors. eta vs tors. theta energy: -42.748 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -736.723032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.723032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.723032 (E_RNA) where: Base-Base interactions energy: -379.789 where: short stacking energy: -150.574 Base-Backbone interact. energy: -0.862 local terms energy: -221.072295 where: bonds (distance) C4'-P energy: -55.149 bonds (distance) P-C4' energy: -48.025 flat angles C4'-P-C4' energy: -45.489 flat angles P-C4'-P energy: -30.025 tors. eta vs tors. theta energy: -42.384 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -1093.808091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.808091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.008091 (E_RNA) where: Base-Base interactions energy: -673.826 where: short stacking energy: -254.596 Base-Backbone interact. energy: -2.015 local terms energy: -281.166842 where: bonds (distance) C4'-P energy: -54.149 bonds (distance) P-C4' energy: -49.311 flat angles C4'-P-C4' energy: -60.125 flat angles P-C4'-P energy: -44.170 tors. eta vs tors. theta energy: -73.411 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -982.373894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.373894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.173894 (E_RNA) where: Base-Base interactions energy: -565.080 where: short stacking energy: -248.920 Base-Backbone interact. energy: 1.668 local terms energy: -285.762031 where: bonds (distance) C4'-P energy: -59.980 bonds (distance) P-C4' energy: -62.274 flat angles C4'-P-C4' energy: -59.209 flat angles P-C4'-P energy: -35.879 tors. eta vs tors. theta energy: -68.420 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -1031.010786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.010786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.010786 (E_RNA) where: Base-Base interactions energy: -608.500 where: short stacking energy: -252.360 Base-Backbone interact. energy: -0.325 local terms energy: -287.185935 where: bonds (distance) C4'-P energy: -51.356 bonds (distance) P-C4' energy: -57.873 flat angles C4'-P-C4' energy: -63.935 flat angles P-C4'-P energy: -40.472 tors. eta vs tors. theta energy: -73.550 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -950.531062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.531062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.931062 (E_RNA) where: Base-Base interactions energy: -563.604 where: short stacking energy: -234.063 Base-Backbone interact. energy: -0.337 local terms energy: -256.989508 where: bonds (distance) C4'-P energy: -57.761 bonds (distance) P-C4' energy: -45.078 flat angles C4'-P-C4' energy: -58.488 flat angles P-C4'-P energy: -29.470 tors. eta vs tors. theta energy: -66.194 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -890.878210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.878210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.878210 (E_RNA) where: Base-Base interactions energy: -501.816 where: short stacking energy: -221.113 Base-Backbone interact. energy: -0.129 local terms energy: -253.933421 where: bonds (distance) C4'-P energy: -58.852 bonds (distance) P-C4' energy: -44.758 flat angles C4'-P-C4' energy: -60.407 flat angles P-C4'-P energy: -32.725 tors. eta vs tors. theta energy: -57.193 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -837.701149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.701149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.301149 (E_RNA) where: Base-Base interactions energy: -460.615 where: short stacking energy: -198.167 Base-Backbone interact. energy: 0.004 local terms energy: -245.689969 where: bonds (distance) C4'-P energy: -53.597 bonds (distance) P-C4' energy: -49.724 flat angles C4'-P-C4' energy: -47.892 flat angles P-C4'-P energy: -30.023 tors. eta vs tors. theta energy: -64.453 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -774.581801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.581801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.981801 (E_RNA) where: Base-Base interactions energy: -415.425 where: short stacking energy: -181.768 Base-Backbone interact. energy: 0.118 local terms energy: -229.674517 where: bonds (distance) C4'-P energy: -52.341 bonds (distance) P-C4' energy: -49.977 flat angles C4'-P-C4' energy: -47.631 flat angles P-C4'-P energy: -34.115 tors. eta vs tors. theta energy: -45.610 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -795.256194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.256194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.456194 (E_RNA) where: Base-Base interactions energy: -442.082 where: short stacking energy: -193.393 Base-Backbone interact. energy: -0.413 local terms energy: -224.961077 where: bonds (distance) C4'-P energy: -45.644 bonds (distance) P-C4' energy: -41.155 flat angles C4'-P-C4' energy: -60.023 flat angles P-C4'-P energy: -30.236 tors. eta vs tors. theta energy: -47.904 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -758.014214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.014214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.814214 (E_RNA) where: Base-Base interactions energy: -419.678 where: short stacking energy: -184.256 Base-Backbone interact. energy: -0.300 local terms energy: -204.836255 where: bonds (distance) C4'-P energy: -46.062 bonds (distance) P-C4' energy: -44.982 flat angles C4'-P-C4' energy: -41.257 flat angles P-C4'-P energy: -34.936 tors. eta vs tors. theta energy: -37.598 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -728.641605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.641605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.841605 (E_RNA) where: Base-Base interactions energy: -393.487 where: short stacking energy: -160.053 Base-Backbone interact. energy: -1.137 local terms energy: -197.218196 where: bonds (distance) C4'-P energy: -48.499 bonds (distance) P-C4' energy: -50.248 flat angles C4'-P-C4' energy: -49.603 flat angles P-C4'-P energy: -19.549 tors. eta vs tors. theta energy: -29.320 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -1085.237199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.237199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.637199 (E_RNA) where: Base-Base interactions energy: -656.702 where: short stacking energy: -250.611 Base-Backbone interact. energy: -0.693 local terms energy: -298.241869 where: bonds (distance) C4'-P energy: -56.702 bonds (distance) P-C4' energy: -62.888 flat angles C4'-P-C4' energy: -63.536 flat angles P-C4'-P energy: -43.933 tors. eta vs tors. theta energy: -71.183 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -1047.021610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.021610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.221610 (E_RNA) where: Base-Base interactions energy: -630.985 where: short stacking energy: -254.760 Base-Backbone interact. energy: 2.829 local terms energy: -282.064968 where: bonds (distance) C4'-P energy: -51.540 bonds (distance) P-C4' energy: -47.430 flat angles C4'-P-C4' energy: -62.200 flat angles P-C4'-P energy: -43.975 tors. eta vs tors. theta energy: -76.920 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -983.309643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.309643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.509643 (E_RNA) where: Base-Base interactions energy: -565.995 where: short stacking energy: -243.531 Base-Backbone interact. energy: -0.573 local terms energy: -279.941950 where: bonds (distance) C4'-P energy: -53.557 bonds (distance) P-C4' energy: -54.237 flat angles C4'-P-C4' energy: -58.721 flat angles P-C4'-P energy: -41.942 tors. eta vs tors. theta energy: -71.484 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -968.475671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.475671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.475671 (E_RNA) where: Base-Base interactions energy: -568.714 where: short stacking energy: -242.727 Base-Backbone interact. energy: -1.373 local terms energy: -263.388173 where: bonds (distance) C4'-P energy: -47.988 bonds (distance) P-C4' energy: -48.059 flat angles C4'-P-C4' energy: -62.600 flat angles P-C4'-P energy: -41.137 tors. eta vs tors. theta energy: -63.605 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -884.511916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.511916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.511916 (E_RNA) where: Base-Base interactions energy: -487.060 where: short stacking energy: -222.228 Base-Backbone interact. energy: -1.227 local terms energy: -261.225115 where: bonds (distance) C4'-P energy: -49.882 bonds (distance) P-C4' energy: -58.421 flat angles C4'-P-C4' energy: -61.129 flat angles P-C4'-P energy: -37.458 tors. eta vs tors. theta energy: -54.335 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -845.064683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.064683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.264683 (E_RNA) where: Base-Base interactions energy: -452.068 where: short stacking energy: -194.963 Base-Backbone interact. energy: -1.178 local terms energy: -255.019104 where: bonds (distance) C4'-P energy: -50.652 bonds (distance) P-C4' energy: -55.451 flat angles C4'-P-C4' energy: -56.113 flat angles P-C4'-P energy: -34.380 tors. eta vs tors. theta energy: -58.424 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -767.751491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.751491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.751491 (E_RNA) where: Base-Base interactions energy: -405.840 where: short stacking energy: -169.828 Base-Backbone interact. energy: -1.063 local terms energy: -225.848511 where: bonds (distance) C4'-P energy: -46.985 bonds (distance) P-C4' energy: -55.701 flat angles C4'-P-C4' energy: -50.523 flat angles P-C4'-P energy: -34.636 tors. eta vs tors. theta energy: -38.004 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -782.095711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.095711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.895711 (E_RNA) where: Base-Base interactions energy: -430.006 where: short stacking energy: -194.618 Base-Backbone interact. energy: -0.349 local terms energy: -218.540819 where: bonds (distance) C4'-P energy: -32.828 bonds (distance) P-C4' energy: -46.019 flat angles C4'-P-C4' energy: -56.138 flat angles P-C4'-P energy: -35.070 tors. eta vs tors. theta energy: -48.486 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -735.462402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.462402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.262402 (E_RNA) where: Base-Base interactions energy: -405.305 where: short stacking energy: -160.398 Base-Backbone interact. energy: -1.610 local terms energy: -195.347673 where: bonds (distance) C4'-P energy: -38.023 bonds (distance) P-C4' energy: -48.655 flat angles C4'-P-C4' energy: -47.597 flat angles P-C4'-P energy: -20.230 tors. eta vs tors. theta energy: -40.843 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -732.269848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.269848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.869848 (E_RNA) where: Base-Base interactions energy: -406.895 where: short stacking energy: -158.987 Base-Backbone interact. energy: -0.789 local terms energy: -193.186110 where: bonds (distance) C4'-P energy: -41.140 bonds (distance) P-C4' energy: -42.790 flat angles C4'-P-C4' energy: -47.223 flat angles P-C4'-P energy: -36.176 tors. eta vs tors. theta energy: -25.857 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -1074.852112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.852112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.852112 (E_RNA) where: Base-Base interactions energy: -655.361 where: short stacking energy: -244.883 Base-Backbone interact. energy: -1.380 local terms energy: -283.111491 where: bonds (distance) C4'-P energy: -54.473 bonds (distance) P-C4' energy: -61.186 flat angles C4'-P-C4' energy: -55.873 flat angles P-C4'-P energy: -34.059 tors. eta vs tors. theta energy: -77.520 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -1042.366173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.366173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.566173 (E_RNA) where: Base-Base interactions energy: -618.936 where: short stacking energy: -251.692 Base-Backbone interact. energy: -0.827 local terms energy: -285.802767 where: bonds (distance) C4'-P energy: -51.164 bonds (distance) P-C4' energy: -51.625 flat angles C4'-P-C4' energy: -61.285 flat angles P-C4'-P energy: -41.314 tors. eta vs tors. theta energy: -80.415 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -971.923997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.923997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.123997 (E_RNA) where: Base-Base interactions energy: -565.196 where: short stacking energy: -238.811 Base-Backbone interact. energy: -0.205 local terms energy: -269.723238 where: bonds (distance) C4'-P energy: -56.710 bonds (distance) P-C4' energy: -52.478 flat angles C4'-P-C4' energy: -55.425 flat angles P-C4'-P energy: -34.912 tors. eta vs tors. theta energy: -70.199 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -976.675152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.675152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.275152 (E_RNA) where: Base-Base interactions energy: -561.741 where: short stacking energy: -233.791 Base-Backbone interact. energy: 0.412 local terms energy: -283.945999 where: bonds (distance) C4'-P energy: -54.915 bonds (distance) P-C4' energy: -55.354 flat angles C4'-P-C4' energy: -61.286 flat angles P-C4'-P energy: -41.823 tors. eta vs tors. theta energy: -70.568 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -905.471427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.471427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.471427 (E_RNA) where: Base-Base interactions energy: -503.405 where: short stacking energy: -232.697 Base-Backbone interact. energy: 1.927 local terms energy: -268.993305 where: bonds (distance) C4'-P energy: -57.336 bonds (distance) P-C4' energy: -46.685 flat angles C4'-P-C4' energy: -56.488 flat angles P-C4'-P energy: -44.527 tors. eta vs tors. theta energy: -63.957 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -841.946274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.946274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.746274 (E_RNA) where: Base-Base interactions energy: -473.025 where: short stacking energy: -188.935 Base-Backbone interact. energy: 1.190 local terms energy: -236.910620 where: bonds (distance) C4'-P energy: -46.493 bonds (distance) P-C4' energy: -44.709 flat angles C4'-P-C4' energy: -46.388 flat angles P-C4'-P energy: -41.588 tors. eta vs tors. theta energy: -57.733 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -811.499897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.499897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.299897 (E_RNA) where: Base-Base interactions energy: -437.746 where: short stacking energy: -189.298 Base-Backbone interact. energy: -2.516 local terms energy: -238.037181 where: bonds (distance) C4'-P energy: -57.044 bonds (distance) P-C4' energy: -49.135 flat angles C4'-P-C4' energy: -52.611 flat angles P-C4'-P energy: -34.345 tors. eta vs tors. theta energy: -44.902 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -753.328032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.328032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.328032 (E_RNA) where: Base-Base interactions energy: -419.089 where: short stacking energy: -178.112 Base-Backbone interact. energy: 0.594 local terms energy: -199.832144 where: bonds (distance) C4'-P energy: -28.459 bonds (distance) P-C4' energy: -54.873 flat angles C4'-P-C4' energy: -49.578 flat angles P-C4'-P energy: -30.273 tors. eta vs tors. theta energy: -36.650 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -762.264642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.264642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.464642 (E_RNA) where: Base-Base interactions energy: -413.116 where: short stacking energy: -180.859 Base-Backbone interact. energy: -0.173 local terms energy: -212.176204 where: bonds (distance) C4'-P energy: -39.624 bonds (distance) P-C4' energy: -53.868 flat angles C4'-P-C4' energy: -37.733 flat angles P-C4'-P energy: -31.514 tors. eta vs tors. theta energy: -49.437 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -731.361956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.361956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.961956 (E_RNA) where: Base-Base interactions energy: -396.000 where: short stacking energy: -150.287 Base-Backbone interact. energy: -0.835 local terms energy: -203.126936 where: bonds (distance) C4'-P energy: -45.847 bonds (distance) P-C4' energy: -42.598 flat angles C4'-P-C4' energy: -47.073 flat angles P-C4'-P energy: -32.943 tors. eta vs tors. theta energy: -34.666 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -1088.945375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.945375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.145375 (E_RNA) where: Base-Base interactions energy: -647.610 where: short stacking energy: -242.265 Base-Backbone interact. energy: -3.042 local terms energy: -301.492662 where: bonds (distance) C4'-P energy: -61.950 bonds (distance) P-C4' energy: -63.099 flat angles C4'-P-C4' energy: -62.322 flat angles P-C4'-P energy: -48.371 tors. eta vs tors. theta energy: -65.751 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -1040.833691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.833691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.033691 (E_RNA) where: Base-Base interactions energy: -625.145 where: short stacking energy: -255.882 Base-Backbone interact. energy: -0.978 local terms energy: -277.910067 where: bonds (distance) C4'-P energy: -57.732 bonds (distance) P-C4' energy: -53.918 flat angles C4'-P-C4' energy: -57.205 flat angles P-C4'-P energy: -38.019 tors. eta vs tors. theta energy: -71.036 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -956.376777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.376777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.576777 (E_RNA) where: Base-Base interactions energy: -546.611 where: short stacking energy: -237.675 Base-Backbone interact. energy: -0.559 local terms energy: -272.407289 where: bonds (distance) C4'-P energy: -50.331 bonds (distance) P-C4' energy: -54.746 flat angles C4'-P-C4' energy: -63.004 flat angles P-C4'-P energy: -36.821 tors. eta vs tors. theta energy: -67.505 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -963.228869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.228869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.228869 (E_RNA) where: Base-Base interactions energy: -566.281 where: short stacking energy: -255.818 Base-Backbone interact. energy: 0.898 local terms energy: -262.846150 where: bonds (distance) C4'-P energy: -55.051 bonds (distance) P-C4' energy: -47.357 flat angles C4'-P-C4' energy: -49.050 flat angles P-C4'-P energy: -43.720 tors. eta vs tors. theta energy: -67.668 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -907.059281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.059281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.059281 (E_RNA) where: Base-Base interactions energy: -519.758 where: short stacking energy: -227.879 Base-Backbone interact. energy: -0.542 local terms energy: -251.759202 where: bonds (distance) C4'-P energy: -35.827 bonds (distance) P-C4' energy: -50.960 flat angles C4'-P-C4' energy: -58.202 flat angles P-C4'-P energy: -39.280 tors. eta vs tors. theta energy: -67.489 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -843.585329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.585329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.585329 (E_RNA) where: Base-Base interactions energy: -453.027 where: short stacking energy: -182.101 Base-Backbone interact. energy: -1.556 local terms energy: -254.002275 where: bonds (distance) C4'-P energy: -54.641 bonds (distance) P-C4' energy: -60.668 flat angles C4'-P-C4' energy: -57.056 flat angles P-C4'-P energy: -38.712 tors. eta vs tors. theta energy: -42.927 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -772.900802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.900802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.500802 (E_RNA) where: Base-Base interactions energy: -410.889 where: short stacking energy: -184.490 Base-Backbone interact. energy: -0.671 local terms energy: -229.940560 where: bonds (distance) C4'-P energy: -58.735 bonds (distance) P-C4' energy: -47.368 flat angles C4'-P-C4' energy: -48.969 flat angles P-C4'-P energy: -28.944 tors. eta vs tors. theta energy: -45.925 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -758.439152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.439152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.639152 (E_RNA) where: Base-Base interactions energy: -407.803 where: short stacking energy: -166.837 Base-Backbone interact. energy: -0.405 local terms energy: -213.431092 where: bonds (distance) C4'-P energy: -59.853 bonds (distance) P-C4' energy: -56.118 flat angles C4'-P-C4' energy: -42.668 flat angles P-C4'-P energy: -20.975 tors. eta vs tors. theta energy: -33.818 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -744.465465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.465465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.465465 (E_RNA) where: Base-Base interactions energy: -410.191 where: short stacking energy: -162.933 Base-Backbone interact. energy: -1.238 local terms energy: -198.036699 where: bonds (distance) C4'-P energy: -45.607 bonds (distance) P-C4' energy: -36.941 flat angles C4'-P-C4' energy: -50.297 flat angles P-C4'-P energy: -30.497 tors. eta vs tors. theta energy: -34.695 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -722.188288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.188288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.788288 (E_RNA) where: Base-Base interactions energy: -382.754 where: short stacking energy: -161.735 Base-Backbone interact. energy: -0.374 local terms energy: -207.660510 where: bonds (distance) C4'-P energy: -38.314 bonds (distance) P-C4' energy: -54.826 flat angles C4'-P-C4' energy: -48.534 flat angles P-C4'-P energy: -32.365 tors. eta vs tors. theta energy: -33.622 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -1076.467320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.467320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.467320 (E_RNA) where: Base-Base interactions energy: -653.051 where: short stacking energy: -243.729 Base-Backbone interact. energy: -1.739 local terms energy: -286.677706 where: bonds (distance) C4'-P energy: -59.539 bonds (distance) P-C4' energy: -57.768 flat angles C4'-P-C4' energy: -53.628 flat angles P-C4'-P energy: -44.083 tors. eta vs tors. theta energy: -71.661 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -1026.284094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.284094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.884094 (E_RNA) where: Base-Base interactions energy: -608.915 where: short stacking energy: -259.281 Base-Backbone interact. energy: -1.387 local terms energy: -284.582517 where: bonds (distance) C4'-P energy: -59.419 bonds (distance) P-C4' energy: -53.325 flat angles C4'-P-C4' energy: -56.656 flat angles P-C4'-P energy: -44.569 tors. eta vs tors. theta energy: -70.614 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -1010.785979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.785979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.385979 (E_RNA) where: Base-Base interactions energy: -595.628 where: short stacking energy: -264.620 Base-Backbone interact. energy: -0.800 local terms energy: -282.958105 where: bonds (distance) C4'-P energy: -53.289 bonds (distance) P-C4' energy: -52.626 flat angles C4'-P-C4' energy: -57.543 flat angles P-C4'-P energy: -43.393 tors. eta vs tors. theta energy: -76.108 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -933.159758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.159758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.359758 (E_RNA) where: Base-Base interactions energy: -538.557 where: short stacking energy: -229.770 Base-Backbone interact. energy: -0.835 local terms energy: -256.967720 where: bonds (distance) C4'-P energy: -55.971 bonds (distance) P-C4' energy: -48.889 flat angles C4'-P-C4' energy: -58.492 flat angles P-C4'-P energy: -39.648 tors. eta vs tors. theta energy: -53.968 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -899.315927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.315927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.315927 (E_RNA) where: Base-Base interactions energy: -513.812 where: short stacking energy: -220.720 Base-Backbone interact. energy: -0.548 local terms energy: -249.955917 where: bonds (distance) C4'-P energy: -46.139 bonds (distance) P-C4' energy: -49.949 flat angles C4'-P-C4' energy: -60.188 flat angles P-C4'-P energy: -34.312 tors. eta vs tors. theta energy: -59.368 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -840.487630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.487630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.287630 (E_RNA) where: Base-Base interactions energy: -464.586 where: short stacking energy: -182.114 Base-Backbone interact. energy: 0.793 local terms energy: -243.494108 where: bonds (distance) C4'-P energy: -50.476 bonds (distance) P-C4' energy: -54.204 flat angles C4'-P-C4' energy: -58.821 flat angles P-C4'-P energy: -33.692 tors. eta vs tors. theta energy: -46.301 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -832.334152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.334152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.334152 (E_RNA) where: Base-Base interactions energy: -481.724 where: short stacking energy: -202.593 Base-Backbone interact. energy: -0.436 local terms energy: -215.174452 where: bonds (distance) C4'-P energy: -35.068 bonds (distance) P-C4' energy: -36.571 flat angles C4'-P-C4' energy: -58.233 flat angles P-C4'-P energy: -34.986 tors. eta vs tors. theta energy: -50.316 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -743.478341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.478341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.678341 (E_RNA) where: Base-Base interactions energy: -421.128 where: short stacking energy: -165.956 Base-Backbone interact. energy: 2.717 local terms energy: -188.267879 where: bonds (distance) C4'-P energy: -39.646 bonds (distance) P-C4' energy: -46.821 flat angles C4'-P-C4' energy: -38.993 flat angles P-C4'-P energy: -28.878 tors. eta vs tors. theta energy: -33.930 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -751.403613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.403613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.403613 (E_RNA) where: Base-Base interactions energy: -407.823 where: short stacking energy: -186.830 Base-Backbone interact. energy: -0.309 local terms energy: -208.271781 where: bonds (distance) C4'-P energy: -45.912 bonds (distance) P-C4' energy: -44.516 flat angles C4'-P-C4' energy: -47.096 flat angles P-C4'-P energy: -25.521 tors. eta vs tors. theta energy: -45.227 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -706.520254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.520254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.120254 (E_RNA) where: Base-Base interactions energy: -391.046 where: short stacking energy: -157.288 Base-Backbone interact. energy: -1.332 local terms energy: -182.741467 where: bonds (distance) C4'-P energy: -43.154 bonds (distance) P-C4' energy: -44.937 flat angles C4'-P-C4' energy: -37.279 flat angles P-C4'-P energy: -26.842 tors. eta vs tors. theta energy: -30.529 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -1093.852853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.852853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.052853 (E_RNA) where: Base-Base interactions energy: -668.984 where: short stacking energy: -254.941 Base-Backbone interact. energy: -3.080 local terms energy: -284.989369 where: bonds (distance) C4'-P energy: -48.232 bonds (distance) P-C4' energy: -54.578 flat angles C4'-P-C4' energy: -65.402 flat angles P-C4'-P energy: -45.585 tors. eta vs tors. theta energy: -71.192 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -1021.031177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.031177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.831177 (E_RNA) where: Base-Base interactions energy: -619.775 where: short stacking energy: -272.937 Base-Backbone interact. energy: -1.327 local terms energy: -266.728915 where: bonds (distance) C4'-P energy: -47.885 bonds (distance) P-C4' energy: -53.374 flat angles C4'-P-C4' energy: -58.600 flat angles P-C4'-P energy: -34.357 tors. eta vs tors. theta energy: -72.513 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -989.300657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.300657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.300657 (E_RNA) where: Base-Base interactions energy: -584.149 where: short stacking energy: -237.479 Base-Backbone interact. energy: -1.626 local terms energy: -268.526488 where: bonds (distance) C4'-P energy: -41.949 bonds (distance) P-C4' energy: -56.303 flat angles C4'-P-C4' energy: -63.041 flat angles P-C4'-P energy: -44.866 tors. eta vs tors. theta energy: -62.367 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -964.124455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.124455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.924455 (E_RNA) where: Base-Base interactions energy: -550.155 where: short stacking energy: -246.330 Base-Backbone interact. energy: -0.069 local terms energy: -280.700083 where: bonds (distance) C4'-P energy: -60.157 bonds (distance) P-C4' energy: -56.835 flat angles C4'-P-C4' energy: -63.047 flat angles P-C4'-P energy: -32.050 tors. eta vs tors. theta energy: -68.611 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -923.381242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.381242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.381242 (E_RNA) where: Base-Base interactions energy: -526.045 where: short stacking energy: -225.046 Base-Backbone interact. energy: -0.454 local terms energy: -261.882353 where: bonds (distance) C4'-P energy: -49.993 bonds (distance) P-C4' energy: -52.683 flat angles C4'-P-C4' energy: -55.822 flat angles P-C4'-P energy: -41.938 tors. eta vs tors. theta energy: -61.446 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -862.683154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.683154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.483154 (E_RNA) where: Base-Base interactions energy: -483.463 where: short stacking energy: -224.125 Base-Backbone interact. energy: 3.977 local terms energy: -249.997440 where: bonds (distance) C4'-P energy: -43.586 bonds (distance) P-C4' energy: -54.421 flat angles C4'-P-C4' energy: -54.555 flat angles P-C4'-P energy: -34.094 tors. eta vs tors. theta energy: -63.341 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -842.385911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.385911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.585911 (E_RNA) where: Base-Base interactions energy: -477.094 where: short stacking energy: -196.138 Base-Backbone interact. energy: -0.178 local terms energy: -228.314239 where: bonds (distance) C4'-P energy: -48.553 bonds (distance) P-C4' energy: -49.746 flat angles C4'-P-C4' energy: -51.757 flat angles P-C4'-P energy: -33.055 tors. eta vs tors. theta energy: -45.203 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -780.263717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.263717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.063717 (E_RNA) where: Base-Base interactions energy: -425.647 where: short stacking energy: -184.290 Base-Backbone interact. energy: 0.295 local terms energy: -221.711685 where: bonds (distance) C4'-P energy: -49.629 bonds (distance) P-C4' energy: -48.404 flat angles C4'-P-C4' energy: -53.155 flat angles P-C4'-P energy: -34.059 tors. eta vs tors. theta energy: -36.465 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -742.330778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.330778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.330778 (E_RNA) where: Base-Base interactions energy: -395.735 where: short stacking energy: -158.093 Base-Backbone interact. energy: -0.574 local terms energy: -211.021006 where: bonds (distance) C4'-P energy: -36.225 bonds (distance) P-C4' energy: -54.522 flat angles C4'-P-C4' energy: -54.050 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -44.507 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -707.272579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.272579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.872579 (E_RNA) where: Base-Base interactions energy: -373.840 where: short stacking energy: -149.190 Base-Backbone interact. energy: -0.943 local terms energy: -201.088993 where: bonds (distance) C4'-P energy: -59.633 bonds (distance) P-C4' energy: -39.075 flat angles C4'-P-C4' energy: -30.312 flat angles P-C4'-P energy: -30.514 tors. eta vs tors. theta energy: -41.554 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -1085.746104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.746104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.746104 (E_RNA) where: Base-Base interactions energy: -651.217 where: short stacking energy: -246.219 Base-Backbone interact. energy: -3.584 local terms energy: -295.944431 where: bonds (distance) C4'-P energy: -55.015 bonds (distance) P-C4' energy: -61.328 flat angles C4'-P-C4' energy: -67.522 flat angles P-C4'-P energy: -47.025 tors. eta vs tors. theta energy: -65.054 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -1011.338888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.338888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.138888 (E_RNA) where: Base-Base interactions energy: -601.363 where: short stacking energy: -258.680 Base-Backbone interact. energy: -1.520 local terms energy: -275.256303 where: bonds (distance) C4'-P energy: -55.870 bonds (distance) P-C4' energy: -52.786 flat angles C4'-P-C4' energy: -58.604 flat angles P-C4'-P energy: -39.347 tors. eta vs tors. theta energy: -68.650 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -986.052313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.052313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.052313 (E_RNA) where: Base-Base interactions energy: -591.793 where: short stacking energy: -226.746 Base-Backbone interact. energy: -0.600 local terms energy: -258.658693 where: bonds (distance) C4'-P energy: -40.020 bonds (distance) P-C4' energy: -57.952 flat angles C4'-P-C4' energy: -60.533 flat angles P-C4'-P energy: -33.146 tors. eta vs tors. theta energy: -67.008 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -961.853912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.853912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.453912 (E_RNA) where: Base-Base interactions energy: -570.614 where: short stacking energy: -228.070 Base-Backbone interact. energy: -0.902 local terms energy: -258.938685 where: bonds (distance) C4'-P energy: -53.420 bonds (distance) P-C4' energy: -54.530 flat angles C4'-P-C4' energy: -55.538 flat angles P-C4'-P energy: -34.242 tors. eta vs tors. theta energy: -61.209 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -901.889385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.889385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.089385 (E_RNA) where: Base-Base interactions energy: -515.996 where: short stacking energy: -222.556 Base-Backbone interact. energy: 2.937 local terms energy: -252.030651 where: bonds (distance) C4'-P energy: -50.424 bonds (distance) P-C4' energy: -48.157 flat angles C4'-P-C4' energy: -59.717 flat angles P-C4'-P energy: -32.241 tors. eta vs tors. theta energy: -61.493 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -855.622620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.622620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.422620 (E_RNA) where: Base-Base interactions energy: -488.026 where: short stacking energy: -205.729 Base-Backbone interact. energy: -1.073 local terms energy: -233.323584 where: bonds (distance) C4'-P energy: -34.527 bonds (distance) P-C4' energy: -58.811 flat angles C4'-P-C4' energy: -56.452 flat angles P-C4'-P energy: -23.214 tors. eta vs tors. theta energy: -60.319 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -826.108037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.108037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.108037 (E_RNA) where: Base-Base interactions energy: -462.570 where: short stacking energy: -174.762 Base-Backbone interact. energy: -0.248 local terms energy: -228.289806 where: bonds (distance) C4'-P energy: -43.913 bonds (distance) P-C4' energy: -54.204 flat angles C4'-P-C4' energy: -50.250 flat angles P-C4'-P energy: -33.577 tors. eta vs tors. theta energy: -46.346 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -789.392138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.392138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.992138 (E_RNA) where: Base-Base interactions energy: -415.341 where: short stacking energy: -191.005 Base-Backbone interact. energy: 1.635 local terms energy: -244.285999 where: bonds (distance) C4'-P energy: -44.039 bonds (distance) P-C4' energy: -45.450 flat angles C4'-P-C4' energy: -57.131 flat angles P-C4'-P energy: -44.497 tors. eta vs tors. theta energy: -53.169 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -730.434163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.434163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.634163 (E_RNA) where: Base-Base interactions energy: -387.938 where: short stacking energy: -156.477 Base-Backbone interact. energy: 1.314 local terms energy: -207.010850 where: bonds (distance) C4'-P energy: -39.693 bonds (distance) P-C4' energy: -48.870 flat angles C4'-P-C4' energy: -48.492 flat angles P-C4'-P energy: -38.777 tors. eta vs tors. theta energy: -31.178 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -735.508963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.508963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.308963 (E_RNA) where: Base-Base interactions energy: -403.060 where: short stacking energy: -180.190 Base-Backbone interact. energy: -1.441 local terms energy: -206.807533 where: bonds (distance) C4'-P energy: -44.214 bonds (distance) P-C4' energy: -43.537 flat angles C4'-P-C4' energy: -41.727 flat angles P-C4'-P energy: -35.900 tors. eta vs tors. theta energy: -41.429 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -1100.526245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.526245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.126245 (E_RNA) where: Base-Base interactions energy: -675.887 where: short stacking energy: -262.710 Base-Backbone interact. energy: 0.277 local terms energy: -293.516295 where: bonds (distance) C4'-P energy: -46.092 bonds (distance) P-C4' energy: -53.762 flat angles C4'-P-C4' energy: -64.335 flat angles P-C4'-P energy: -48.904 tors. eta vs tors. theta energy: -80.424 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -986.030841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.030841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.830841 (E_RNA) where: Base-Base interactions energy: -580.334 where: short stacking energy: -252.919 Base-Backbone interact. energy: -1.483 local terms energy: -271.013790 where: bonds (distance) C4'-P energy: -55.836 bonds (distance) P-C4' energy: -49.945 flat angles C4'-P-C4' energy: -58.939 flat angles P-C4'-P energy: -40.778 tors. eta vs tors. theta energy: -65.516 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -1006.492544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.492544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.492544 (E_RNA) where: Base-Base interactions energy: -583.931 where: short stacking energy: -245.083 Base-Backbone interact. energy: -1.476 local terms energy: -286.085869 where: bonds (distance) C4'-P energy: -52.639 bonds (distance) P-C4' energy: -58.012 flat angles C4'-P-C4' energy: -59.877 flat angles P-C4'-P energy: -47.578 tors. eta vs tors. theta energy: -67.980 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -925.974789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.974789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.374789 (E_RNA) where: Base-Base interactions energy: -537.840 where: short stacking energy: -215.155 Base-Backbone interact. energy: 0.151 local terms energy: -258.686149 where: bonds (distance) C4'-P energy: -51.241 bonds (distance) P-C4' energy: -60.091 flat angles C4'-P-C4' energy: -52.878 flat angles P-C4'-P energy: -36.282 tors. eta vs tors. theta energy: -58.194 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -931.077127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.077127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.877127 (E_RNA) where: Base-Base interactions energy: -540.351 where: short stacking energy: -233.034 Base-Backbone interact. energy: -0.371 local terms energy: -257.155021 where: bonds (distance) C4'-P energy: -46.038 bonds (distance) P-C4' energy: -48.709 flat angles C4'-P-C4' energy: -56.444 flat angles P-C4'-P energy: -36.179 tors. eta vs tors. theta energy: -69.786 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -851.118539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.118539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.318539 (E_RNA) where: Base-Base interactions energy: -470.689 where: short stacking energy: -194.883 Base-Backbone interact. energy: -2.143 local terms energy: -241.486573 where: bonds (distance) C4'-P energy: -49.100 bonds (distance) P-C4' energy: -53.422 flat angles C4'-P-C4' energy: -57.788 flat angles P-C4'-P energy: -35.734 tors. eta vs tors. theta energy: -45.442 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -814.925184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.925184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.125184 (E_RNA) where: Base-Base interactions energy: -467.428 where: short stacking energy: -177.670 Base-Backbone interact. energy: -1.297 local terms energy: -209.399888 where: bonds (distance) C4'-P energy: -34.668 bonds (distance) P-C4' energy: -39.840 flat angles C4'-P-C4' energy: -55.398 flat angles P-C4'-P energy: -33.319 tors. eta vs tors. theta energy: -46.174 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -762.294046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.294046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.894046 (E_RNA) where: Base-Base interactions energy: -420.817 where: short stacking energy: -185.473 Base-Backbone interact. energy: -1.101 local terms energy: -208.975955 where: bonds (distance) C4'-P energy: -48.004 bonds (distance) P-C4' energy: -45.516 flat angles C4'-P-C4' energy: -44.426 flat angles P-C4'-P energy: -25.720 tors. eta vs tors. theta energy: -45.310 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -731.796033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.796033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.796033 (E_RNA) where: Base-Base interactions energy: -394.765 where: short stacking energy: -161.966 Base-Backbone interact. energy: -0.704 local terms energy: -210.327552 where: bonds (distance) C4'-P energy: -40.343 bonds (distance) P-C4' energy: -48.193 flat angles C4'-P-C4' energy: -45.222 flat angles P-C4'-P energy: -33.025 tors. eta vs tors. theta energy: -43.545 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -743.553006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.553006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.753006 (E_RNA) where: Base-Base interactions energy: -392.457 where: short stacking energy: -173.662 Base-Backbone interact. energy: 3.680 local terms energy: -217.975812 where: bonds (distance) C4'-P energy: -45.798 bonds (distance) P-C4' energy: -44.630 flat angles C4'-P-C4' energy: -56.790 flat angles P-C4'-P energy: -26.883 tors. eta vs tors. theta energy: -43.874 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -1097.257936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.257936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.457936 (E_RNA) where: Base-Base interactions energy: -668.223 where: short stacking energy: -256.638 Base-Backbone interact. energy: 1.680 local terms energy: -293.914633 where: bonds (distance) C4'-P energy: -53.603 bonds (distance) P-C4' energy: -63.657 flat angles C4'-P-C4' energy: -67.269 flat angles P-C4'-P energy: -38.756 tors. eta vs tors. theta energy: -70.629 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -1009.076949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.076949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.876949 (E_RNA) where: Base-Base interactions energy: -609.914 where: short stacking energy: -270.876 Base-Backbone interact. energy: -0.382 local terms energy: -265.580415 where: bonds (distance) C4'-P energy: -49.536 bonds (distance) P-C4' energy: -52.924 flat angles C4'-P-C4' energy: -54.042 flat angles P-C4'-P energy: -39.818 tors. eta vs tors. theta energy: -69.260 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -990.329515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.329515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.329515 (E_RNA) where: Base-Base interactions energy: -569.362 where: short stacking energy: -247.055 Base-Backbone interact. energy: 0.046 local terms energy: -286.013452 where: bonds (distance) C4'-P energy: -58.149 bonds (distance) P-C4' energy: -55.990 flat angles C4'-P-C4' energy: -58.244 flat angles P-C4'-P energy: -34.568 tors. eta vs tors. theta energy: -79.062 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -963.088625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.088625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.888625 (E_RNA) where: Base-Base interactions energy: -555.973 where: short stacking energy: -241.229 Base-Backbone interact. energy: -0.610 local terms energy: -273.305441 where: bonds (distance) C4'-P energy: -59.981 bonds (distance) P-C4' energy: -61.287 flat angles C4'-P-C4' energy: -56.604 flat angles P-C4'-P energy: -34.291 tors. eta vs tors. theta energy: -61.143 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -911.927066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.927066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.127066 (E_RNA) where: Base-Base interactions energy: -508.421 where: short stacking energy: -226.259 Base-Backbone interact. energy: -1.339 local terms energy: -265.367207 where: bonds (distance) C4'-P energy: -46.159 bonds (distance) P-C4' energy: -59.766 flat angles C4'-P-C4' energy: -60.871 flat angles P-C4'-P energy: -38.262 tors. eta vs tors. theta energy: -60.309 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -908.479549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.479549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.679549 (E_RNA) where: Base-Base interactions energy: -532.357 where: short stacking energy: -202.318 Base-Backbone interact. energy: -0.824 local terms energy: -238.498533 where: bonds (distance) C4'-P energy: -33.727 bonds (distance) P-C4' energy: -53.159 flat angles C4'-P-C4' energy: -53.162 flat angles P-C4'-P energy: -41.788 tors. eta vs tors. theta energy: -56.662 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -809.499730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.499730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.699730 (E_RNA) where: Base-Base interactions energy: -448.788 where: short stacking energy: -195.015 Base-Backbone interact. energy: -0.464 local terms energy: -232.447609 where: bonds (distance) C4'-P energy: -51.660 bonds (distance) P-C4' energy: -53.238 flat angles C4'-P-C4' energy: -46.354 flat angles P-C4'-P energy: -28.064 tors. eta vs tors. theta energy: -53.131 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -750.375303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.375303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.575303 (E_RNA) where: Base-Base interactions energy: -402.288 where: short stacking energy: -169.697 Base-Backbone interact. energy: 5.138 local terms energy: -216.425686 where: bonds (distance) C4'-P energy: -50.322 bonds (distance) P-C4' energy: -40.721 flat angles C4'-P-C4' energy: -54.521 flat angles P-C4'-P energy: -33.756 tors. eta vs tors. theta energy: -37.105 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -732.875029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.875029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.075029 (E_RNA) where: Base-Base interactions energy: -412.428 where: short stacking energy: -179.273 Base-Backbone interact. energy: 1.592 local terms energy: -194.239405 where: bonds (distance) C4'-P energy: -39.924 bonds (distance) P-C4' energy: -47.924 flat angles C4'-P-C4' energy: -37.189 flat angles P-C4'-P energy: -29.062 tors. eta vs tors. theta energy: -40.139 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -731.546431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.546431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.746431 (E_RNA) where: Base-Base interactions energy: -408.034 where: short stacking energy: -170.638 Base-Backbone interact. energy: 0.441 local terms energy: -187.154045 where: bonds (distance) C4'-P energy: -41.442 bonds (distance) P-C4' energy: -39.235 flat angles C4'-P-C4' energy: -51.924 flat angles P-C4'-P energy: -18.585 tors. eta vs tors. theta energy: -35.968 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -1076.573854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.573854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.773854 (E_RNA) where: Base-Base interactions energy: -655.153 where: short stacking energy: -267.230 Base-Backbone interact. energy: -0.974 local terms energy: -283.647716 where: bonds (distance) C4'-P energy: -45.855 bonds (distance) P-C4' energy: -62.905 flat angles C4'-P-C4' energy: -57.404 flat angles P-C4'-P energy: -44.752 tors. eta vs tors. theta energy: -72.731 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -991.244221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.244221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.444221 (E_RNA) where: Base-Base interactions energy: -588.502 where: short stacking energy: -255.506 Base-Backbone interact. energy: 2.539 local terms energy: -268.481341 where: bonds (distance) C4'-P energy: -50.760 bonds (distance) P-C4' energy: -57.448 flat angles C4'-P-C4' energy: -60.543 flat angles P-C4'-P energy: -34.300 tors. eta vs tors. theta energy: -65.430 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -1001.709203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.709203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.909203 (E_RNA) where: Base-Base interactions energy: -595.644 where: short stacking energy: -239.082 Base-Backbone interact. energy: -1.738 local terms energy: -267.526358 where: bonds (distance) C4'-P energy: -58.139 bonds (distance) P-C4' energy: -55.004 flat angles C4'-P-C4' energy: -52.720 flat angles P-C4'-P energy: -32.775 tors. eta vs tors. theta energy: -68.888 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -958.906300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.906300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.506300 (E_RNA) where: Base-Base interactions energy: -552.571 where: short stacking energy: -243.508 Base-Backbone interact. energy: -1.624 local terms energy: -273.311164 where: bonds (distance) C4'-P energy: -48.494 bonds (distance) P-C4' energy: -60.611 flat angles C4'-P-C4' energy: -59.305 flat angles P-C4'-P energy: -39.966 tors. eta vs tors. theta energy: -64.934 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -913.369969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.369969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.569970 (E_RNA) where: Base-Base interactions energy: -526.208 where: short stacking energy: -226.761 Base-Backbone interact. energy: -0.680 local terms energy: -249.681823 where: bonds (distance) C4'-P energy: -55.681 bonds (distance) P-C4' energy: -52.560 flat angles C4'-P-C4' energy: -51.136 flat angles P-C4'-P energy: -30.435 tors. eta vs tors. theta energy: -59.870 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -915.350915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.350915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.550915 (E_RNA) where: Base-Base interactions energy: -524.050 where: short stacking energy: -232.506 Base-Backbone interact. energy: -1.900 local terms energy: -252.600970 where: bonds (distance) C4'-P energy: -51.031 bonds (distance) P-C4' energy: -45.461 flat angles C4'-P-C4' energy: -58.673 flat angles P-C4'-P energy: -35.483 tors. eta vs tors. theta energy: -61.952 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -814.384531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.384531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.584531 (E_RNA) where: Base-Base interactions energy: -455.620 where: short stacking energy: -198.115 Base-Backbone interact. energy: 0.353 local terms energy: -231.317954 where: bonds (distance) C4'-P energy: -45.424 bonds (distance) P-C4' energy: -49.423 flat angles C4'-P-C4' energy: -45.067 flat angles P-C4'-P energy: -38.038 tors. eta vs tors. theta energy: -53.366 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -776.117930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.117930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.117930 (E_RNA) where: Base-Base interactions energy: -425.338 where: short stacking energy: -189.013 Base-Backbone interact. energy: 0.985 local terms energy: -216.764804 where: bonds (distance) C4'-P energy: -51.444 bonds (distance) P-C4' energy: -49.005 flat angles C4'-P-C4' energy: -42.384 flat angles P-C4'-P energy: -32.062 tors. eta vs tors. theta energy: -41.870 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -745.494253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.494253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.694253 (E_RNA) where: Base-Base interactions energy: -398.955 where: short stacking energy: -170.763 Base-Backbone interact. energy: -0.508 local terms energy: -218.230931 where: bonds (distance) C4'-P energy: -41.527 bonds (distance) P-C4' energy: -46.984 flat angles C4'-P-C4' energy: -43.855 flat angles P-C4'-P energy: -40.407 tors. eta vs tors. theta energy: -45.459 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -721.865924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.865924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.665924 (E_RNA) where: Base-Base interactions energy: -393.795 where: short stacking energy: -174.078 Base-Backbone interact. energy: -1.501 local terms energy: -193.370772 where: bonds (distance) C4'-P energy: -38.445 bonds (distance) P-C4' energy: -36.628 flat angles C4'-P-C4' energy: -48.076 flat angles P-C4'-P energy: -37.326 tors. eta vs tors. theta energy: -32.895 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -1072.641328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.641328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.841328 (E_RNA) where: Base-Base interactions energy: -637.197 where: short stacking energy: -247.248 Base-Backbone interact. energy: -3.185 local terms energy: -295.459264 where: bonds (distance) C4'-P energy: -60.421 bonds (distance) P-C4' energy: -56.120 flat angles C4'-P-C4' energy: -62.968 flat angles P-C4'-P energy: -38.237 tors. eta vs tors. theta energy: -77.713 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -1013.961946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.961946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.761946 (E_RNA) where: Base-Base interactions energy: -607.113 where: short stacking energy: -253.655 Base-Backbone interact. energy: -0.585 local terms energy: -273.063722 where: bonds (distance) C4'-P energy: -59.159 bonds (distance) P-C4' energy: -50.117 flat angles C4'-P-C4' energy: -62.658 flat angles P-C4'-P energy: -30.863 tors. eta vs tors. theta energy: -70.267 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -986.830605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.830605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.830605 (E_RNA) where: Base-Base interactions energy: -595.225 where: short stacking energy: -261.553 Base-Backbone interact. energy: -1.836 local terms energy: -254.769536 where: bonds (distance) C4'-P energy: -51.056 bonds (distance) P-C4' energy: -41.333 flat angles C4'-P-C4' energy: -62.445 flat angles P-C4'-P energy: -31.658 tors. eta vs tors. theta energy: -68.278 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -945.941119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.941119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.141119 (E_RNA) where: Base-Base interactions energy: -536.243 where: short stacking energy: -236.585 Base-Backbone interact. energy: -0.827 local terms energy: -272.070679 where: bonds (distance) C4'-P energy: -57.668 bonds (distance) P-C4' energy: -50.955 flat angles C4'-P-C4' energy: -57.731 flat angles P-C4'-P energy: -39.270 tors. eta vs tors. theta energy: -66.447 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -900.543002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.543002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.743002 (E_RNA) where: Base-Base interactions energy: -513.162 where: short stacking energy: -223.854 Base-Backbone interact. energy: -1.997 local terms energy: -248.584659 where: bonds (distance) C4'-P energy: -42.117 bonds (distance) P-C4' energy: -48.742 flat angles C4'-P-C4' energy: -60.641 flat angles P-C4'-P energy: -38.202 tors. eta vs tors. theta energy: -58.882 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -877.563481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.563481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.163481 (E_RNA) where: Base-Base interactions energy: -509.164 where: short stacking energy: -208.966 Base-Backbone interact. energy: 2.782 local terms energy: -239.781532 where: bonds (distance) C4'-P energy: -50.494 bonds (distance) P-C4' energy: -47.876 flat angles C4'-P-C4' energy: -54.758 flat angles P-C4'-P energy: -35.594 tors. eta vs tors. theta energy: -51.060 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -818.288583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.288583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.288583 (E_RNA) where: Base-Base interactions energy: -452.646 where: short stacking energy: -175.982 Base-Backbone interact. energy: -1.112 local terms energy: -229.530710 where: bonds (distance) C4'-P energy: -50.077 bonds (distance) P-C4' energy: -41.418 flat angles C4'-P-C4' energy: -60.010 flat angles P-C4'-P energy: -33.341 tors. eta vs tors. theta energy: -44.685 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -768.359141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.359141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.359141 (E_RNA) where: Base-Base interactions energy: -424.443 where: short stacking energy: -175.576 Base-Backbone interact. energy: -0.690 local terms energy: -208.226129 where: bonds (distance) C4'-P energy: -45.322 bonds (distance) P-C4' energy: -48.456 flat angles C4'-P-C4' energy: -35.226 flat angles P-C4'-P energy: -35.925 tors. eta vs tors. theta energy: -43.296 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -746.111076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.111076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.711076 (E_RNA) where: Base-Base interactions energy: -403.084 where: short stacking energy: -177.816 Base-Backbone interact. energy: 0.541 local terms energy: -212.167488 where: bonds (distance) C4'-P energy: -44.457 bonds (distance) P-C4' energy: -44.454 flat angles C4'-P-C4' energy: -44.465 flat angles P-C4'-P energy: -31.887 tors. eta vs tors. theta energy: -46.904 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -707.378165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.378165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.378165 (E_RNA) where: Base-Base interactions energy: -382.507 where: short stacking energy: -159.269 Base-Backbone interact. energy: 0.322 local terms energy: -199.192649 where: bonds (distance) C4'-P energy: -50.349 bonds (distance) P-C4' energy: -45.527 flat angles C4'-P-C4' energy: -45.208 flat angles P-C4'-P energy: -25.849 tors. eta vs tors. theta energy: -32.260 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -1083.997755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.997755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.997755 (E_RNA) where: Base-Base interactions energy: -650.668 where: short stacking energy: -258.469 Base-Backbone interact. energy: 1.049 local terms energy: -299.379091 where: bonds (distance) C4'-P energy: -65.491 bonds (distance) P-C4' energy: -58.604 flat angles C4'-P-C4' energy: -56.286 flat angles P-C4'-P energy: -43.564 tors. eta vs tors. theta energy: -75.434 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -1006.718917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.718917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.718917 (E_RNA) where: Base-Base interactions energy: -603.962 where: short stacking energy: -251.356 Base-Backbone interact. energy: -0.906 local terms energy: -266.851484 where: bonds (distance) C4'-P energy: -48.033 bonds (distance) P-C4' energy: -59.575 flat angles C4'-P-C4' energy: -57.961 flat angles P-C4'-P energy: -41.703 tors. eta vs tors. theta energy: -59.579 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -1007.675567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.675567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.875567 (E_RNA) where: Base-Base interactions energy: -572.416 where: short stacking energy: -240.413 Base-Backbone interact. energy: -1.659 local terms energy: -296.801237 where: bonds (distance) C4'-P energy: -57.377 bonds (distance) P-C4' energy: -59.719 flat angles C4'-P-C4' energy: -63.987 flat angles P-C4'-P energy: -45.093 tors. eta vs tors. theta energy: -70.624 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -975.882960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.882960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.882960 (E_RNA) where: Base-Base interactions energy: -561.607 where: short stacking energy: -253.452 Base-Backbone interact. energy: -0.140 local terms energy: -279.136130 where: bonds (distance) C4'-P energy: -53.375 bonds (distance) P-C4' energy: -49.278 flat angles C4'-P-C4' energy: -57.772 flat angles P-C4'-P energy: -41.615 tors. eta vs tors. theta energy: -77.097 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -895.174686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.174686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.174686 (E_RNA) where: Base-Base interactions energy: -504.603 where: short stacking energy: -220.337 Base-Backbone interact. energy: -0.296 local terms energy: -255.275988 where: bonds (distance) C4'-P energy: -58.095 bonds (distance) P-C4' energy: -46.245 flat angles C4'-P-C4' energy: -55.259 flat angles P-C4'-P energy: -37.895 tors. eta vs tors. theta energy: -57.782 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -875.328078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.328078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.728078 (E_RNA) where: Base-Base interactions energy: -498.106 where: short stacking energy: -211.841 Base-Backbone interact. energy: 1.049 local terms energy: -248.671194 where: bonds (distance) C4'-P energy: -42.433 bonds (distance) P-C4' energy: -50.737 flat angles C4'-P-C4' energy: -54.873 flat angles P-C4'-P energy: -38.992 tors. eta vs tors. theta energy: -61.637 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -792.883661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.883661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.483661 (E_RNA) where: Base-Base interactions energy: -452.736 where: short stacking energy: -181.759 Base-Backbone interact. energy: 3.277 local terms energy: -212.024683 where: bonds (distance) C4'-P energy: -45.446 bonds (distance) P-C4' energy: -48.901 flat angles C4'-P-C4' energy: -55.028 flat angles P-C4'-P energy: -20.619 tors. eta vs tors. theta energy: -42.031 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -798.355526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.355526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.355526 (E_RNA) where: Base-Base interactions energy: -430.357 where: short stacking energy: -183.505 Base-Backbone interact. energy: 0.851 local terms energy: -233.849176 where: bonds (distance) C4'-P energy: -52.456 bonds (distance) P-C4' energy: -45.010 flat angles C4'-P-C4' energy: -44.061 flat angles P-C4'-P energy: -38.987 tors. eta vs tors. theta energy: -53.335 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -753.639736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.639736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.439736 (E_RNA) where: Base-Base interactions energy: -423.202 where: short stacking energy: -177.560 Base-Backbone interact. energy: -1.652 local terms energy: -195.585961 where: bonds (distance) C4'-P energy: -37.759 bonds (distance) P-C4' energy: -36.622 flat angles C4'-P-C4' energy: -55.511 flat angles P-C4'-P energy: -27.855 tors. eta vs tors. theta energy: -37.839 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -696.695891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.695891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.695891 (E_RNA) where: Base-Base interactions energy: -390.831 where: short stacking energy: -155.095 Base-Backbone interact. energy: -0.928 local terms energy: -169.936882 where: bonds (distance) C4'-P energy: -25.268 bonds (distance) P-C4' energy: -46.263 flat angles C4'-P-C4' energy: -48.332 flat angles P-C4'-P energy: -24.744 tors. eta vs tors. theta energy: -25.330 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -1065.519433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.519433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.719433 (E_RNA) where: Base-Base interactions energy: -641.327 where: short stacking energy: -267.141 Base-Backbone interact. energy: 1.046 local terms energy: -288.438703 where: bonds (distance) C4'-P energy: -48.205 bonds (distance) P-C4' energy: -57.676 flat angles C4'-P-C4' energy: -61.364 flat angles P-C4'-P energy: -44.190 tors. eta vs tors. theta energy: -77.004 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -998.441735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.441735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.641735 (E_RNA) where: Base-Base interactions energy: -595.586 where: short stacking energy: -239.767 Base-Backbone interact. energy: 1.840 local terms energy: -267.895779 where: bonds (distance) C4'-P energy: -55.286 bonds (distance) P-C4' energy: -54.425 flat angles C4'-P-C4' energy: -63.367 flat angles P-C4'-P energy: -37.120 tors. eta vs tors. theta energy: -57.698 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -983.936332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.936332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.136332 (E_RNA) where: Base-Base interactions energy: -574.827 where: short stacking energy: -226.120 Base-Backbone interact. energy: -1.163 local terms energy: -271.146655 where: bonds (distance) C4'-P energy: -56.316 bonds (distance) P-C4' energy: -56.399 flat angles C4'-P-C4' energy: -58.616 flat angles P-C4'-P energy: -34.903 tors. eta vs tors. theta energy: -64.912 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -961.023036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.023036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.223036 (E_RNA) where: Base-Base interactions energy: -562.588 where: short stacking energy: -225.847 Base-Backbone interact. energy: -2.200 local terms energy: -259.435713 where: bonds (distance) C4'-P energy: -59.727 bonds (distance) P-C4' energy: -51.367 flat angles C4'-P-C4' energy: -49.275 flat angles P-C4'-P energy: -33.862 tors. eta vs tors. theta energy: -65.204 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -902.397046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.397046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.197046 (E_RNA) where: Base-Base interactions energy: -515.374 where: short stacking energy: -215.852 Base-Backbone interact. energy: -0.875 local terms energy: -252.948650 where: bonds (distance) C4'-P energy: -48.602 bonds (distance) P-C4' energy: -48.986 flat angles C4'-P-C4' energy: -56.258 flat angles P-C4'-P energy: -36.659 tors. eta vs tors. theta energy: -62.444 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -886.461097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.461097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.661097 (E_RNA) where: Base-Base interactions energy: -506.456 where: short stacking energy: -226.620 Base-Backbone interact. energy: 0.527 local terms energy: -243.731782 where: bonds (distance) C4'-P energy: -46.236 bonds (distance) P-C4' energy: -55.727 flat angles C4'-P-C4' energy: -46.865 flat angles P-C4'-P energy: -34.026 tors. eta vs tors. theta energy: -60.877 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -819.539431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.539431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.739431 (E_RNA) where: Base-Base interactions energy: -440.813 where: short stacking energy: -190.772 Base-Backbone interact. energy: -0.567 local terms energy: -241.359512 where: bonds (distance) C4'-P energy: -47.922 bonds (distance) P-C4' energy: -55.059 flat angles C4'-P-C4' energy: -55.137 flat angles P-C4'-P energy: -35.635 tors. eta vs tors. theta energy: -47.606 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -778.804435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.804435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.804435 (E_RNA) where: Base-Base interactions energy: -447.153 where: short stacking energy: -194.751 Base-Backbone interact. energy: 0.538 local terms energy: -197.189089 where: bonds (distance) C4'-P energy: -45.919 bonds (distance) P-C4' energy: -35.111 flat angles C4'-P-C4' energy: -40.072 flat angles P-C4'-P energy: -32.184 tors. eta vs tors. theta energy: -43.903 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -765.759449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.759449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.559449 (E_RNA) where: Base-Base interactions energy: -410.004 where: short stacking energy: -186.537 Base-Backbone interact. energy: -0.463 local terms energy: -222.091849 where: bonds (distance) C4'-P energy: -42.281 bonds (distance) P-C4' energy: -50.300 flat angles C4'-P-C4' energy: -50.004 flat angles P-C4'-P energy: -37.698 tors. eta vs tors. theta energy: -41.808 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -703.476142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.476142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.476142 (E_RNA) where: Base-Base interactions energy: -392.525 where: short stacking energy: -161.251 Base-Backbone interact. energy: -1.166 local terms energy: -174.785939 where: bonds (distance) C4'-P energy: -36.879 bonds (distance) P-C4' energy: -40.452 flat angles C4'-P-C4' energy: -40.623 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -34.191 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -1059.390649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.390649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.590649 (E_RNA) where: Base-Base interactions energy: -643.702 where: short stacking energy: -265.152 Base-Backbone interact. energy: -1.502 local terms energy: -277.386731 where: bonds (distance) C4'-P energy: -52.787 bonds (distance) P-C4' energy: -48.341 flat angles C4'-P-C4' energy: -49.966 flat angles P-C4'-P energy: -42.762 tors. eta vs tors. theta energy: -83.531 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -1027.084265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.084265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.084265 (E_RNA) where: Base-Base interactions energy: -614.068 where: short stacking energy: -240.531 Base-Backbone interact. energy: -1.168 local terms energy: -276.848509 where: bonds (distance) C4'-P energy: -50.388 bonds (distance) P-C4' energy: -56.888 flat angles C4'-P-C4' energy: -62.562 flat angles P-C4'-P energy: -39.938 tors. eta vs tors. theta energy: -67.073 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -996.711326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.711326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.711326 (E_RNA) where: Base-Base interactions energy: -588.449 where: short stacking energy: -261.203 Base-Backbone interact. energy: 0.121 local terms energy: -273.383456 where: bonds (distance) C4'-P energy: -54.069 bonds (distance) P-C4' energy: -47.359 flat angles C4'-P-C4' energy: -60.520 flat angles P-C4'-P energy: -38.633 tors. eta vs tors. theta energy: -72.803 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -974.015461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.015461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.215461 (E_RNA) where: Base-Base interactions energy: -563.976 where: short stacking energy: -239.991 Base-Backbone interact. energy: -1.096 local terms energy: -272.143279 where: bonds (distance) C4'-P energy: -48.658 bonds (distance) P-C4' energy: -58.231 flat angles C4'-P-C4' energy: -56.825 flat angles P-C4'-P energy: -33.629 tors. eta vs tors. theta energy: -74.800 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -912.300643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.300643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.300643 (E_RNA) where: Base-Base interactions energy: -516.892 where: short stacking energy: -215.101 Base-Backbone interact. energy: -1.837 local terms energy: -258.571106 where: bonds (distance) C4'-P energy: -50.282 bonds (distance) P-C4' energy: -45.946 flat angles C4'-P-C4' energy: -57.945 flat angles P-C4'-P energy: -40.156 tors. eta vs tors. theta energy: -64.242 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -891.939409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.939409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.939409 (E_RNA) where: Base-Base interactions energy: -491.754 where: short stacking energy: -223.269 Base-Backbone interact. energy: -1.713 local terms energy: -263.472884 where: bonds (distance) C4'-P energy: -54.035 bonds (distance) P-C4' energy: -52.867 flat angles C4'-P-C4' energy: -52.176 flat angles P-C4'-P energy: -38.274 tors. eta vs tors. theta energy: -66.121 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -794.171478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.171478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.371478 (E_RNA) where: Base-Base interactions energy: -431.276 where: short stacking energy: -177.181 Base-Backbone interact. energy: -2.071 local terms energy: -224.024913 where: bonds (distance) C4'-P energy: -46.794 bonds (distance) P-C4' energy: -47.289 flat angles C4'-P-C4' energy: -53.827 flat angles P-C4'-P energy: -24.786 tors. eta vs tors. theta energy: -51.330 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -754.889406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.889406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.689406 (E_RNA) where: Base-Base interactions energy: -426.239 where: short stacking energy: -180.882 Base-Backbone interact. energy: -0.598 local terms energy: -194.852239 where: bonds (distance) C4'-P energy: -43.229 bonds (distance) P-C4' energy: -40.558 flat angles C4'-P-C4' energy: -48.338 flat angles P-C4'-P energy: -25.657 tors. eta vs tors. theta energy: -37.071 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -750.088287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.088287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.688287 (E_RNA) where: Base-Base interactions energy: -404.339 where: short stacking energy: -160.718 Base-Backbone interact. energy: 1.048 local terms energy: -215.396799 where: bonds (distance) C4'-P energy: -38.422 bonds (distance) P-C4' energy: -54.354 flat angles C4'-P-C4' energy: -58.562 flat angles P-C4'-P energy: -32.102 tors. eta vs tors. theta energy: -31.957 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -725.377232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.377232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.977232 (E_RNA) where: Base-Base interactions energy: -398.107 where: short stacking energy: -174.652 Base-Backbone interact. energy: -0.463 local terms energy: -195.407787 where: bonds (distance) C4'-P energy: -31.885 bonds (distance) P-C4' energy: -44.105 flat angles C4'-P-C4' energy: -49.501 flat angles P-C4'-P energy: -27.553 tors. eta vs tors. theta energy: -42.364 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -1063.281128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.281128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.881128 (E_RNA) where: Base-Base interactions energy: -645.163 where: short stacking energy: -267.938 Base-Backbone interact. energy: -0.748 local terms energy: -285.970039 where: bonds (distance) C4'-P energy: -64.238 bonds (distance) P-C4' energy: -50.572 flat angles C4'-P-C4' energy: -60.723 flat angles P-C4'-P energy: -38.228 tors. eta vs tors. theta energy: -72.209 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -1010.058740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.058740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.658740 (E_RNA) where: Base-Base interactions energy: -607.785 where: short stacking energy: -247.111 Base-Backbone interact. energy: -0.384 local terms energy: -270.489705 where: bonds (distance) C4'-P energy: -54.975 bonds (distance) P-C4' energy: -54.119 flat angles C4'-P-C4' energy: -61.634 flat angles P-C4'-P energy: -25.921 tors. eta vs tors. theta energy: -73.841 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -985.703534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.703534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.703534 (E_RNA) where: Base-Base interactions energy: -582.554 where: short stacking energy: -250.944 Base-Backbone interact. energy: -0.128 local terms energy: -268.021791 where: bonds (distance) C4'-P energy: -52.051 bonds (distance) P-C4' energy: -46.326 flat angles C4'-P-C4' energy: -62.047 flat angles P-C4'-P energy: -38.914 tors. eta vs tors. theta energy: -68.683 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -969.172111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.172111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.172111 (E_RNA) where: Base-Base interactions energy: -561.593 where: short stacking energy: -221.265 Base-Backbone interact. energy: 1.149 local terms energy: -273.728779 where: bonds (distance) C4'-P energy: -55.469 bonds (distance) P-C4' energy: -47.986 flat angles C4'-P-C4' energy: -54.805 flat angles P-C4'-P energy: -48.322 tors. eta vs tors. theta energy: -67.146 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -907.268113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.268113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.468113 (E_RNA) where: Base-Base interactions energy: -522.498 where: short stacking energy: -217.136 Base-Backbone interact. energy: 0.812 local terms energy: -257.782257 where: bonds (distance) C4'-P energy: -56.965 bonds (distance) P-C4' energy: -48.564 flat angles C4'-P-C4' energy: -55.573 flat angles P-C4'-P energy: -40.479 tors. eta vs tors. theta energy: -56.202 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -892.686037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.686037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.486037 (E_RNA) where: Base-Base interactions energy: -499.846 where: short stacking energy: -218.334 Base-Backbone interact. energy: -0.689 local terms energy: -258.951657 where: bonds (distance) C4'-P energy: -52.584 bonds (distance) P-C4' energy: -53.492 flat angles C4'-P-C4' energy: -53.696 flat angles P-C4'-P energy: -32.447 tors. eta vs tors. theta energy: -66.732 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -803.898624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.898624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.098624 (E_RNA) where: Base-Base interactions energy: -433.436 where: short stacking energy: -184.161 Base-Backbone interact. energy: -1.004 local terms energy: -232.657925 where: bonds (distance) C4'-P energy: -45.575 bonds (distance) P-C4' energy: -50.426 flat angles C4'-P-C4' energy: -58.738 flat angles P-C4'-P energy: -35.134 tors. eta vs tors. theta energy: -42.784 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -769.267383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.267383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.867383 (E_RNA) where: Base-Base interactions energy: -424.144 where: short stacking energy: -171.133 Base-Backbone interact. energy: -0.399 local terms energy: -213.324384 where: bonds (distance) C4'-P energy: -46.978 bonds (distance) P-C4' energy: -44.047 flat angles C4'-P-C4' energy: -50.399 flat angles P-C4'-P energy: -33.294 tors. eta vs tors. theta energy: -38.606 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -745.125134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.125134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.725134 (E_RNA) where: Base-Base interactions energy: -415.277 where: short stacking energy: -176.244 Base-Backbone interact. energy: 1.529 local terms energy: -199.977463 where: bonds (distance) C4'-P energy: -38.550 bonds (distance) P-C4' energy: -41.912 flat angles C4'-P-C4' energy: -51.225 flat angles P-C4'-P energy: -21.333 tors. eta vs tors. theta energy: -46.958 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -743.407205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.407205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.407205 (E_RNA) where: Base-Base interactions energy: -387.365 where: short stacking energy: -160.175 Base-Backbone interact. energy: 0.245 local terms energy: -221.287151 where: bonds (distance) C4'-P energy: -38.990 bonds (distance) P-C4' energy: -48.882 flat angles C4'-P-C4' energy: -62.538 flat angles P-C4'-P energy: -36.123 tors. eta vs tors. theta energy: -34.755 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -1058.062400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.062400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.262400 (E_RNA) where: Base-Base interactions energy: -632.087 where: short stacking energy: -235.315 Base-Backbone interact. energy: -1.801 local terms energy: -287.374083 where: bonds (distance) C4'-P energy: -60.027 bonds (distance) P-C4' energy: -56.264 flat angles C4'-P-C4' energy: -60.801 flat angles P-C4'-P energy: -38.518 tors. eta vs tors. theta energy: -71.764 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -1018.733472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.733472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.733472 (E_RNA) where: Base-Base interactions energy: -608.361 where: short stacking energy: -249.938 Base-Backbone interact. energy: -0.483 local terms energy: -274.888851 where: bonds (distance) C4'-P energy: -53.759 bonds (distance) P-C4' energy: -40.492 flat angles C4'-P-C4' energy: -65.658 flat angles P-C4'-P energy: -42.348 tors. eta vs tors. theta energy: -72.632 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -986.338567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.338567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.338567 (E_RNA) where: Base-Base interactions energy: -558.235 where: short stacking energy: -237.311 Base-Backbone interact. energy: -2.368 local terms energy: -290.735256 where: bonds (distance) C4'-P energy: -55.573 bonds (distance) P-C4' energy: -62.710 flat angles C4'-P-C4' energy: -65.435 flat angles P-C4'-P energy: -37.628 tors. eta vs tors. theta energy: -69.389 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -944.875929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.875929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.675929 (E_RNA) where: Base-Base interactions energy: -553.281 where: short stacking energy: -224.615 Base-Backbone interact. energy: -1.923 local terms energy: -256.471858 where: bonds (distance) C4'-P energy: -46.331 bonds (distance) P-C4' energy: -52.323 flat angles C4'-P-C4' energy: -58.363 flat angles P-C4'-P energy: -37.527 tors. eta vs tors. theta energy: -61.928 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -930.891771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.891771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.091771 (E_RNA) where: Base-Base interactions energy: -536.478 where: short stacking energy: -232.776 Base-Backbone interact. energy: 0.648 local terms energy: -258.261898 where: bonds (distance) C4'-P energy: -52.170 bonds (distance) P-C4' energy: -47.154 flat angles C4'-P-C4' energy: -56.649 flat angles P-C4'-P energy: -38.285 tors. eta vs tors. theta energy: -64.004 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -811.753055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.753055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.553055 (E_RNA) where: Base-Base interactions energy: -437.047 where: short stacking energy: -209.767 Base-Backbone interact. energy: -0.124 local terms energy: -241.381746 where: bonds (distance) C4'-P energy: -43.136 bonds (distance) P-C4' energy: -53.105 flat angles C4'-P-C4' energy: -49.081 flat angles P-C4'-P energy: -36.508 tors. eta vs tors. theta energy: -59.552 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -844.212121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.212121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.012121 (E_RNA) where: Base-Base interactions energy: -459.144 where: short stacking energy: -199.213 Base-Backbone interact. energy: -1.766 local terms energy: -250.102323 where: bonds (distance) C4'-P energy: -47.674 bonds (distance) P-C4' energy: -51.475 flat angles C4'-P-C4' energy: -60.434 flat angles P-C4'-P energy: -32.802 tors. eta vs tors. theta energy: -57.718 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -743.753403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.753403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.953403 (E_RNA) where: Base-Base interactions energy: -388.250 where: short stacking energy: -176.132 Base-Backbone interact. energy: -0.821 local terms energy: -217.882036 where: bonds (distance) C4'-P energy: -36.850 bonds (distance) P-C4' energy: -46.436 flat angles C4'-P-C4' energy: -50.450 flat angles P-C4'-P energy: -38.942 tors. eta vs tors. theta energy: -45.204 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -796.628281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.628281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.428281 (E_RNA) where: Base-Base interactions energy: -441.105 where: short stacking energy: -183.849 Base-Backbone interact. energy: 1.050 local terms energy: -223.373237 where: bonds (distance) C4'-P energy: -49.268 bonds (distance) P-C4' energy: -47.291 flat angles C4'-P-C4' energy: -51.523 flat angles P-C4'-P energy: -31.254 tors. eta vs tors. theta energy: -44.037 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -704.143701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.143701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.943701 (E_RNA) where: Base-Base interactions energy: -377.427 where: short stacking energy: -156.887 Base-Backbone interact. energy: 0.250 local terms energy: -193.766766 where: bonds (distance) C4'-P energy: -43.666 bonds (distance) P-C4' energy: -42.365 flat angles C4'-P-C4' energy: -36.463 flat angles P-C4'-P energy: -39.508 tors. eta vs tors. theta energy: -31.765 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -1077.558779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.558779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.358779 (E_RNA) where: Base-Base interactions energy: -661.531 where: short stacking energy: -250.129 Base-Backbone interact. energy: -1.073 local terms energy: -281.755256 where: bonds (distance) C4'-P energy: -56.167 bonds (distance) P-C4' energy: -60.241 flat angles C4'-P-C4' energy: -57.214 flat angles P-C4'-P energy: -33.849 tors. eta vs tors. theta energy: -74.285 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -1009.866091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.866091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.466091 (E_RNA) where: Base-Base interactions energy: -596.424 where: short stacking energy: -250.462 Base-Backbone interact. energy: -1.490 local terms energy: -280.551975 where: bonds (distance) C4'-P energy: -52.480 bonds (distance) P-C4' energy: -51.034 flat angles C4'-P-C4' energy: -62.375 flat angles P-C4'-P energy: -40.889 tors. eta vs tors. theta energy: -73.774 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -1010.758092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.758092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.558092 (E_RNA) where: Base-Base interactions energy: -595.545 where: short stacking energy: -250.189 Base-Backbone interact. energy: -0.638 local terms energy: -281.374347 where: bonds (distance) C4'-P energy: -51.077 bonds (distance) P-C4' energy: -59.071 flat angles C4'-P-C4' energy: -57.116 flat angles P-C4'-P energy: -44.521 tors. eta vs tors. theta energy: -69.589 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -959.175511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.175511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.175511 (E_RNA) where: Base-Base interactions energy: -553.785 where: short stacking energy: -246.379 Base-Backbone interact. energy: -1.425 local terms energy: -268.965738 where: bonds (distance) C4'-P energy: -56.683 bonds (distance) P-C4' energy: -54.192 flat angles C4'-P-C4' energy: -55.218 flat angles P-C4'-P energy: -29.926 tors. eta vs tors. theta energy: -72.946 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -879.659534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.659534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.459534 (E_RNA) where: Base-Base interactions energy: -506.452 where: short stacking energy: -212.073 Base-Backbone interact. energy: -0.725 local terms energy: -239.282188 where: bonds (distance) C4'-P energy: -41.589 bonds (distance) P-C4' energy: -47.848 flat angles C4'-P-C4' energy: -62.443 flat angles P-C4'-P energy: -39.981 tors. eta vs tors. theta energy: -47.421 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -823.737862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.737862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.937862 (E_RNA) where: Base-Base interactions energy: -436.804 where: short stacking energy: -199.683 Base-Backbone interact. energy: -0.092 local terms energy: -250.041677 where: bonds (distance) C4'-P energy: -54.151 bonds (distance) P-C4' energy: -46.432 flat angles C4'-P-C4' energy: -53.402 flat angles P-C4'-P energy: -40.940 tors. eta vs tors. theta energy: -55.117 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -855.374987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.374987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.374987 (E_RNA) where: Base-Base interactions energy: -477.572 where: short stacking energy: -199.547 Base-Backbone interact. energy: 1.437 local terms energy: -244.239552 where: bonds (distance) C4'-P energy: -33.899 bonds (distance) P-C4' energy: -60.553 flat angles C4'-P-C4' energy: -59.337 flat angles P-C4'-P energy: -33.214 tors. eta vs tors. theta energy: -57.237 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -774.556993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.556993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.356993 (E_RNA) where: Base-Base interactions energy: -421.299 where: short stacking energy: -175.622 Base-Backbone interact. energy: -0.575 local terms energy: -219.483082 where: bonds (distance) C4'-P energy: -47.989 bonds (distance) P-C4' energy: -59.255 flat angles C4'-P-C4' energy: -41.530 flat angles P-C4'-P energy: -30.669 tors. eta vs tors. theta energy: -40.041 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -736.232697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.232697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.232697 (E_RNA) where: Base-Base interactions energy: -401.065 where: short stacking energy: -168.695 Base-Backbone interact. energy: -1.654 local terms energy: -198.514183 where: bonds (distance) C4'-P energy: -47.890 bonds (distance) P-C4' energy: -50.568 flat angles C4'-P-C4' energy: -44.024 flat angles P-C4'-P energy: -20.046 tors. eta vs tors. theta energy: -35.987 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -761.070130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.070130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.470130 (E_RNA) where: Base-Base interactions energy: -431.393 where: short stacking energy: -171.706 Base-Backbone interact. energy: 0.505 local terms energy: -200.582234 where: bonds (distance) C4'-P energy: -41.996 bonds (distance) P-C4' energy: -48.200 flat angles C4'-P-C4' energy: -40.409 flat angles P-C4'-P energy: -22.096 tors. eta vs tors. theta energy: -47.882 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -1079.823117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.823117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.023117 (E_RNA) where: Base-Base interactions energy: -654.421 where: short stacking energy: -251.363 Base-Backbone interact. energy: -0.693 local terms energy: -287.909070 where: bonds (distance) C4'-P energy: -46.991 bonds (distance) P-C4' energy: -56.333 flat angles C4'-P-C4' energy: -64.851 flat angles P-C4'-P energy: -43.404 tors. eta vs tors. theta energy: -76.329 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -1023.170145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.170145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.170145 (E_RNA) where: Base-Base interactions energy: -619.531 where: short stacking energy: -259.489 Base-Backbone interact. energy: 2.571 local terms energy: -271.209708 where: bonds (distance) C4'-P energy: -48.033 bonds (distance) P-C4' energy: -50.487 flat angles C4'-P-C4' energy: -60.603 flat angles P-C4'-P energy: -41.291 tors. eta vs tors. theta energy: -70.796 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -983.637469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.637469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.637469 (E_RNA) where: Base-Base interactions energy: -567.613 where: short stacking energy: -239.529 Base-Backbone interact. energy: -0.380 local terms energy: -280.643703 where: bonds (distance) C4'-P energy: -59.594 bonds (distance) P-C4' energy: -48.933 flat angles C4'-P-C4' energy: -61.211 flat angles P-C4'-P energy: -34.869 tors. eta vs tors. theta energy: -76.036 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -959.103648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.103648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.103648 (E_RNA) where: Base-Base interactions energy: -557.039 where: short stacking energy: -235.273 Base-Backbone interact. energy: -0.998 local terms energy: -266.066655 where: bonds (distance) C4'-P energy: -48.926 bonds (distance) P-C4' energy: -52.257 flat angles C4'-P-C4' energy: -50.917 flat angles P-C4'-P energy: -43.427 tors. eta vs tors. theta energy: -70.540 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -899.009873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.009873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.009873 (E_RNA) where: Base-Base interactions energy: -513.785 where: short stacking energy: -207.392 Base-Backbone interact. energy: -2.403 local terms energy: -247.821276 where: bonds (distance) C4'-P energy: -44.943 bonds (distance) P-C4' energy: -52.645 flat angles C4'-P-C4' energy: -58.434 flat angles P-C4'-P energy: -39.800 tors. eta vs tors. theta energy: -52.000 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -911.764216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.764216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.764216 (E_RNA) where: Base-Base interactions energy: -533.773 where: short stacking energy: -230.355 Base-Backbone interact. energy: -1.907 local terms energy: -250.084303 where: bonds (distance) C4'-P energy: -41.961 bonds (distance) P-C4' energy: -52.166 flat angles C4'-P-C4' energy: -58.948 flat angles P-C4'-P energy: -29.067 tors. eta vs tors. theta energy: -67.943 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -819.408461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.408461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.408461 (E_RNA) where: Base-Base interactions energy: -439.850 where: short stacking energy: -201.094 Base-Backbone interact. energy: -1.526 local terms energy: -243.032847 where: bonds (distance) C4'-P energy: -46.443 bonds (distance) P-C4' energy: -40.881 flat angles C4'-P-C4' energy: -57.367 flat angles P-C4'-P energy: -41.264 tors. eta vs tors. theta energy: -57.078 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -764.102043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.102043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.902043 (E_RNA) where: Base-Base interactions energy: -409.989 where: short stacking energy: -162.572 Base-Backbone interact. energy: 1.446 local terms energy: -222.359253 where: bonds (distance) C4'-P energy: -47.245 bonds (distance) P-C4' energy: -49.689 flat angles C4'-P-C4' energy: -47.374 flat angles P-C4'-P energy: -31.042 tors. eta vs tors. theta energy: -47.010 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -748.197902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.197902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.997902 (E_RNA) where: Base-Base interactions energy: -396.836 where: short stacking energy: -166.359 Base-Backbone interact. energy: -0.671 local terms energy: -217.490722 where: bonds (distance) C4'-P energy: -47.025 bonds (distance) P-C4' energy: -56.339 flat angles C4'-P-C4' energy: -44.010 flat angles P-C4'-P energy: -33.943 tors. eta vs tors. theta energy: -36.174 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -720.222182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.222182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.222182 (E_RNA) where: Base-Base interactions energy: -397.866 where: short stacking energy: -153.500 Base-Backbone interact. energy: 0.963 local terms energy: -188.318862 where: bonds (distance) C4'-P energy: -37.187 bonds (distance) P-C4' energy: -33.376 flat angles C4'-P-C4' energy: -52.645 flat angles P-C4'-P energy: -35.579 tors. eta vs tors. theta energy: -29.532 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -1084.470373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.470373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.470373 (E_RNA) where: Base-Base interactions energy: -661.309 where: short stacking energy: -260.291 Base-Backbone interact. energy: -0.547 local terms energy: -287.613990 where: bonds (distance) C4'-P energy: -52.922 bonds (distance) P-C4' energy: -58.636 flat angles C4'-P-C4' energy: -65.471 flat angles P-C4'-P energy: -41.766 tors. eta vs tors. theta energy: -68.819 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -996.762647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.762647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.762647 (E_RNA) where: Base-Base interactions energy: -574.021 where: short stacking energy: -233.885 Base-Backbone interact. energy: -0.448 local terms energy: -287.293366 where: bonds (distance) C4'-P energy: -59.530 bonds (distance) P-C4' energy: -60.725 flat angles C4'-P-C4' energy: -57.573 flat angles P-C4'-P energy: -37.579 tors. eta vs tors. theta energy: -71.886 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -969.753499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.753499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.953499 (E_RNA) where: Base-Base interactions energy: -555.058 where: short stacking energy: -250.391 Base-Backbone interact. energy: -1.019 local terms energy: -276.876904 where: bonds (distance) C4'-P energy: -46.554 bonds (distance) P-C4' energy: -57.571 flat angles C4'-P-C4' energy: -59.844 flat angles P-C4'-P energy: -39.487 tors. eta vs tors. theta energy: -73.421 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -983.868119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.868119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.868119 (E_RNA) where: Base-Base interactions energy: -575.700 where: short stacking energy: -247.565 Base-Backbone interact. energy: -1.744 local terms energy: -271.423928 where: bonds (distance) C4'-P energy: -45.280 bonds (distance) P-C4' energy: -54.232 flat angles C4'-P-C4' energy: -63.490 flat angles P-C4'-P energy: -38.405 tors. eta vs tors. theta energy: -70.016 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -885.948028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.948028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.948028 (E_RNA) where: Base-Base interactions energy: -487.667 where: short stacking energy: -213.649 Base-Backbone interact. energy: -0.161 local terms energy: -263.120271 where: bonds (distance) C4'-P energy: -55.720 bonds (distance) P-C4' energy: -44.935 flat angles C4'-P-C4' energy: -60.844 flat angles P-C4'-P energy: -37.074 tors. eta vs tors. theta energy: -64.549 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -889.035945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.035945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.035945 (E_RNA) where: Base-Base interactions energy: -513.681 where: short stacking energy: -223.017 Base-Backbone interact. energy: -0.324 local terms energy: -240.031386 where: bonds (distance) C4'-P energy: -46.887 bonds (distance) P-C4' energy: -33.679 flat angles C4'-P-C4' energy: -53.858 flat angles P-C4'-P energy: -46.118 tors. eta vs tors. theta energy: -59.490 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -808.097906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.097906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.097906 (E_RNA) where: Base-Base interactions energy: -450.722 where: short stacking energy: -202.053 Base-Backbone interact. energy: -0.769 local terms energy: -221.606865 where: bonds (distance) C4'-P energy: -32.911 bonds (distance) P-C4' energy: -54.548 flat angles C4'-P-C4' energy: -49.255 flat angles P-C4'-P energy: -38.022 tors. eta vs tors. theta energy: -46.871 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -748.363422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.363422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.363422 (E_RNA) where: Base-Base interactions energy: -385.076 where: short stacking energy: -158.660 Base-Backbone interact. energy: -0.656 local terms energy: -227.632279 where: bonds (distance) C4'-P energy: -55.030 bonds (distance) P-C4' energy: -56.375 flat angles C4'-P-C4' energy: -41.942 flat angles P-C4'-P energy: -42.654 tors. eta vs tors. theta energy: -31.632 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -755.864769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.864769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.264769 (E_RNA) where: Base-Base interactions energy: -411.352 where: short stacking energy: -156.836 Base-Backbone interact. energy: -0.735 local terms energy: -214.178060 where: bonds (distance) C4'-P energy: -40.040 bonds (distance) P-C4' energy: -58.537 flat angles C4'-P-C4' energy: -53.704 flat angles P-C4'-P energy: -28.520 tors. eta vs tors. theta energy: -33.376 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -734.819599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.819599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.819599 (E_RNA) where: Base-Base interactions energy: -393.956 where: short stacking energy: -160.361 Base-Backbone interact. energy: 0.444 local terms energy: -206.307580 where: bonds (distance) C4'-P energy: -61.045 bonds (distance) P-C4' energy: -43.567 flat angles C4'-P-C4' energy: -50.416 flat angles P-C4'-P energy: -16.627 tors. eta vs tors. theta energy: -34.652 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -1054.683412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.683412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.883412 (E_RNA) where: Base-Base interactions energy: -643.515 where: short stacking energy: -243.196 Base-Backbone interact. energy: 0.206 local terms energy: -274.573860 where: bonds (distance) C4'-P energy: -54.041 bonds (distance) P-C4' energy: -44.304 flat angles C4'-P-C4' energy: -59.297 flat angles P-C4'-P energy: -49.073 tors. eta vs tors. theta energy: -67.858 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -1003.845388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.845388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.045388 (E_RNA) where: Base-Base interactions energy: -586.180 where: short stacking energy: -252.752 Base-Backbone interact. energy: -0.916 local terms energy: -279.949424 where: bonds (distance) C4'-P energy: -60.491 bonds (distance) P-C4' energy: -44.998 flat angles C4'-P-C4' energy: -61.185 flat angles P-C4'-P energy: -36.364 tors. eta vs tors. theta energy: -76.911 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -984.656785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.656785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.856785 (E_RNA) where: Base-Base interactions energy: -561.395 where: short stacking energy: -228.470 Base-Backbone interact. energy: -1.200 local terms energy: -285.262132 where: bonds (distance) C4'-P energy: -51.810 bonds (distance) P-C4' energy: -57.523 flat angles C4'-P-C4' energy: -64.969 flat angles P-C4'-P energy: -46.233 tors. eta vs tors. theta energy: -64.727 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -989.308522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.308522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.308522 (E_RNA) where: Base-Base interactions energy: -598.307 where: short stacking energy: -245.050 Base-Backbone interact. energy: 0.379 local terms energy: -256.381353 where: bonds (distance) C4'-P energy: -49.389 bonds (distance) P-C4' energy: -40.758 flat angles C4'-P-C4' energy: -51.437 flat angles P-C4'-P energy: -35.019 tors. eta vs tors. theta energy: -79.778 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -905.862379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.862379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.862379 (E_RNA) where: Base-Base interactions energy: -517.433 where: short stacking energy: -228.346 Base-Backbone interact. energy: -1.341 local terms energy: -252.087940 where: bonds (distance) C4'-P energy: -52.639 bonds (distance) P-C4' energy: -58.119 flat angles C4'-P-C4' energy: -50.101 flat angles P-C4'-P energy: -34.105 tors. eta vs tors. theta energy: -57.124 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -850.180061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.180061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.380061 (E_RNA) where: Base-Base interactions energy: -493.555 where: short stacking energy: -201.094 Base-Backbone interact. energy: 1.426 local terms energy: -221.250986 where: bonds (distance) C4'-P energy: -37.474 bonds (distance) P-C4' energy: -52.426 flat angles C4'-P-C4' energy: -49.093 flat angles P-C4'-P energy: -28.443 tors. eta vs tors. theta energy: -53.814 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -834.029742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.029742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.829742 (E_RNA) where: Base-Base interactions energy: -472.535 where: short stacking energy: -195.296 Base-Backbone interact. energy: -1.981 local terms energy: -226.313816 where: bonds (distance) C4'-P energy: -43.278 bonds (distance) P-C4' energy: -54.645 flat angles C4'-P-C4' energy: -52.126 flat angles P-C4'-P energy: -25.507 tors. eta vs tors. theta energy: -50.758 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -778.964847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.964847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.164847 (E_RNA) where: Base-Base interactions energy: -432.869 where: short stacking energy: -201.740 Base-Backbone interact. energy: -0.345 local terms energy: -208.950901 where: bonds (distance) C4'-P energy: -49.148 bonds (distance) P-C4' energy: -41.325 flat angles C4'-P-C4' energy: -38.147 flat angles P-C4'-P energy: -25.298 tors. eta vs tors. theta energy: -55.033 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -732.260305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.260305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.060305 (E_RNA) where: Base-Base interactions energy: -391.174 where: short stacking energy: -158.330 Base-Backbone interact. energy: 1.179 local terms energy: -209.065272 where: bonds (distance) C4'-P energy: -42.035 bonds (distance) P-C4' energy: -49.413 flat angles C4'-P-C4' energy: -55.948 flat angles P-C4'-P energy: -32.795 tors. eta vs tors. theta energy: -28.874 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -723.098312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.098312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.098312 (E_RNA) where: Base-Base interactions energy: -403.313 where: short stacking energy: -168.658 Base-Backbone interact. energy: -0.370 local terms energy: -184.415864 where: bonds (distance) C4'-P energy: -34.060 bonds (distance) P-C4' energy: -30.810 flat angles C4'-P-C4' energy: -44.487 flat angles P-C4'-P energy: -31.687 tors. eta vs tors. theta energy: -43.372 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -1079.479603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.479603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.679603 (E_RNA) where: Base-Base interactions energy: -637.300 where: short stacking energy: -247.353 Base-Backbone interact. energy: -1.105 local terms energy: -304.274596 where: bonds (distance) C4'-P energy: -59.685 bonds (distance) P-C4' energy: -59.665 flat angles C4'-P-C4' energy: -64.660 flat angles P-C4'-P energy: -44.690 tors. eta vs tors. theta energy: -75.575 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -1022.385801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.385801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.385801 (E_RNA) where: Base-Base interactions energy: -587.963 where: short stacking energy: -268.801 Base-Backbone interact. energy: -0.527 local terms energy: -298.895946 where: bonds (distance) C4'-P energy: -47.237 bonds (distance) P-C4' energy: -57.888 flat angles C4'-P-C4' energy: -67.798 flat angles P-C4'-P energy: -43.134 tors. eta vs tors. theta energy: -82.838 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -985.797357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.797357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.797357 (E_RNA) where: Base-Base interactions energy: -577.788 where: short stacking energy: -239.017 Base-Backbone interact. energy: -0.638 local terms energy: -272.371657 where: bonds (distance) C4'-P energy: -59.356 bonds (distance) P-C4' energy: -41.793 flat angles C4'-P-C4' energy: -55.753 flat angles P-C4'-P energy: -45.639 tors. eta vs tors. theta energy: -69.832 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -955.384967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.384967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.384967 (E_RNA) where: Base-Base interactions energy: -561.545 where: short stacking energy: -233.868 Base-Backbone interact. energy: -0.814 local terms energy: -258.025103 where: bonds (distance) C4'-P energy: -48.313 bonds (distance) P-C4' energy: -54.599 flat angles C4'-P-C4' energy: -53.439 flat angles P-C4'-P energy: -39.243 tors. eta vs tors. theta energy: -62.431 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -889.716052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.716052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.516052 (E_RNA) where: Base-Base interactions energy: -512.309 where: short stacking energy: -228.401 Base-Backbone interact. energy: 0.307 local terms energy: -244.513783 where: bonds (distance) C4'-P energy: -51.089 bonds (distance) P-C4' energy: -42.403 flat angles C4'-P-C4' energy: -58.379 flat angles P-C4'-P energy: -31.747 tors. eta vs tors. theta energy: -60.896 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -868.330384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.330384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.330384 (E_RNA) where: Base-Base interactions energy: -487.992 where: short stacking energy: -200.076 Base-Backbone interact. energy: -0.904 local terms energy: -244.434208 where: bonds (distance) C4'-P energy: -49.372 bonds (distance) P-C4' energy: -51.779 flat angles C4'-P-C4' energy: -51.115 flat angles P-C4'-P energy: -35.450 tors. eta vs tors. theta energy: -56.718 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -809.695130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.695130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.095130 (E_RNA) where: Base-Base interactions energy: -448.702 where: short stacking energy: -197.071 Base-Backbone interact. energy: -0.559 local terms energy: -230.835073 where: bonds (distance) C4'-P energy: -43.982 bonds (distance) P-C4' energy: -55.089 flat angles C4'-P-C4' energy: -57.266 flat angles P-C4'-P energy: -22.276 tors. eta vs tors. theta energy: -52.223 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -763.136142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.136142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.336142 (E_RNA) where: Base-Base interactions energy: -408.165 where: short stacking energy: -174.922 Base-Backbone interact. energy: -0.662 local terms energy: -226.509407 where: bonds (distance) C4'-P energy: -54.995 bonds (distance) P-C4' energy: -55.436 flat angles C4'-P-C4' energy: -48.292 flat angles P-C4'-P energy: -26.529 tors. eta vs tors. theta energy: -41.257 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -753.289354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.289354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.689354 (E_RNA) where: Base-Base interactions energy: -418.497 where: short stacking energy: -181.492 Base-Backbone interact. energy: -1.033 local terms energy: -204.159095 where: bonds (distance) C4'-P energy: -35.513 bonds (distance) P-C4' energy: -43.336 flat angles C4'-P-C4' energy: -53.865 flat angles P-C4'-P energy: -28.419 tors. eta vs tors. theta energy: -43.027 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -693.211993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.211993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.811993 (E_RNA) where: Base-Base interactions energy: -365.912 where: short stacking energy: -149.870 Base-Backbone interact. energy: 1.696 local terms energy: -197.595719 where: bonds (distance) C4'-P energy: -46.888 bonds (distance) P-C4' energy: -43.250 flat angles C4'-P-C4' energy: -44.298 flat angles P-C4'-P energy: -32.169 tors. eta vs tors. theta energy: -30.990 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -1095.520330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.520330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.720330 (E_RNA) where: Base-Base interactions energy: -660.290 where: short stacking energy: -261.161 Base-Backbone interact. energy: -1.064 local terms energy: -297.366178 where: bonds (distance) C4'-P energy: -52.911 bonds (distance) P-C4' energy: -58.795 flat angles C4'-P-C4' energy: -66.106 flat angles P-C4'-P energy: -36.120 tors. eta vs tors. theta energy: -83.434 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -1021.435149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.435149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.435149 (E_RNA) where: Base-Base interactions energy: -606.313 where: short stacking energy: -260.196 Base-Backbone interact. energy: -1.400 local terms energy: -278.721952 where: bonds (distance) C4'-P energy: -58.409 bonds (distance) P-C4' energy: -51.705 flat angles C4'-P-C4' energy: -57.891 flat angles P-C4'-P energy: -41.242 tors. eta vs tors. theta energy: -69.474 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -971.853807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.853807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.053807 (E_RNA) where: Base-Base interactions energy: -551.459 where: short stacking energy: -248.685 Base-Backbone interact. energy: -1.638 local terms energy: -281.956708 where: bonds (distance) C4'-P energy: -55.575 bonds (distance) P-C4' energy: -52.584 flat angles C4'-P-C4' energy: -62.073 flat angles P-C4'-P energy: -40.378 tors. eta vs tors. theta energy: -71.347 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -964.107492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.107492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.107492 (E_RNA) where: Base-Base interactions energy: -567.888 where: short stacking energy: -231.743 Base-Backbone interact. energy: 1.384 local terms energy: -262.603494 where: bonds (distance) C4'-P energy: -47.833 bonds (distance) P-C4' energy: -56.168 flat angles C4'-P-C4' energy: -54.825 flat angles P-C4'-P energy: -33.068 tors. eta vs tors. theta energy: -70.710 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -904.791698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.791698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.991698 (E_RNA) where: Base-Base interactions energy: -511.842 where: short stacking energy: -207.927 Base-Backbone interact. energy: 3.348 local terms energy: -259.498438 where: bonds (distance) C4'-P energy: -49.705 bonds (distance) P-C4' energy: -46.461 flat angles C4'-P-C4' energy: -56.945 flat angles P-C4'-P energy: -42.240 tors. eta vs tors. theta energy: -64.148 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -832.706752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.706752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.506752 (E_RNA) where: Base-Base interactions energy: -480.061 where: short stacking energy: -191.570 Base-Backbone interact. energy: 1.312 local terms energy: -220.757777 where: bonds (distance) C4'-P energy: -40.521 bonds (distance) P-C4' energy: -50.829 flat angles C4'-P-C4' energy: -60.291 flat angles P-C4'-P energy: -28.305 tors. eta vs tors. theta energy: -40.811 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -846.685516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.685516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.885516 (E_RNA) where: Base-Base interactions energy: -468.655 where: short stacking energy: -209.053 Base-Backbone interact. energy: -1.635 local terms energy: -239.595374 where: bonds (distance) C4'-P energy: -45.827 bonds (distance) P-C4' energy: -52.631 flat angles C4'-P-C4' energy: -53.356 flat angles P-C4'-P energy: -29.005 tors. eta vs tors. theta energy: -58.777 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -766.440576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.440576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.640576 (E_RNA) where: Base-Base interactions energy: -413.880 where: short stacking energy: -167.894 Base-Backbone interact. energy: -0.307 local terms energy: -215.453710 where: bonds (distance) C4'-P energy: -35.976 bonds (distance) P-C4' energy: -50.550 flat angles C4'-P-C4' energy: -49.865 flat angles P-C4'-P energy: -38.217 tors. eta vs tors. theta energy: -40.847 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -731.918063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.918063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.918063 (E_RNA) where: Base-Base interactions energy: -403.847 where: short stacking energy: -169.058 Base-Backbone interact. energy: -0.852 local terms energy: -192.218330 where: bonds (distance) C4'-P energy: -42.835 bonds (distance) P-C4' energy: -39.073 flat angles C4'-P-C4' energy: -37.312 flat angles P-C4'-P energy: -40.255 tors. eta vs tors. theta energy: -32.743 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -734.767345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.767345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.367345 (E_RNA) where: Base-Base interactions energy: -393.665 where: short stacking energy: -145.484 Base-Backbone interact. energy: -0.394 local terms energy: -209.307442 where: bonds (distance) C4'-P energy: -43.944 bonds (distance) P-C4' energy: -50.491 flat angles C4'-P-C4' energy: -50.747 flat angles P-C4'-P energy: -28.045 tors. eta vs tors. theta energy: -36.081 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -1097.301162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.301162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.101162 (E_RNA) where: Base-Base interactions energy: -658.435 where: short stacking energy: -261.971 Base-Backbone interact. energy: -0.826 local terms energy: -304.840464 where: bonds (distance) C4'-P energy: -57.801 bonds (distance) P-C4' energy: -57.801 flat angles C4'-P-C4' energy: -64.357 flat angles P-C4'-P energy: -50.985 tors. eta vs tors. theta energy: -73.897 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -1027.512446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.512446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.712446 (E_RNA) where: Base-Base interactions energy: -598.938 where: short stacking energy: -238.130 Base-Backbone interact. energy: -2.870 local terms energy: -288.904674 where: bonds (distance) C4'-P energy: -57.204 bonds (distance) P-C4' energy: -64.829 flat angles C4'-P-C4' energy: -59.553 flat angles P-C4'-P energy: -41.494 tors. eta vs tors. theta energy: -65.824 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -978.130148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.130148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.130148 (E_RNA) where: Base-Base interactions energy: -565.540 where: short stacking energy: -219.496 Base-Backbone interact. energy: -1.351 local terms energy: -276.238549 where: bonds (distance) C4'-P energy: -57.987 bonds (distance) P-C4' energy: -51.348 flat angles C4'-P-C4' energy: -58.533 flat angles P-C4'-P energy: -41.789 tors. eta vs tors. theta energy: -66.582 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -962.422465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.422465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.222465 (E_RNA) where: Base-Base interactions energy: -561.379 where: short stacking energy: -234.544 Base-Backbone interact. energy: -0.949 local terms energy: -266.894268 where: bonds (distance) C4'-P energy: -49.517 bonds (distance) P-C4' energy: -54.971 flat angles C4'-P-C4' energy: -53.516 flat angles P-C4'-P energy: -39.402 tors. eta vs tors. theta energy: -69.488 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -904.153431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.153431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.153431 (E_RNA) where: Base-Base interactions energy: -516.644 where: short stacking energy: -227.259 Base-Backbone interact. energy: -0.384 local terms energy: -252.124713 where: bonds (distance) C4'-P energy: -52.506 bonds (distance) P-C4' energy: -51.881 flat angles C4'-P-C4' energy: -46.918 flat angles P-C4'-P energy: -38.094 tors. eta vs tors. theta energy: -62.726 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -790.846569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.846569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.846569 (E_RNA) where: Base-Base interactions energy: -432.369 where: short stacking energy: -190.297 Base-Backbone interact. energy: 0.609 local terms energy: -224.086578 where: bonds (distance) C4'-P energy: -43.242 bonds (distance) P-C4' energy: -50.036 flat angles C4'-P-C4' energy: -52.353 flat angles P-C4'-P energy: -38.562 tors. eta vs tors. theta energy: -39.894 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -837.791729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.791729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.591729 (E_RNA) where: Base-Base interactions energy: -469.772 where: short stacking energy: -196.981 Base-Backbone interact. energy: 1.186 local terms energy: -236.006437 where: bonds (distance) C4'-P energy: -44.738 bonds (distance) P-C4' energy: -56.914 flat angles C4'-P-C4' energy: -44.399 flat angles P-C4'-P energy: -34.379 tors. eta vs tors. theta energy: -55.576 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -768.723529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.723529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.723530 (E_RNA) where: Base-Base interactions energy: -411.465 where: short stacking energy: -170.991 Base-Backbone interact. energy: -0.379 local terms energy: -221.878739 where: bonds (distance) C4'-P energy: -48.501 bonds (distance) P-C4' energy: -45.530 flat angles C4'-P-C4' energy: -60.435 flat angles P-C4'-P energy: -23.933 tors. eta vs tors. theta energy: -43.480 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -745.364448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.364448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.764448 (E_RNA) where: Base-Base interactions energy: -393.481 where: short stacking energy: -170.071 Base-Backbone interact. energy: -0.172 local terms energy: -222.111190 where: bonds (distance) C4'-P energy: -46.965 bonds (distance) P-C4' energy: -47.960 flat angles C4'-P-C4' energy: -57.640 flat angles P-C4'-P energy: -29.670 tors. eta vs tors. theta energy: -39.876 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -728.057564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.057564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.657564 (E_RNA) where: Base-Base interactions energy: -403.956 where: short stacking energy: -172.160 Base-Backbone interact. energy: 7.406 local terms energy: -200.107362 where: bonds (distance) C4'-P energy: -41.311 bonds (distance) P-C4' energy: -49.966 flat angles C4'-P-C4' energy: -41.965 flat angles P-C4'-P energy: -32.510 tors. eta vs tors. theta energy: -34.355 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -1079.640856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.640856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.840856 (E_RNA) where: Base-Base interactions energy: -637.601 where: short stacking energy: -261.661 Base-Backbone interact. energy: -0.512 local terms energy: -304.728557 where: bonds (distance) C4'-P energy: -59.005 bonds (distance) P-C4' energy: -61.924 flat angles C4'-P-C4' energy: -59.441 flat angles P-C4'-P energy: -48.942 tors. eta vs tors. theta energy: -75.417 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -1011.756360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.756360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.756360 (E_RNA) where: Base-Base interactions energy: -601.584 where: short stacking energy: -256.071 Base-Backbone interact. energy: -1.334 local terms energy: -273.837615 where: bonds (distance) C4'-P energy: -52.752 bonds (distance) P-C4' energy: -46.634 flat angles C4'-P-C4' energy: -57.922 flat angles P-C4'-P energy: -48.322 tors. eta vs tors. theta energy: -68.208 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -997.205132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.205132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.805132 (E_RNA) where: Base-Base interactions energy: -584.008 where: short stacking energy: -250.014 Base-Backbone interact. energy: 0.430 local terms energy: -282.226309 where: bonds (distance) C4'-P energy: -50.780 bonds (distance) P-C4' energy: -56.013 flat angles C4'-P-C4' energy: -61.221 flat angles P-C4'-P energy: -41.859 tors. eta vs tors. theta energy: -72.353 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -950.819363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.819363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.819363 (E_RNA) where: Base-Base interactions energy: -543.647 where: short stacking energy: -239.530 Base-Backbone interact. energy: 0.691 local terms energy: -272.863328 where: bonds (distance) C4'-P energy: -55.621 bonds (distance) P-C4' energy: -48.682 flat angles C4'-P-C4' energy: -62.226 flat angles P-C4'-P energy: -42.511 tors. eta vs tors. theta energy: -63.822 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -902.868842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.868842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.068842 (E_RNA) where: Base-Base interactions energy: -519.341 where: short stacking energy: -229.069 Base-Backbone interact. energy: -0.908 local terms energy: -245.820276 where: bonds (distance) C4'-P energy: -51.850 bonds (distance) P-C4' energy: -33.885 flat angles C4'-P-C4' energy: -53.316 flat angles P-C4'-P energy: -34.616 tors. eta vs tors. theta energy: -72.154 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -828.165605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.165605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.165605 (E_RNA) where: Base-Base interactions energy: -461.587 where: short stacking energy: -184.805 Base-Backbone interact. energy: -2.496 local terms energy: -229.082929 where: bonds (distance) C4'-P energy: -51.262 bonds (distance) P-C4' energy: -49.091 flat angles C4'-P-C4' energy: -46.555 flat angles P-C4'-P energy: -35.013 tors. eta vs tors. theta energy: -47.162 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -849.182404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.182404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.982404 (E_RNA) where: Base-Base interactions energy: -492.522 where: short stacking energy: -202.932 Base-Backbone interact. energy: 0.124 local terms energy: -223.584270 where: bonds (distance) C4'-P energy: -46.904 bonds (distance) P-C4' energy: -44.051 flat angles C4'-P-C4' energy: -51.834 flat angles P-C4'-P energy: -29.950 tors. eta vs tors. theta energy: -50.846 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -775.687668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.687668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.687668 (E_RNA) where: Base-Base interactions energy: -437.004 where: short stacking energy: -184.758 Base-Backbone interact. energy: 0.125 local terms energy: -203.809002 where: bonds (distance) C4'-P energy: -32.569 bonds (distance) P-C4' energy: -48.523 flat angles C4'-P-C4' energy: -47.657 flat angles P-C4'-P energy: -32.404 tors. eta vs tors. theta energy: -42.656 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -738.266926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.266926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.266926 (E_RNA) where: Base-Base interactions energy: -395.072 where: short stacking energy: -169.652 Base-Backbone interact. energy: -0.039 local terms energy: -208.156235 where: bonds (distance) C4'-P energy: -49.822 bonds (distance) P-C4' energy: -52.488 flat angles C4'-P-C4' energy: -46.181 flat angles P-C4'-P energy: -26.109 tors. eta vs tors. theta energy: -33.557 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -697.940195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.940195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.740195 (E_RNA) where: Base-Base interactions energy: -380.784 where: short stacking energy: -156.133 Base-Backbone interact. energy: -0.808 local terms energy: -183.147924 where: bonds (distance) C4'-P energy: -37.296 bonds (distance) P-C4' energy: -51.266 flat angles C4'-P-C4' energy: -37.522 flat angles P-C4'-P energy: -17.690 tors. eta vs tors. theta energy: -39.375 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -1076.599875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.599875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.599875 (E_RNA) where: Base-Base interactions energy: -652.101 where: short stacking energy: -269.055 Base-Backbone interact. energy: -1.199 local terms energy: -288.299878 where: bonds (distance) C4'-P energy: -61.751 bonds (distance) P-C4' energy: -52.907 flat angles C4'-P-C4' energy: -61.147 flat angles P-C4'-P energy: -39.718 tors. eta vs tors. theta energy: -72.777 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -995.989232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.989232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.189232 (E_RNA) where: Base-Base interactions energy: -584.546 where: short stacking energy: -242.194 Base-Backbone interact. energy: -1.439 local terms energy: -273.204199 where: bonds (distance) C4'-P energy: -51.406 bonds (distance) P-C4' energy: -50.746 flat angles C4'-P-C4' energy: -60.783 flat angles P-C4'-P energy: -47.252 tors. eta vs tors. theta energy: -63.017 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -1006.038560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.038560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.238560 (E_RNA) where: Base-Base interactions energy: -610.744 where: short stacking energy: -267.727 Base-Backbone interact. energy: -1.969 local terms energy: -256.525580 where: bonds (distance) C4'-P energy: -33.731 bonds (distance) P-C4' energy: -54.887 flat angles C4'-P-C4' energy: -58.559 flat angles P-C4'-P energy: -34.565 tors. eta vs tors. theta energy: -74.783 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -956.613815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.613815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.613815 (E_RNA) where: Base-Base interactions energy: -561.555 where: short stacking energy: -248.055 Base-Backbone interact. energy: 0.686 local terms energy: -260.745176 where: bonds (distance) C4'-P energy: -51.420 bonds (distance) P-C4' energy: -54.525 flat angles C4'-P-C4' energy: -55.524 flat angles P-C4'-P energy: -34.646 tors. eta vs tors. theta energy: -64.630 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -879.390907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.390907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.190907 (E_RNA) where: Base-Base interactions energy: -483.130 where: short stacking energy: -194.997 Base-Backbone interact. energy: 0.807 local terms energy: -263.868580 where: bonds (distance) C4'-P energy: -59.442 bonds (distance) P-C4' energy: -54.793 flat angles C4'-P-C4' energy: -57.285 flat angles P-C4'-P energy: -36.491 tors. eta vs tors. theta energy: -55.858 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -840.845253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.845253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.245253 (E_RNA) where: Base-Base interactions energy: -466.658 where: short stacking energy: -226.935 Base-Backbone interact. energy: -0.513 local terms energy: -244.074612 where: bonds (distance) C4'-P energy: -52.167 bonds (distance) P-C4' energy: -45.161 flat angles C4'-P-C4' energy: -55.031 flat angles P-C4'-P energy: -31.127 tors. eta vs tors. theta energy: -60.588 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -797.801916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.801916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.601916 (E_RNA) where: Base-Base interactions energy: -440.925 where: short stacking energy: -174.614 Base-Backbone interact. energy: -0.472 local terms energy: -223.205029 where: bonds (distance) C4'-P energy: -50.193 bonds (distance) P-C4' energy: -47.798 flat angles C4'-P-C4' energy: -44.522 flat angles P-C4'-P energy: -32.380 tors. eta vs tors. theta energy: -48.312 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -751.383430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.383430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.583430 (E_RNA) where: Base-Base interactions energy: -402.976 where: short stacking energy: -168.172 Base-Backbone interact. energy: -2.364 local terms energy: -218.243200 where: bonds (distance) C4'-P energy: -49.313 bonds (distance) P-C4' energy: -50.828 flat angles C4'-P-C4' energy: -46.793 flat angles P-C4'-P energy: -36.892 tors. eta vs tors. theta energy: -34.417 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -724.183909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.183909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.183909 (E_RNA) where: Base-Base interactions energy: -391.300 where: short stacking energy: -163.047 Base-Backbone interact. energy: -1.318 local terms energy: -196.566010 where: bonds (distance) C4'-P energy: -40.458 bonds (distance) P-C4' energy: -46.590 flat angles C4'-P-C4' energy: -48.110 flat angles P-C4'-P energy: -29.892 tors. eta vs tors. theta energy: -31.516 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -717.921365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.921365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.921365 (E_RNA) where: Base-Base interactions energy: -369.948 where: short stacking energy: -158.353 Base-Backbone interact. energy: 0.905 local terms energy: -213.878679 where: bonds (distance) C4'-P energy: -49.578 bonds (distance) P-C4' energy: -53.222 flat angles C4'-P-C4' energy: -57.604 flat angles P-C4'-P energy: -21.553 tors. eta vs tors. theta energy: -31.922 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -1079.592326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.592326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.392326 (E_RNA) where: Base-Base interactions energy: -660.480 where: short stacking energy: -261.032 Base-Backbone interact. energy: -1.225 local terms energy: -284.687147 where: bonds (distance) C4'-P energy: -58.677 bonds (distance) P-C4' energy: -50.207 flat angles C4'-P-C4' energy: -60.528 flat angles P-C4'-P energy: -37.983 tors. eta vs tors. theta energy: -77.292 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -1021.977216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.977216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.577216 (E_RNA) where: Base-Base interactions energy: -611.511 where: short stacking energy: -262.787 Base-Backbone interact. energy: 0.711 local terms energy: -279.776573 where: bonds (distance) C4'-P energy: -54.193 bonds (distance) P-C4' energy: -49.200 flat angles C4'-P-C4' energy: -62.664 flat angles P-C4'-P energy: -43.481 tors. eta vs tors. theta energy: -70.238 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -971.234056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.234056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.034056 (E_RNA) where: Base-Base interactions energy: -572.698 where: short stacking energy: -245.747 Base-Backbone interact. energy: -1.740 local terms energy: -263.595964 where: bonds (distance) C4'-P energy: -48.742 bonds (distance) P-C4' energy: -57.583 flat angles C4'-P-C4' energy: -56.290 flat angles P-C4'-P energy: -35.582 tors. eta vs tors. theta energy: -65.399 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -978.651178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.651178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.651178 (E_RNA) where: Base-Base interactions energy: -575.170 where: short stacking energy: -237.424 Base-Backbone interact. energy: -1.264 local terms energy: -267.217214 where: bonds (distance) C4'-P energy: -52.544 bonds (distance) P-C4' energy: -45.740 flat angles C4'-P-C4' energy: -56.990 flat angles P-C4'-P energy: -41.455 tors. eta vs tors. theta energy: -70.488 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -892.783579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.783579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.383579 (E_RNA) where: Base-Base interactions energy: -505.923 where: short stacking energy: -228.335 Base-Backbone interact. energy: -1.711 local terms energy: -253.748873 where: bonds (distance) C4'-P energy: -47.669 bonds (distance) P-C4' energy: -42.719 flat angles C4'-P-C4' energy: -58.291 flat angles P-C4'-P energy: -40.863 tors. eta vs tors. theta energy: -64.207 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -804.937058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.937058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.937058 (E_RNA) where: Base-Base interactions energy: -442.445 where: short stacking energy: -193.077 Base-Backbone interact. energy: 1.618 local terms energy: -229.109700 where: bonds (distance) C4'-P energy: -44.179 bonds (distance) P-C4' energy: -47.837 flat angles C4'-P-C4' energy: -54.371 flat angles P-C4'-P energy: -39.254 tors. eta vs tors. theta energy: -43.469 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -778.859221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.859221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.859221 (E_RNA) where: Base-Base interactions energy: -424.991 where: short stacking energy: -173.767 Base-Backbone interact. energy: -0.834 local terms energy: -218.034815 where: bonds (distance) C4'-P energy: -57.564 bonds (distance) P-C4' energy: -44.573 flat angles C4'-P-C4' energy: -41.057 flat angles P-C4'-P energy: -35.894 tors. eta vs tors. theta energy: -38.947 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -758.403242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.403242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.603242 (E_RNA) where: Base-Base interactions energy: -412.768 where: short stacking energy: -170.059 Base-Backbone interact. energy: -0.732 local terms energy: -217.102729 where: bonds (distance) C4'-P energy: -44.083 bonds (distance) P-C4' energy: -45.970 flat angles C4'-P-C4' energy: -54.462 flat angles P-C4'-P energy: -35.020 tors. eta vs tors. theta energy: -37.567 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -759.918202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.918202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.918202 (E_RNA) where: Base-Base interactions energy: -417.608 where: short stacking energy: -176.025 Base-Backbone interact. energy: -2.270 local terms energy: -205.040026 where: bonds (distance) C4'-P energy: -56.011 bonds (distance) P-C4' energy: -41.701 flat angles C4'-P-C4' energy: -37.901 flat angles P-C4'-P energy: -31.305 tors. eta vs tors. theta energy: -38.122 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -715.148920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.148920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.748920 (E_RNA) where: Base-Base interactions energy: -386.956 where: short stacking energy: -163.187 Base-Backbone interact. energy: -1.048 local terms energy: -195.745183 where: bonds (distance) C4'-P energy: -52.913 bonds (distance) P-C4' energy: -45.534 flat angles C4'-P-C4' energy: -42.726 flat angles P-C4'-P energy: -25.291 tors. eta vs tors. theta energy: -29.280 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -1082.175714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.175714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.375714 (E_RNA) where: Base-Base interactions energy: -653.909 where: short stacking energy: -251.415 Base-Backbone interact. energy: 2.098 local terms energy: -293.564493 where: bonds (distance) C4'-P energy: -62.801 bonds (distance) P-C4' energy: -51.745 flat angles C4'-P-C4' energy: -56.059 flat angles P-C4'-P energy: -49.624 tors. eta vs tors. theta energy: -73.335 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -1040.398696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.398696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.598696 (E_RNA) where: Base-Base interactions energy: -605.043 where: short stacking energy: -274.243 Base-Backbone interact. energy: -0.562 local terms energy: -297.993650 where: bonds (distance) C4'-P energy: -54.664 bonds (distance) P-C4' energy: -54.857 flat angles C4'-P-C4' energy: -61.772 flat angles P-C4'-P energy: -45.066 tors. eta vs tors. theta energy: -81.635 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -988.585578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.585578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.785578 (E_RNA) where: Base-Base interactions energy: -574.253 where: short stacking energy: -243.010 Base-Backbone interact. energy: 2.049 local terms energy: -279.581461 where: bonds (distance) C4'-P energy: -52.609 bonds (distance) P-C4' energy: -56.598 flat angles C4'-P-C4' energy: -55.709 flat angles P-C4'-P energy: -43.912 tors. eta vs tors. theta energy: -70.753 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -968.926651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.926651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.126651 (E_RNA) where: Base-Base interactions energy: -565.164 where: short stacking energy: -218.405 Base-Backbone interact. energy: -2.346 local terms energy: -264.616936 where: bonds (distance) C4'-P energy: -60.548 bonds (distance) P-C4' energy: -52.046 flat angles C4'-P-C4' energy: -51.447 flat angles P-C4'-P energy: -43.444 tors. eta vs tors. theta energy: -57.131 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -891.385367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.385367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.185367 (E_RNA) where: Base-Base interactions energy: -516.761 where: short stacking energy: -231.456 Base-Backbone interact. energy: 1.860 local terms energy: -243.283751 where: bonds (distance) C4'-P energy: -39.587 bonds (distance) P-C4' energy: -55.926 flat angles C4'-P-C4' energy: -57.053 flat angles P-C4'-P energy: -25.263 tors. eta vs tors. theta energy: -65.455 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -827.247467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.247467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.047467 (E_RNA) where: Base-Base interactions energy: -448.880 where: short stacking energy: -199.182 Base-Backbone interact. energy: -1.511 local terms energy: -243.656793 where: bonds (distance) C4'-P energy: -51.610 bonds (distance) P-C4' energy: -54.108 flat angles C4'-P-C4' energy: -52.095 flat angles P-C4'-P energy: -33.218 tors. eta vs tors. theta energy: -52.626 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -784.810791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.810791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.010791 (E_RNA) where: Base-Base interactions energy: -422.461 where: short stacking energy: -185.202 Base-Backbone interact. energy: -1.126 local terms energy: -233.423693 where: bonds (distance) C4'-P energy: -43.754 bonds (distance) P-C4' energy: -45.989 flat angles C4'-P-C4' energy: -44.145 flat angles P-C4'-P energy: -40.113 tors. eta vs tors. theta energy: -59.423 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -761.442460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.442460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.642460 (E_RNA) where: Base-Base interactions energy: -405.691 where: short stacking energy: -171.078 Base-Backbone interact. energy: -0.401 local terms energy: -227.551047 where: bonds (distance) C4'-P energy: -48.953 bonds (distance) P-C4' energy: -54.002 flat angles C4'-P-C4' energy: -52.893 flat angles P-C4'-P energy: -29.702 tors. eta vs tors. theta energy: -42.002 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -768.209977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.209977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.409977 (E_RNA) where: Base-Base interactions energy: -410.046 where: short stacking energy: -179.177 Base-Backbone interact. energy: -0.490 local terms energy: -229.874751 where: bonds (distance) C4'-P energy: -47.481 bonds (distance) P-C4' energy: -55.552 flat angles C4'-P-C4' energy: -52.024 flat angles P-C4'-P energy: -35.705 tors. eta vs tors. theta energy: -39.112 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -722.347852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.347852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.947852 (E_RNA) where: Base-Base interactions energy: -387.827 where: short stacking energy: -163.469 Base-Backbone interact. energy: -1.797 local terms energy: -201.323854 where: bonds (distance) C4'-P energy: -54.293 bonds (distance) P-C4' energy: -46.593 flat angles C4'-P-C4' energy: -42.831 flat angles P-C4'-P energy: -22.132 tors. eta vs tors. theta energy: -35.474 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -1071.829716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.829716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.029716 (E_RNA) where: Base-Base interactions energy: -643.423 where: short stacking energy: -260.057 Base-Backbone interact. energy: -1.332 local terms energy: -290.274335 where: bonds (distance) C4'-P energy: -55.887 bonds (distance) P-C4' energy: -64.886 flat angles C4'-P-C4' energy: -64.076 flat angles P-C4'-P energy: -37.707 tors. eta vs tors. theta energy: -67.717 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -1014.371663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.371663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.371663 (E_RNA) where: Base-Base interactions energy: -587.996 where: short stacking energy: -242.539 Base-Backbone interact. energy: -0.782 local terms energy: -290.592979 where: bonds (distance) C4'-P energy: -64.814 bonds (distance) P-C4' energy: -54.795 flat angles C4'-P-C4' energy: -59.897 flat angles P-C4'-P energy: -42.416 tors. eta vs tors. theta energy: -68.671 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -1018.363777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.363777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.963777 (E_RNA) where: Base-Base interactions energy: -611.230 where: short stacking energy: -258.859 Base-Backbone interact. energy: -1.229 local terms energy: -274.504777 where: bonds (distance) C4'-P energy: -52.207 bonds (distance) P-C4' energy: -47.789 flat angles C4'-P-C4' energy: -57.787 flat angles P-C4'-P energy: -43.221 tors. eta vs tors. theta energy: -73.501 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -990.983045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.983045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.783045 (E_RNA) where: Base-Base interactions energy: -600.036 where: short stacking energy: -246.924 Base-Backbone interact. energy: 1.461 local terms energy: -259.207648 where: bonds (distance) C4'-P energy: -53.300 bonds (distance) P-C4' energy: -41.079 flat angles C4'-P-C4' energy: -61.305 flat angles P-C4'-P energy: -40.203 tors. eta vs tors. theta energy: -63.321 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -892.385076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.385076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.585076 (E_RNA) where: Base-Base interactions energy: -492.813 where: short stacking energy: -223.814 Base-Backbone interact. energy: -0.796 local terms energy: -261.976138 where: bonds (distance) C4'-P energy: -54.200 bonds (distance) P-C4' energy: -51.598 flat angles C4'-P-C4' energy: -56.254 flat angles P-C4'-P energy: -34.003 tors. eta vs tors. theta energy: -65.920 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -803.436265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.436265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.836265 (E_RNA) where: Base-Base interactions energy: -449.981 where: short stacking energy: -191.198 Base-Backbone interact. energy: -0.472 local terms energy: -223.383720 where: bonds (distance) C4'-P energy: -46.367 bonds (distance) P-C4' energy: -46.454 flat angles C4'-P-C4' energy: -55.864 flat angles P-C4'-P energy: -34.867 tors. eta vs tors. theta energy: -39.831 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -829.130125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.130125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.930125 (E_RNA) where: Base-Base interactions energy: -455.644 where: short stacking energy: -185.608 Base-Backbone interact. energy: 0.452 local terms energy: -240.737522 where: bonds (distance) C4'-P energy: -52.032 bonds (distance) P-C4' energy: -62.861 flat angles C4'-P-C4' energy: -51.355 flat angles P-C4'-P energy: -30.960 tors. eta vs tors. theta energy: -43.529 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -774.171249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.171249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.971249 (E_RNA) where: Base-Base interactions energy: -429.720 where: short stacking energy: -188.065 Base-Backbone interact. energy: -0.525 local terms energy: -210.726466 where: bonds (distance) C4'-P energy: -44.126 bonds (distance) P-C4' energy: -47.569 flat angles C4'-P-C4' energy: -47.075 flat angles P-C4'-P energy: -27.128 tors. eta vs tors. theta energy: -44.829 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -764.013386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.013386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.213386 (E_RNA) where: Base-Base interactions energy: -429.143 where: short stacking energy: -172.741 Base-Backbone interact. energy: 0.678 local terms energy: -198.748011 where: bonds (distance) C4'-P energy: -41.196 bonds (distance) P-C4' energy: -41.132 flat angles C4'-P-C4' energy: -43.415 flat angles P-C4'-P energy: -34.956 tors. eta vs tors. theta energy: -38.049 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -720.742447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.742447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.742447 (E_RNA) where: Base-Base interactions energy: -381.566 where: short stacking energy: -162.547 Base-Backbone interact. energy: -0.858 local terms energy: -203.318779 where: bonds (distance) C4'-P energy: -32.739 bonds (distance) P-C4' energy: -54.343 flat angles C4'-P-C4' energy: -40.608 flat angles P-C4'-P energy: -29.251 tors. eta vs tors. theta energy: -46.377 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -1068.875684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.875684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.875684 (E_RNA) where: Base-Base interactions energy: -645.201 where: short stacking energy: -247.685 Base-Backbone interact. energy: -0.415 local terms energy: -288.259761 where: bonds (distance) C4'-P energy: -61.699 bonds (distance) P-C4' energy: -52.918 flat angles C4'-P-C4' energy: -64.574 flat angles P-C4'-P energy: -40.152 tors. eta vs tors. theta energy: -68.917 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -1027.790322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.790322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.790322 (E_RNA) where: Base-Base interactions energy: -605.024 where: short stacking energy: -270.947 Base-Backbone interact. energy: -1.877 local terms energy: -285.889917 where: bonds (distance) C4'-P energy: -44.776 bonds (distance) P-C4' energy: -60.641 flat angles C4'-P-C4' energy: -59.927 flat angles P-C4'-P energy: -40.291 tors. eta vs tors. theta energy: -80.255 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -1013.136228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.136228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.136228 (E_RNA) where: Base-Base interactions energy: -590.451 where: short stacking energy: -239.385 Base-Backbone interact. energy: -1.639 local terms energy: -286.046487 where: bonds (distance) C4'-P energy: -57.903 bonds (distance) P-C4' energy: -64.020 flat angles C4'-P-C4' energy: -60.827 flat angles P-C4'-P energy: -37.500 tors. eta vs tors. theta energy: -65.796 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -997.707027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.707027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.707027 (E_RNA) where: Base-Base interactions energy: -599.919 where: short stacking energy: -256.454 Base-Backbone interact. energy: -1.326 local terms energy: -261.462026 where: bonds (distance) C4'-P energy: -48.653 bonds (distance) P-C4' energy: -55.397 flat angles C4'-P-C4' energy: -56.347 flat angles P-C4'-P energy: -29.945 tors. eta vs tors. theta energy: -71.119 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -864.117204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.117204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.517204 (E_RNA) where: Base-Base interactions energy: -476.515 where: short stacking energy: -217.278 Base-Backbone interact. energy: -0.510 local terms energy: -257.492531 where: bonds (distance) C4'-P energy: -55.188 bonds (distance) P-C4' energy: -57.230 flat angles C4'-P-C4' energy: -51.558 flat angles P-C4'-P energy: -35.773 tors. eta vs tors. theta energy: -57.744 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -871.785276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.785276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.785276 (E_RNA) where: Base-Base interactions energy: -502.039 where: short stacking energy: -215.372 Base-Backbone interact. energy: 2.013 local terms energy: -236.758963 where: bonds (distance) C4'-P energy: -51.712 bonds (distance) P-C4' energy: -48.336 flat angles C4'-P-C4' energy: -39.829 flat angles P-C4'-P energy: -32.736 tors. eta vs tors. theta energy: -64.145 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -793.696041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.696041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.696041 (E_RNA) where: Base-Base interactions energy: -437.658 where: short stacking energy: -190.663 Base-Backbone interact. energy: -1.037 local terms energy: -220.001299 where: bonds (distance) C4'-P energy: -48.505 bonds (distance) P-C4' energy: -46.820 flat angles C4'-P-C4' energy: -48.938 flat angles P-C4'-P energy: -27.130 tors. eta vs tors. theta energy: -48.608 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -756.984430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.984430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.984430 (E_RNA) where: Base-Base interactions energy: -406.937 where: short stacking energy: -179.378 Base-Backbone interact. energy: -0.141 local terms energy: -214.906351 where: bonds (distance) C4'-P energy: -42.910 bonds (distance) P-C4' energy: -50.805 flat angles C4'-P-C4' energy: -38.699 flat angles P-C4'-P energy: -27.973 tors. eta vs tors. theta energy: -54.520 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -757.045372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.045372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.045372 (E_RNA) where: Base-Base interactions energy: -413.658 where: short stacking energy: -175.360 Base-Backbone interact. energy: 0.479 local terms energy: -208.866767 where: bonds (distance) C4'-P energy: -44.235 bonds (distance) P-C4' energy: -46.186 flat angles C4'-P-C4' energy: -44.956 flat angles P-C4'-P energy: -31.253 tors. eta vs tors. theta energy: -42.236 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -715.306825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.306825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.306825 (E_RNA) where: Base-Base interactions energy: -379.119 where: short stacking energy: -157.678 Base-Backbone interact. energy: -1.100 local terms energy: -200.087830 where: bonds (distance) C4'-P energy: -38.834 bonds (distance) P-C4' energy: -45.699 flat angles C4'-P-C4' energy: -48.150 flat angles P-C4'-P energy: -40.838 tors. eta vs tors. theta energy: -26.566 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -1085.134267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.134267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.334267 (E_RNA) where: Base-Base interactions energy: -652.602 where: short stacking energy: -254.934 Base-Backbone interact. energy: 0.107 local terms energy: -295.838663 where: bonds (distance) C4'-P energy: -59.340 bonds (distance) P-C4' energy: -60.085 flat angles C4'-P-C4' energy: -61.672 flat angles P-C4'-P energy: -45.290 tors. eta vs tors. theta energy: -69.452 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -1009.712761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.712761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.512761 (E_RNA) where: Base-Base interactions energy: -597.029 where: short stacking energy: -235.994 Base-Backbone interact. energy: -0.541 local terms energy: -278.942408 where: bonds (distance) C4'-P energy: -51.483 bonds (distance) P-C4' energy: -61.270 flat angles C4'-P-C4' energy: -61.194 flat angles P-C4'-P energy: -36.849 tors. eta vs tors. theta energy: -68.146 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -994.375299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.375299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.575299 (E_RNA) where: Base-Base interactions energy: -587.124 where: short stacking energy: -263.131 Base-Backbone interact. energy: 0.837 local terms energy: -271.288256 where: bonds (distance) C4'-P energy: -46.982 bonds (distance) P-C4' energy: -53.856 flat angles C4'-P-C4' energy: -56.869 flat angles P-C4'-P energy: -38.064 tors. eta vs tors. theta energy: -75.517 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -979.917982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.917982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.517982 (E_RNA) where: Base-Base interactions energy: -573.806 where: short stacking energy: -229.794 Base-Backbone interact. energy: -0.647 local terms energy: -274.064734 where: bonds (distance) C4'-P energy: -48.981 bonds (distance) P-C4' energy: -61.680 flat angles C4'-P-C4' energy: -55.324 flat angles P-C4'-P energy: -35.413 tors. eta vs tors. theta energy: -72.667 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -852.249252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.249252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.249252 (E_RNA) where: Base-Base interactions energy: -474.299 where: short stacking energy: -214.043 Base-Backbone interact. energy: -0.268 local terms energy: -251.681890 where: bonds (distance) C4'-P energy: -48.817 bonds (distance) P-C4' energy: -44.368 flat angles C4'-P-C4' energy: -61.734 flat angles P-C4'-P energy: -36.201 tors. eta vs tors. theta energy: -60.563 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -869.260255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.260255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.060255 (E_RNA) where: Base-Base interactions energy: -480.017 where: short stacking energy: -224.518 Base-Backbone interact. energy: 0.869 local terms energy: -256.912000 where: bonds (distance) C4'-P energy: -54.170 bonds (distance) P-C4' energy: -52.836 flat angles C4'-P-C4' energy: -51.147 flat angles P-C4'-P energy: -33.051 tors. eta vs tors. theta energy: -65.708 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -788.800216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.800216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.000216 (E_RNA) where: Base-Base interactions energy: -431.910 where: short stacking energy: -177.124 Base-Backbone interact. energy: -1.104 local terms energy: -218.985606 where: bonds (distance) C4'-P energy: -45.558 bonds (distance) P-C4' energy: -49.753 flat angles C4'-P-C4' energy: -53.502 flat angles P-C4'-P energy: -32.408 tors. eta vs tors. theta energy: -37.765 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -778.991602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.991602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.991602 (E_RNA) where: Base-Base interactions energy: -446.657 where: short stacking energy: -182.589 Base-Backbone interact. energy: -0.472 local terms energy: -196.861811 where: bonds (distance) C4'-P energy: -44.001 bonds (distance) P-C4' energy: -43.920 flat angles C4'-P-C4' energy: -46.012 flat angles P-C4'-P energy: -30.794 tors. eta vs tors. theta energy: -32.134 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -805.390233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.390233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.390233 (E_RNA) where: Base-Base interactions energy: -449.606 where: short stacking energy: -196.110 Base-Backbone interact. energy: 0.559 local terms energy: -221.343861 where: bonds (distance) C4'-P energy: -37.457 bonds (distance) P-C4' energy: -49.485 flat angles C4'-P-C4' energy: -43.954 flat angles P-C4'-P energy: -33.718 tors. eta vs tors. theta energy: -56.730 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -711.465361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.465361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.265361 (E_RNA) where: Base-Base interactions energy: -391.878 where: short stacking energy: -163.806 Base-Backbone interact. energy: 4.412 local terms energy: -190.799387 where: bonds (distance) C4'-P energy: -48.552 bonds (distance) P-C4' energy: -50.775 flat angles C4'-P-C4' energy: -33.581 flat angles P-C4'-P energy: -24.828 tors. eta vs tors. theta energy: -33.064 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -1067.069593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.069593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.069593 (E_RNA) where: Base-Base interactions energy: -636.039 where: short stacking energy: -246.702 Base-Backbone interact. energy: -1.116 local terms energy: -294.914194 where: bonds (distance) C4'-P energy: -56.171 bonds (distance) P-C4' energy: -57.593 flat angles C4'-P-C4' energy: -64.485 flat angles P-C4'-P energy: -42.390 tors. eta vs tors. theta energy: -74.274 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -1008.477936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.477936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.477936 (E_RNA) where: Base-Base interactions energy: -589.215 where: short stacking energy: -223.781 Base-Backbone interact. energy: -0.941 local terms energy: -283.321803 where: bonds (distance) C4'-P energy: -65.316 bonds (distance) P-C4' energy: -55.685 flat angles C4'-P-C4' energy: -59.214 flat angles P-C4'-P energy: -39.134 tors. eta vs tors. theta energy: -63.972 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -989.290220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.290220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.090220 (E_RNA) where: Base-Base interactions energy: -594.116 where: short stacking energy: -241.752 Base-Backbone interact. energy: 0.931 local terms energy: -262.904998 where: bonds (distance) C4'-P energy: -51.843 bonds (distance) P-C4' energy: -43.448 flat angles C4'-P-C4' energy: -56.849 flat angles P-C4'-P energy: -41.678 tors. eta vs tors. theta energy: -69.087 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -968.683188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.683188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.683188 (E_RNA) where: Base-Base interactions energy: -560.015 where: short stacking energy: -235.019 Base-Backbone interact. energy: -1.261 local terms energy: -272.406960 where: bonds (distance) C4'-P energy: -50.945 bonds (distance) P-C4' energy: -55.470 flat angles C4'-P-C4' energy: -59.863 flat angles P-C4'-P energy: -40.237 tors. eta vs tors. theta energy: -65.892 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -899.842144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.842144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.842144 (E_RNA) where: Base-Base interactions energy: -508.323 where: short stacking energy: -212.566 Base-Backbone interact. energy: 0.195 local terms energy: -256.713943 where: bonds (distance) C4'-P energy: -49.148 bonds (distance) P-C4' energy: -42.603 flat angles C4'-P-C4' energy: -62.334 flat angles P-C4'-P energy: -40.790 tors. eta vs tors. theta energy: -61.839 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -865.933740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.933740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.133740 (E_RNA) where: Base-Base interactions energy: -481.119 where: short stacking energy: -209.867 Base-Backbone interact. energy: -1.215 local terms energy: -255.798992 where: bonds (distance) C4'-P energy: -44.836 bonds (distance) P-C4' energy: -47.230 flat angles C4'-P-C4' energy: -62.288 flat angles P-C4'-P energy: -40.740 tors. eta vs tors. theta energy: -60.705 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -807.258324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.258324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.058324 (E_RNA) where: Base-Base interactions energy: -446.290 where: short stacking energy: -202.127 Base-Backbone interact. energy: -0.691 local terms energy: -227.077472 where: bonds (distance) C4'-P energy: -41.352 bonds (distance) P-C4' energy: -44.971 flat angles C4'-P-C4' energy: -52.623 flat angles P-C4'-P energy: -39.666 tors. eta vs tors. theta energy: -48.465 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -805.197577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.197577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.397577 (E_RNA) where: Base-Base interactions energy: -445.791 where: short stacking energy: -187.649 Base-Backbone interact. energy: 0.404 local terms energy: -223.011136 where: bonds (distance) C4'-P energy: -45.653 bonds (distance) P-C4' energy: -47.539 flat angles C4'-P-C4' energy: -51.112 flat angles P-C4'-P energy: -28.253 tors. eta vs tors. theta energy: -50.454 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -725.362635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.362635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.962635 (E_RNA) where: Base-Base interactions energy: -388.545 where: short stacking energy: -153.177 Base-Backbone interact. energy: -0.846 local terms energy: -204.571498 where: bonds (distance) C4'-P energy: -48.851 bonds (distance) P-C4' energy: -54.624 flat angles C4'-P-C4' energy: -42.738 flat angles P-C4'-P energy: -27.596 tors. eta vs tors. theta energy: -30.762 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -771.121086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.121086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.521086 (E_RNA) where: Base-Base interactions energy: -418.737 where: short stacking energy: -170.306 Base-Backbone interact. energy: -1.644 local terms energy: -221.140076 where: bonds (distance) C4'-P energy: -35.675 bonds (distance) P-C4' energy: -54.966 flat angles C4'-P-C4' energy: -52.869 flat angles P-C4'-P energy: -36.391 tors. eta vs tors. theta energy: -41.240 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -1053.928527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.928527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.928527 (E_RNA) where: Base-Base interactions energy: -636.936 where: short stacking energy: -240.594 Base-Backbone interact. energy: -0.260 local terms energy: -281.732250 where: bonds (distance) C4'-P energy: -54.868 bonds (distance) P-C4' energy: -60.688 flat angles C4'-P-C4' energy: -59.582 flat angles P-C4'-P energy: -42.997 tors. eta vs tors. theta energy: -63.598 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -1037.738258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.738258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.938258 (E_RNA) where: Base-Base interactions energy: -620.705 where: short stacking energy: -258.508 Base-Backbone interact. energy: -0.591 local terms energy: -279.641690 where: bonds (distance) C4'-P energy: -48.251 bonds (distance) P-C4' energy: -58.507 flat angles C4'-P-C4' energy: -55.455 flat angles P-C4'-P energy: -42.653 tors. eta vs tors. theta energy: -74.776 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -1001.007056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.007056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.807056 (E_RNA) where: Base-Base interactions energy: -577.968 where: short stacking energy: -240.177 Base-Backbone interact. energy: -0.349 local terms energy: -289.490720 where: bonds (distance) C4'-P energy: -59.690 bonds (distance) P-C4' energy: -52.784 flat angles C4'-P-C4' energy: -62.441 flat angles P-C4'-P energy: -43.140 tors. eta vs tors. theta energy: -71.436 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -967.807816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.807816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.807816 (E_RNA) where: Base-Base interactions energy: -562.458 where: short stacking energy: -255.296 Base-Backbone interact. energy: 0.489 local terms energy: -270.837983 where: bonds (distance) C4'-P energy: -52.534 bonds (distance) P-C4' energy: -53.169 flat angles C4'-P-C4' energy: -55.572 flat angles P-C4'-P energy: -35.598 tors. eta vs tors. theta energy: -73.965 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -953.619798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.619798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.419798 (E_RNA) where: Base-Base interactions energy: -572.239 where: short stacking energy: -253.463 Base-Backbone interact. energy: 0.924 local terms energy: -249.104024 where: bonds (distance) C4'-P energy: -34.742 bonds (distance) P-C4' energy: -43.144 flat angles C4'-P-C4' energy: -55.624 flat angles P-C4'-P energy: -38.512 tors. eta vs tors. theta energy: -77.082 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -872.098489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.098489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.098489 (E_RNA) where: Base-Base interactions energy: -506.161 where: short stacking energy: -212.197 Base-Backbone interact. energy: 0.821 local terms energy: -231.758691 where: bonds (distance) C4'-P energy: -44.128 bonds (distance) P-C4' energy: -43.439 flat angles C4'-P-C4' energy: -53.516 flat angles P-C4'-P energy: -35.105 tors. eta vs tors. theta energy: -55.570 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -822.654849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.654849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.854849 (E_RNA) where: Base-Base interactions energy: -445.967 where: short stacking energy: -190.418 Base-Backbone interact. energy: -1.525 local terms energy: -238.362970 where: bonds (distance) C4'-P energy: -51.180 bonds (distance) P-C4' energy: -46.344 flat angles C4'-P-C4' energy: -50.897 flat angles P-C4'-P energy: -32.342 tors. eta vs tors. theta energy: -57.601 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -772.944439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.944439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.544439 (E_RNA) where: Base-Base interactions energy: -426.611 where: short stacking energy: -170.336 Base-Backbone interact. energy: -1.545 local terms energy: -213.389171 where: bonds (distance) C4'-P energy: -43.232 bonds (distance) P-C4' energy: -50.098 flat angles C4'-P-C4' energy: -50.008 flat angles P-C4'-P energy: -33.162 tors. eta vs tors. theta energy: -36.890 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -770.154666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.154666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.354666 (E_RNA) where: Base-Base interactions energy: -403.011 where: short stacking energy: -171.235 Base-Backbone interact. energy: 0.454 local terms energy: -230.797783 where: bonds (distance) C4'-P energy: -45.261 bonds (distance) P-C4' energy: -50.472 flat angles C4'-P-C4' energy: -58.803 flat angles P-C4'-P energy: -31.617 tors. eta vs tors. theta energy: -44.645 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -728.536708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.536708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.336708 (E_RNA) where: Base-Base interactions energy: -397.808 where: short stacking energy: -171.672 Base-Backbone interact. energy: 2.585 local terms energy: -200.113367 where: bonds (distance) C4'-P energy: -48.642 bonds (distance) P-C4' energy: -33.355 flat angles C4'-P-C4' energy: -46.251 flat angles P-C4'-P energy: -23.690 tors. eta vs tors. theta energy: -48.175 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -1074.454597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.454597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.654597 (E_RNA) where: Base-Base interactions energy: -649.859 where: short stacking energy: -262.129 Base-Backbone interact. energy: -0.341 local terms energy: -287.454518 where: bonds (distance) C4'-P energy: -62.358 bonds (distance) P-C4' energy: -55.124 flat angles C4'-P-C4' energy: -58.685 flat angles P-C4'-P energy: -41.774 tors. eta vs tors. theta energy: -69.515 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -1026.066255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.066255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.866255 (E_RNA) where: Base-Base interactions energy: -604.819 where: short stacking energy: -248.857 Base-Backbone interact. energy: -1.072 local terms energy: -286.975339 where: bonds (distance) C4'-P energy: -60.604 bonds (distance) P-C4' energy: -55.657 flat angles C4'-P-C4' energy: -56.829 flat angles P-C4'-P energy: -41.722 tors. eta vs tors. theta energy: -72.163 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -1017.063532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.063532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.863532 (E_RNA) where: Base-Base interactions energy: -588.921 where: short stacking energy: -247.065 Base-Backbone interact. energy: -0.747 local terms energy: -294.195283 where: bonds (distance) C4'-P energy: -52.997 bonds (distance) P-C4' energy: -56.432 flat angles C4'-P-C4' energy: -70.285 flat angles P-C4'-P energy: -36.873 tors. eta vs tors. theta energy: -77.609 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -961.184814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.184814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.384814 (E_RNA) where: Base-Base interactions energy: -552.109 where: short stacking energy: -229.438 Base-Backbone interact. energy: -0.424 local terms energy: -271.851995 where: bonds (distance) C4'-P energy: -56.079 bonds (distance) P-C4' energy: -48.879 flat angles C4'-P-C4' energy: -59.981 flat angles P-C4'-P energy: -41.509 tors. eta vs tors. theta energy: -65.403 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -949.584039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.584039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.384039 (E_RNA) where: Base-Base interactions energy: -562.328 where: short stacking energy: -225.732 Base-Backbone interact. energy: -0.233 local terms energy: -253.822418 where: bonds (distance) C4'-P energy: -54.634 bonds (distance) P-C4' energy: -53.070 flat angles C4'-P-C4' energy: -56.833 flat angles P-C4'-P energy: -37.575 tors. eta vs tors. theta energy: -51.711 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -862.070219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.070219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.270219 (E_RNA) where: Base-Base interactions energy: -479.819 where: short stacking energy: -210.833 Base-Backbone interact. energy: -2.503 local terms energy: -242.948897 where: bonds (distance) C4'-P energy: -46.387 bonds (distance) P-C4' energy: -48.391 flat angles C4'-P-C4' energy: -53.930 flat angles P-C4'-P energy: -36.193 tors. eta vs tors. theta energy: -58.049 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -791.943978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.943978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.943978 (E_RNA) where: Base-Base interactions energy: -423.955 where: short stacking energy: -176.928 Base-Backbone interact. energy: -1.093 local terms energy: -231.896487 where: bonds (distance) C4'-P energy: -42.710 bonds (distance) P-C4' energy: -35.920 flat angles C4'-P-C4' energy: -60.307 flat angles P-C4'-P energy: -41.350 tors. eta vs tors. theta energy: -51.609 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -774.347990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.347990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.347990 (E_RNA) where: Base-Base interactions energy: -410.794 where: short stacking energy: -163.539 Base-Backbone interact. energy: -0.642 local terms energy: -227.912421 where: bonds (distance) C4'-P energy: -56.755 bonds (distance) P-C4' energy: -50.080 flat angles C4'-P-C4' energy: -61.939 flat angles P-C4'-P energy: -28.509 tors. eta vs tors. theta energy: -30.629 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -748.062377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.062377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.062377 (E_RNA) where: Base-Base interactions energy: -409.174 where: short stacking energy: -177.367 Base-Backbone interact. energy: -0.039 local terms energy: -203.849525 where: bonds (distance) C4'-P energy: -34.776 bonds (distance) P-C4' energy: -48.047 flat angles C4'-P-C4' energy: -46.464 flat angles P-C4'-P energy: -34.956 tors. eta vs tors. theta energy: -39.606 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -732.522328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.522328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.722328 (E_RNA) where: Base-Base interactions energy: -413.862 where: short stacking energy: -174.094 Base-Backbone interact. energy: -0.820 local terms energy: -181.040024 where: bonds (distance) C4'-P energy: -38.500 bonds (distance) P-C4' energy: -44.325 flat angles C4'-P-C4' energy: -50.997 flat angles P-C4'-P energy: -17.851 tors. eta vs tors. theta energy: -29.368 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -1077.822187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.822187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.022187 (E_RNA) where: Base-Base interactions energy: -637.823 where: short stacking energy: -253.701 Base-Backbone interact. energy: -0.810 local terms energy: -302.388319 where: bonds (distance) C4'-P energy: -54.111 bonds (distance) P-C4' energy: -59.562 flat angles C4'-P-C4' energy: -64.789 flat angles P-C4'-P energy: -47.542 tors. eta vs tors. theta energy: -76.384 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -1003.939936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.939936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.139936 (E_RNA) where: Base-Base interactions energy: -579.533 where: short stacking energy: -249.952 Base-Backbone interact. energy: -1.412 local terms energy: -286.195280 where: bonds (distance) C4'-P energy: -47.012 bonds (distance) P-C4' energy: -58.084 flat angles C4'-P-C4' energy: -62.092 flat angles P-C4'-P energy: -37.813 tors. eta vs tors. theta energy: -81.194 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -998.186684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.186684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.986684 (E_RNA) where: Base-Base interactions energy: -595.735 where: short stacking energy: -246.248 Base-Backbone interact. energy: -1.286 local terms energy: -267.966242 where: bonds (distance) C4'-P energy: -60.870 bonds (distance) P-C4' energy: -53.617 flat angles C4'-P-C4' energy: -52.175 flat angles P-C4'-P energy: -36.253 tors. eta vs tors. theta energy: -65.051 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -951.667172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.667172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.667172 (E_RNA) where: Base-Base interactions energy: -549.845 where: short stacking energy: -241.179 Base-Backbone interact. energy: -1.246 local terms energy: -265.575795 where: bonds (distance) C4'-P energy: -47.806 bonds (distance) P-C4' energy: -53.404 flat angles C4'-P-C4' energy: -56.017 flat angles P-C4'-P energy: -41.357 tors. eta vs tors. theta energy: -66.992 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -912.341551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.341551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.141551 (E_RNA) where: Base-Base interactions energy: -518.535 where: short stacking energy: -226.177 Base-Backbone interact. energy: 1.043 local terms energy: -261.650310 where: bonds (distance) C4'-P energy: -48.837 bonds (distance) P-C4' energy: -54.975 flat angles C4'-P-C4' energy: -55.225 flat angles P-C4'-P energy: -38.651 tors. eta vs tors. theta energy: -63.962 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -839.007725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.007725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.807725 (E_RNA) where: Base-Base interactions energy: -454.011 where: short stacking energy: -191.304 Base-Backbone interact. energy: -2.570 local terms energy: -249.226363 where: bonds (distance) C4'-P energy: -41.444 bonds (distance) P-C4' energy: -50.330 flat angles C4'-P-C4' energy: -58.993 flat angles P-C4'-P energy: -42.313 tors. eta vs tors. theta energy: -56.147 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -835.943899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.943899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.143899 (E_RNA) where: Base-Base interactions energy: -472.387 where: short stacking energy: -195.237 Base-Backbone interact. energy: 0.053 local terms energy: -226.810128 where: bonds (distance) C4'-P energy: -55.780 bonds (distance) P-C4' energy: -49.362 flat angles C4'-P-C4' energy: -45.214 flat angles P-C4'-P energy: -27.758 tors. eta vs tors. theta energy: -48.696 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -763.347258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.347258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.947258 (E_RNA) where: Base-Base interactions energy: -417.047 where: short stacking energy: -182.204 Base-Backbone interact. energy: 2.656 local terms energy: -217.557216 where: bonds (distance) C4'-P energy: -45.720 bonds (distance) P-C4' energy: -47.669 flat angles C4'-P-C4' energy: -62.207 flat angles P-C4'-P energy: -23.698 tors. eta vs tors. theta energy: -38.264 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -748.790115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.790115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.790115 (E_RNA) where: Base-Base interactions energy: -419.322 where: short stacking energy: -167.746 Base-Backbone interact. energy: -1.191 local terms energy: -193.276757 where: bonds (distance) C4'-P energy: -34.429 bonds (distance) P-C4' energy: -42.998 flat angles C4'-P-C4' energy: -60.093 flat angles P-C4'-P energy: -24.963 tors. eta vs tors. theta energy: -30.793 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -720.707213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.707213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.707213 (E_RNA) where: Base-Base interactions energy: -385.057 where: short stacking energy: -152.936 Base-Backbone interact. energy: 0.317 local terms energy: -200.967115 where: bonds (distance) C4'-P energy: -47.865 bonds (distance) P-C4' energy: -41.479 flat angles C4'-P-C4' energy: -46.678 flat angles P-C4'-P energy: -31.007 tors. eta vs tors. theta energy: -33.938 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -1080.343765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.343765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.543765 (E_RNA) where: Base-Base interactions energy: -657.760 where: short stacking energy: -259.799 Base-Backbone interact. energy: -2.263 local terms energy: -283.520940 where: bonds (distance) C4'-P energy: -59.752 bonds (distance) P-C4' energy: -54.813 flat angles C4'-P-C4' energy: -60.383 flat angles P-C4'-P energy: -41.211 tors. eta vs tors. theta energy: -67.362 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -1034.253868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.253868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.253868 (E_RNA) where: Base-Base interactions energy: -611.212 where: short stacking energy: -242.496 Base-Backbone interact. energy: -0.132 local terms energy: -287.910147 where: bonds (distance) C4'-P energy: -57.384 bonds (distance) P-C4' energy: -54.186 flat angles C4'-P-C4' energy: -63.542 flat angles P-C4'-P energy: -43.290 tors. eta vs tors. theta energy: -69.509 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -990.951165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.951165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.951165 (E_RNA) where: Base-Base interactions energy: -571.611 where: short stacking energy: -232.341 Base-Backbone interact. energy: -1.122 local terms energy: -283.217936 where: bonds (distance) C4'-P energy: -51.812 bonds (distance) P-C4' energy: -52.911 flat angles C4'-P-C4' energy: -62.168 flat angles P-C4'-P energy: -45.308 tors. eta vs tors. theta energy: -71.020 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -937.614127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.614127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.814127 (E_RNA) where: Base-Base interactions energy: -541.100 where: short stacking energy: -237.213 Base-Backbone interact. energy: -0.186 local terms energy: -259.528532 where: bonds (distance) C4'-P energy: -45.188 bonds (distance) P-C4' energy: -58.834 flat angles C4'-P-C4' energy: -47.077 flat angles P-C4'-P energy: -43.522 tors. eta vs tors. theta energy: -64.907 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -916.179824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.179824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.179824 (E_RNA) where: Base-Base interactions energy: -530.912 where: short stacking energy: -215.002 Base-Backbone interact. energy: 0.883 local terms energy: -251.150846 where: bonds (distance) C4'-P energy: -44.930 bonds (distance) P-C4' energy: -46.441 flat angles C4'-P-C4' energy: -60.508 flat angles P-C4'-P energy: -35.610 tors. eta vs tors. theta energy: -63.663 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -858.097847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.097847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.897848 (E_RNA) where: Base-Base interactions energy: -491.698 where: short stacking energy: -209.775 Base-Backbone interact. energy: -1.095 local terms energy: -232.104890 where: bonds (distance) C4'-P energy: -43.806 bonds (distance) P-C4' energy: -48.973 flat angles C4'-P-C4' energy: -53.901 flat angles P-C4'-P energy: -31.108 tors. eta vs tors. theta energy: -54.316 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -825.911252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.911252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.911252 (E_RNA) where: Base-Base interactions energy: -462.259 where: short stacking energy: -190.786 Base-Backbone interact. energy: -1.190 local terms energy: -227.462330 where: bonds (distance) C4'-P energy: -43.058 bonds (distance) P-C4' energy: -48.400 flat angles C4'-P-C4' energy: -54.685 flat angles P-C4'-P energy: -27.701 tors. eta vs tors. theta energy: -53.618 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -745.619528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.619528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.619528 (E_RNA) where: Base-Base interactions energy: -391.143 where: short stacking energy: -161.998 Base-Backbone interact. energy: 2.324 local terms energy: -221.799797 where: bonds (distance) C4'-P energy: -46.595 bonds (distance) P-C4' energy: -45.828 flat angles C4'-P-C4' energy: -54.129 flat angles P-C4'-P energy: -36.299 tors. eta vs tors. theta energy: -38.950 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -731.814440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.814440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.214440 (E_RNA) where: Base-Base interactions energy: -416.612 where: short stacking energy: -171.549 Base-Backbone interact. energy: 0.081 local terms energy: -185.683276 where: bonds (distance) C4'-P energy: -45.347 bonds (distance) P-C4' energy: -40.762 flat angles C4'-P-C4' energy: -44.869 flat angles P-C4'-P energy: -19.960 tors. eta vs tors. theta energy: -34.744 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -734.068459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.068459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.668459 (E_RNA) where: Base-Base interactions energy: -397.225 where: short stacking energy: -167.590 Base-Backbone interact. energy: -1.337 local terms energy: -204.106060 where: bonds (distance) C4'-P energy: -36.757 bonds (distance) P-C4' energy: -49.713 flat angles C4'-P-C4' energy: -50.787 flat angles P-C4'-P energy: -27.931 tors. eta vs tors. theta energy: -38.918 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -1074.653513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.653513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.653513 (E_RNA) where: Base-Base interactions energy: -656.093 where: short stacking energy: -245.755 Base-Backbone interact. energy: 0.673 local terms energy: -284.232754 where: bonds (distance) C4'-P energy: -52.444 bonds (distance) P-C4' energy: -57.298 flat angles C4'-P-C4' energy: -59.829 flat angles P-C4'-P energy: -47.013 tors. eta vs tors. theta energy: -67.649 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -1018.962471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.962471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.762471 (E_RNA) where: Base-Base interactions energy: -589.813 where: short stacking energy: -255.465 Base-Backbone interact. energy: -0.624 local terms energy: -295.325889 where: bonds (distance) C4'-P energy: -56.932 bonds (distance) P-C4' energy: -57.588 flat angles C4'-P-C4' energy: -54.218 flat angles P-C4'-P energy: -48.014 tors. eta vs tors. theta energy: -78.574 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -987.220885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.220885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.820885 (E_RNA) where: Base-Base interactions energy: -576.914 where: short stacking energy: -232.180 Base-Backbone interact. energy: -1.757 local terms energy: -277.150604 where: bonds (distance) C4'-P energy: -57.416 bonds (distance) P-C4' energy: -57.586 flat angles C4'-P-C4' energy: -58.246 flat angles P-C4'-P energy: -36.222 tors. eta vs tors. theta energy: -67.680 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -950.007653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.007653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.807653 (E_RNA) where: Base-Base interactions energy: -559.823 where: short stacking energy: -255.716 Base-Backbone interact. energy: -0.176 local terms energy: -256.808041 where: bonds (distance) C4'-P energy: -47.564 bonds (distance) P-C4' energy: -54.906 flat angles C4'-P-C4' energy: -54.468 flat angles P-C4'-P energy: -33.459 tors. eta vs tors. theta energy: -66.411 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -918.677110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.677110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.477110 (E_RNA) where: Base-Base interactions energy: -516.742 where: short stacking energy: -212.893 Base-Backbone interact. energy: -0.124 local terms energy: -268.610553 where: bonds (distance) C4'-P energy: -54.502 bonds (distance) P-C4' energy: -58.006 flat angles C4'-P-C4' energy: -61.865 flat angles P-C4'-P energy: -38.689 tors. eta vs tors. theta energy: -55.549 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -867.865614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.865614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.465614 (E_RNA) where: Base-Base interactions energy: -480.195 where: short stacking energy: -213.538 Base-Backbone interact. energy: 1.082 local terms energy: -257.352639 where: bonds (distance) C4'-P energy: -51.428 bonds (distance) P-C4' energy: -58.242 flat angles C4'-P-C4' energy: -52.362 flat angles P-C4'-P energy: -33.555 tors. eta vs tors. theta energy: -61.766 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -821.362282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.362282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.362282 (E_RNA) where: Base-Base interactions energy: -466.077 where: short stacking energy: -202.090 Base-Backbone interact. energy: -0.765 local terms energy: -219.520587 where: bonds (distance) C4'-P energy: -50.889 bonds (distance) P-C4' energy: -47.357 flat angles C4'-P-C4' energy: -42.350 flat angles P-C4'-P energy: -31.354 tors. eta vs tors. theta energy: -47.571 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -786.410794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.410794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.010794 (E_RNA) where: Base-Base interactions energy: -431.863 where: short stacking energy: -195.071 Base-Backbone interact. energy: -0.960 local terms energy: -222.187417 where: bonds (distance) C4'-P energy: -46.239 bonds (distance) P-C4' energy: -42.810 flat angles C4'-P-C4' energy: -49.917 flat angles P-C4'-P energy: -31.693 tors. eta vs tors. theta energy: -51.528 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -734.089069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.089069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.889069 (E_RNA) where: Base-Base interactions energy: -393.133 where: short stacking energy: -158.790 Base-Backbone interact. energy: -1.030 local terms energy: -206.725966 where: bonds (distance) C4'-P energy: -39.214 bonds (distance) P-C4' energy: -51.452 flat angles C4'-P-C4' energy: -47.461 flat angles P-C4'-P energy: -36.434 tors. eta vs tors. theta energy: -32.165 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -725.652307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.652307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.052307 (E_RNA) where: Base-Base interactions energy: -387.833 where: short stacking energy: -167.780 Base-Backbone interact. energy: 0.873 local terms energy: -209.092402 where: bonds (distance) C4'-P energy: -40.117 bonds (distance) P-C4' energy: -44.142 flat angles C4'-P-C4' energy: -58.474 flat angles P-C4'-P energy: -30.592 tors. eta vs tors. theta energy: -35.768 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -1070.884530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.884530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.084530 (E_RNA) where: Base-Base interactions energy: -656.239 where: short stacking energy: -257.430 Base-Backbone interact. energy: -0.367 local terms energy: -277.479384 where: bonds (distance) C4'-P energy: -45.687 bonds (distance) P-C4' energy: -56.752 flat angles C4'-P-C4' energy: -58.573 flat angles P-C4'-P energy: -43.493 tors. eta vs tors. theta energy: -72.975 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -1015.554912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.554912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.554912 (E_RNA) where: Base-Base interactions energy: -577.585 where: short stacking energy: -245.889 Base-Backbone interact. energy: -1.435 local terms energy: -301.534445 where: bonds (distance) C4'-P energy: -59.322 bonds (distance) P-C4' energy: -55.795 flat angles C4'-P-C4' energy: -64.683 flat angles P-C4'-P energy: -46.006 tors. eta vs tors. theta energy: -75.728 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -997.131110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.131110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.331110 (E_RNA) where: Base-Base interactions energy: -580.074 where: short stacking energy: -238.634 Base-Backbone interact. energy: -1.145 local terms energy: -279.112213 where: bonds (distance) C4'-P energy: -49.218 bonds (distance) P-C4' energy: -60.930 flat angles C4'-P-C4' energy: -58.448 flat angles P-C4'-P energy: -48.045 tors. eta vs tors. theta energy: -62.471 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -970.094191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.094191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.094191 (E_RNA) where: Base-Base interactions energy: -564.433 where: short stacking energy: -242.190 Base-Backbone interact. energy: -0.811 local terms energy: -269.849913 where: bonds (distance) C4'-P energy: -50.111 bonds (distance) P-C4' energy: -54.429 flat angles C4'-P-C4' energy: -59.062 flat angles P-C4'-P energy: -37.103 tors. eta vs tors. theta energy: -69.145 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -888.307503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.307503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.307503 (E_RNA) where: Base-Base interactions energy: -489.489 where: short stacking energy: -217.150 Base-Backbone interact. energy: -0.867 local terms energy: -262.951433 where: bonds (distance) C4'-P energy: -51.715 bonds (distance) P-C4' energy: -51.868 flat angles C4'-P-C4' energy: -58.264 flat angles P-C4'-P energy: -35.854 tors. eta vs tors. theta energy: -65.250 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -879.616930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.616930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.816930 (E_RNA) where: Base-Base interactions energy: -492.790 where: short stacking energy: -210.820 Base-Backbone interact. energy: -0.902 local terms energy: -249.125011 where: bonds (distance) C4'-P energy: -50.106 bonds (distance) P-C4' energy: -52.544 flat angles C4'-P-C4' energy: -52.120 flat angles P-C4'-P energy: -39.842 tors. eta vs tors. theta energy: -54.512 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -821.361573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.361573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.161573 (E_RNA) where: Base-Base interactions energy: -453.485 where: short stacking energy: -195.961 Base-Backbone interact. energy: -0.385 local terms energy: -234.291402 where: bonds (distance) C4'-P energy: -42.713 bonds (distance) P-C4' energy: -49.230 flat angles C4'-P-C4' energy: -47.888 flat angles P-C4'-P energy: -34.379 tors. eta vs tors. theta energy: -60.082 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -751.338567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.338567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.138567 (E_RNA) where: Base-Base interactions energy: -403.187 where: short stacking energy: -160.826 Base-Backbone interact. energy: -0.260 local terms energy: -214.691808 where: bonds (distance) C4'-P energy: -48.340 bonds (distance) P-C4' energy: -55.438 flat angles C4'-P-C4' energy: -35.720 flat angles P-C4'-P energy: -29.294 tors. eta vs tors. theta energy: -45.900 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -736.936665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.936665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.736665 (E_RNA) where: Base-Base interactions energy: -382.177 where: short stacking energy: -168.870 Base-Backbone interact. energy: -0.638 local terms energy: -220.921808 where: bonds (distance) C4'-P energy: -44.939 bonds (distance) P-C4' energy: -44.786 flat angles C4'-P-C4' energy: -48.912 flat angles P-C4'-P energy: -39.220 tors. eta vs tors. theta energy: -43.065 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -732.276745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.276745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.076745 (E_RNA) where: Base-Base interactions energy: -393.155 where: short stacking energy: -148.097 Base-Backbone interact. energy: -1.551 local terms energy: -204.370210 where: bonds (distance) C4'-P energy: -46.399 bonds (distance) P-C4' energy: -40.976 flat angles C4'-P-C4' energy: -51.567 flat angles P-C4'-P energy: -27.724 tors. eta vs tors. theta energy: -37.705 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -1072.342911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.342911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.542911 (E_RNA) where: Base-Base interactions energy: -640.848 where: short stacking energy: -264.453 Base-Backbone interact. energy: -1.718 local terms energy: -292.977508 where: bonds (distance) C4'-P energy: -38.693 bonds (distance) P-C4' energy: -56.890 flat angles C4'-P-C4' energy: -62.830 flat angles P-C4'-P energy: -49.478 tors. eta vs tors. theta energy: -85.087 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -1044.268701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.268701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.468701 (E_RNA) where: Base-Base interactions energy: -623.349 where: short stacking energy: -277.901 Base-Backbone interact. energy: -2.347 local terms energy: -281.773187 where: bonds (distance) C4'-P energy: -57.260 bonds (distance) P-C4' energy: -46.082 flat angles C4'-P-C4' energy: -61.674 flat angles P-C4'-P energy: -36.507 tors. eta vs tors. theta energy: -80.250 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -995.426426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.426426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.226426 (E_RNA) where: Base-Base interactions energy: -597.922 where: short stacking energy: -243.621 Base-Backbone interact. energy: -1.702 local terms energy: -262.602310 where: bonds (distance) C4'-P energy: -47.740 bonds (distance) P-C4' energy: -54.310 flat angles C4'-P-C4' energy: -57.120 flat angles P-C4'-P energy: -34.942 tors. eta vs tors. theta energy: -68.490 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -926.136522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.136522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.136522 (E_RNA) where: Base-Base interactions energy: -529.522 where: short stacking energy: -243.603 Base-Backbone interact. energy: -0.157 local terms energy: -261.457744 where: bonds (distance) C4'-P energy: -48.017 bonds (distance) P-C4' energy: -46.518 flat angles C4'-P-C4' energy: -63.027 flat angles P-C4'-P energy: -46.258 tors. eta vs tors. theta energy: -57.637 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -945.379389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.379389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.779389 (E_RNA) where: Base-Base interactions energy: -561.931 where: short stacking energy: -238.407 Base-Backbone interact. energy: -0.979 local terms energy: -252.869315 where: bonds (distance) C4'-P energy: -55.082 bonds (distance) P-C4' energy: -48.021 flat angles C4'-P-C4' energy: -60.953 flat angles P-C4'-P energy: -29.429 tors. eta vs tors. theta energy: -59.384 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -887.026038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.026038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.026038 (E_RNA) where: Base-Base interactions energy: -498.464 where: short stacking energy: -214.630 Base-Backbone interact. energy: -1.045 local terms energy: -252.517591 where: bonds (distance) C4'-P energy: -50.560 bonds (distance) P-C4' energy: -51.161 flat angles C4'-P-C4' energy: -52.476 flat angles P-C4'-P energy: -36.668 tors. eta vs tors. theta energy: -61.653 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -828.374206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.374206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.374206 (E_RNA) where: Base-Base interactions energy: -448.711 where: short stacking energy: -197.521 Base-Backbone interact. energy: -0.314 local terms energy: -244.348373 where: bonds (distance) C4'-P energy: -46.230 bonds (distance) P-C4' energy: -50.549 flat angles C4'-P-C4' energy: -54.243 flat angles P-C4'-P energy: -32.339 tors. eta vs tors. theta energy: -60.987 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -775.554516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.554516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.754516 (E_RNA) where: Base-Base interactions energy: -419.319 where: short stacking energy: -167.201 Base-Backbone interact. energy: -0.603 local terms energy: -218.832327 where: bonds (distance) C4'-P energy: -49.602 bonds (distance) P-C4' energy: -58.494 flat angles C4'-P-C4' energy: -51.327 flat angles P-C4'-P energy: -18.853 tors. eta vs tors. theta energy: -40.556 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -733.858067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.858067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.858067 (E_RNA) where: Base-Base interactions energy: -397.747 where: short stacking energy: -165.075 Base-Backbone interact. energy: -0.713 local terms energy: -200.398616 where: bonds (distance) C4'-P energy: -40.399 bonds (distance) P-C4' energy: -41.337 flat angles C4'-P-C4' energy: -48.793 flat angles P-C4'-P energy: -25.995 tors. eta vs tors. theta energy: -43.875 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -716.632859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.632859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.432859 (E_RNA) where: Base-Base interactions energy: -389.134 where: short stacking energy: -157.310 Base-Backbone interact. energy: -2.025 local terms energy: -192.273614 where: bonds (distance) C4'-P energy: -37.459 bonds (distance) P-C4' energy: -46.393 flat angles C4'-P-C4' energy: -47.434 flat angles P-C4'-P energy: -24.389 tors. eta vs tors. theta energy: -36.599 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -1051.247990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.247990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.247990 (E_RNA) where: Base-Base interactions energy: -622.995 where: short stacking energy: -274.643 Base-Backbone interact. energy: -1.704 local terms energy: -291.549096 where: bonds (distance) C4'-P energy: -54.800 bonds (distance) P-C4' energy: -64.476 flat angles C4'-P-C4' energy: -62.222 flat angles P-C4'-P energy: -36.723 tors. eta vs tors. theta energy: -73.328 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -1025.370486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.370486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.370486 (E_RNA) where: Base-Base interactions energy: -606.696 where: short stacking energy: -251.229 Base-Backbone interact. energy: -0.795 local terms energy: -282.879202 where: bonds (distance) C4'-P energy: -55.308 bonds (distance) P-C4' energy: -51.247 flat angles C4'-P-C4' energy: -55.697 flat angles P-C4'-P energy: -46.631 tors. eta vs tors. theta energy: -73.995 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -996.339582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.339582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.539582 (E_RNA) where: Base-Base interactions energy: -585.394 where: short stacking energy: -248.513 Base-Backbone interact. energy: 4.128 local terms energy: -278.273935 where: bonds (distance) C4'-P energy: -50.737 bonds (distance) P-C4' energy: -54.473 flat angles C4'-P-C4' energy: -62.208 flat angles P-C4'-P energy: -41.687 tors. eta vs tors. theta energy: -69.168 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -940.865121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.865121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.065121 (E_RNA) where: Base-Base interactions energy: -529.418 where: short stacking energy: -245.395 Base-Backbone interact. energy: -0.747 local terms energy: -273.899782 where: bonds (distance) C4'-P energy: -53.948 bonds (distance) P-C4' energy: -48.823 flat angles C4'-P-C4' energy: -60.186 flat angles P-C4'-P energy: -43.809 tors. eta vs tors. theta energy: -67.134 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -919.827307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.827307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.827307 (E_RNA) where: Base-Base interactions energy: -532.832 where: short stacking energy: -231.378 Base-Backbone interact. energy: -1.930 local terms energy: -250.065318 where: bonds (distance) C4'-P energy: -48.889 bonds (distance) P-C4' energy: -42.042 flat angles C4'-P-C4' energy: -49.419 flat angles P-C4'-P energy: -43.756 tors. eta vs tors. theta energy: -65.959 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -910.266894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.266894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.066894 (E_RNA) where: Base-Base interactions energy: -540.397 where: short stacking energy: -228.532 Base-Backbone interact. energy: 0.835 local terms energy: -237.505218 where: bonds (distance) C4'-P energy: -38.239 bonds (distance) P-C4' energy: -44.369 flat angles C4'-P-C4' energy: -50.394 flat angles P-C4'-P energy: -38.459 tors. eta vs tors. theta energy: -66.044 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -827.034901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.034901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.234901 (E_RNA) where: Base-Base interactions energy: -467.230 where: short stacking energy: -192.578 Base-Backbone interact. energy: -0.038 local terms energy: -222.966769 where: bonds (distance) C4'-P energy: -54.112 bonds (distance) P-C4' energy: -42.640 flat angles C4'-P-C4' energy: -56.579 flat angles P-C4'-P energy: -15.250 tors. eta vs tors. theta energy: -54.385 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -740.025584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.025584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.025584 (E_RNA) where: Base-Base interactions energy: -405.686 where: short stacking energy: -165.403 Base-Backbone interact. energy: -0.599 local terms energy: -198.740530 where: bonds (distance) C4'-P energy: -48.460 bonds (distance) P-C4' energy: -51.517 flat angles C4'-P-C4' energy: -40.829 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -35.226 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -730.528023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.528023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.528023 (E_RNA) where: Base-Base interactions energy: -393.151 where: short stacking energy: -155.740 Base-Backbone interact. energy: 6.137 local terms energy: -208.513104 where: bonds (distance) C4'-P energy: -44.649 bonds (distance) P-C4' energy: -46.516 flat angles C4'-P-C4' energy: -55.637 flat angles P-C4'-P energy: -34.163 tors. eta vs tors. theta energy: -27.547 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -729.840787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.840787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.640787 (E_RNA) where: Base-Base interactions energy: -389.195 where: short stacking energy: -161.851 Base-Backbone interact. energy: -0.259 local terms energy: -216.186200 where: bonds (distance) C4'-P energy: -41.276 bonds (distance) P-C4' energy: -47.076 flat angles C4'-P-C4' energy: -51.099 flat angles P-C4'-P energy: -31.980 tors. eta vs tors. theta energy: -44.754 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -1047.393019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.393019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.393019 (E_RNA) where: Base-Base interactions energy: -638.452 where: short stacking energy: -266.631 Base-Backbone interact. energy: 0.201 local terms energy: -274.141948 where: bonds (distance) C4'-P energy: -48.685 bonds (distance) P-C4' energy: -55.171 flat angles C4'-P-C4' energy: -62.020 flat angles P-C4'-P energy: -39.735 tors. eta vs tors. theta energy: -68.532 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -1027.983362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.983362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.183362 (E_RNA) where: Base-Base interactions energy: -608.934 where: short stacking energy: -237.641 Base-Backbone interact. energy: -0.422 local terms energy: -281.827730 where: bonds (distance) C4'-P energy: -58.285 bonds (distance) P-C4' energy: -57.593 flat angles C4'-P-C4' energy: -63.036 flat angles P-C4'-P energy: -34.853 tors. eta vs tors. theta energy: -68.060 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -973.176280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.176280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.976280 (E_RNA) where: Base-Base interactions energy: -577.173 where: short stacking energy: -261.730 Base-Backbone interact. energy: 2.960 local terms energy: -265.762517 where: bonds (distance) C4'-P energy: -49.553 bonds (distance) P-C4' energy: -46.857 flat angles C4'-P-C4' energy: -53.023 flat angles P-C4'-P energy: -40.318 tors. eta vs tors. theta energy: -76.011 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -962.163274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.163274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.163274 (E_RNA) where: Base-Base interactions energy: -547.777 where: short stacking energy: -237.750 Base-Backbone interact. energy: -0.831 local terms energy: -278.555417 where: bonds (distance) C4'-P energy: -59.461 bonds (distance) P-C4' energy: -54.507 flat angles C4'-P-C4' energy: -58.901 flat angles P-C4'-P energy: -43.775 tors. eta vs tors. theta energy: -61.912 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -925.898820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.898820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.098820 (E_RNA) where: Base-Base interactions energy: -521.316 where: short stacking energy: -243.444 Base-Backbone interact. energy: 0.053 local terms energy: -267.836017 where: bonds (distance) C4'-P energy: -44.614 bonds (distance) P-C4' energy: -53.884 flat angles C4'-P-C4' energy: -62.488 flat angles P-C4'-P energy: -35.060 tors. eta vs tors. theta energy: -71.789 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -886.372168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.372168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.172168 (E_RNA) where: Base-Base interactions energy: -525.330 where: short stacking energy: -225.736 Base-Backbone interact. energy: -0.068 local terms energy: -227.773732 where: bonds (distance) C4'-P energy: -37.597 bonds (distance) P-C4' energy: -51.455 flat angles C4'-P-C4' energy: -49.352 flat angles P-C4'-P energy: -34.185 tors. eta vs tors. theta energy: -55.185 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -806.228487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.228487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.028487 (E_RNA) where: Base-Base interactions energy: -444.681 where: short stacking energy: -196.111 Base-Backbone interact. energy: -0.315 local terms energy: -228.032116 where: bonds (distance) C4'-P energy: -44.381 bonds (distance) P-C4' energy: -56.452 flat angles C4'-P-C4' energy: -47.995 flat angles P-C4'-P energy: -33.995 tors. eta vs tors. theta energy: -45.210 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -763.781581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.781581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.581581 (E_RNA) where: Base-Base interactions energy: -421.492 where: short stacking energy: -178.249 Base-Backbone interact. energy: 2.716 local terms energy: -211.805949 where: bonds (distance) C4'-P energy: -45.403 bonds (distance) P-C4' energy: -40.845 flat angles C4'-P-C4' energy: -41.676 flat angles P-C4'-P energy: -39.170 tors. eta vs tors. theta energy: -44.712 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -745.443064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.443064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.243064 (E_RNA) where: Base-Base interactions energy: -395.181 where: short stacking energy: -161.244 Base-Backbone interact. energy: 0.741 local terms energy: -217.803559 where: bonds (distance) C4'-P energy: -50.050 bonds (distance) P-C4' energy: -44.087 flat angles C4'-P-C4' energy: -50.965 flat angles P-C4'-P energy: -34.604 tors. eta vs tors. theta energy: -38.098 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -737.208229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.208229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.608229 (E_RNA) where: Base-Base interactions energy: -423.671 where: short stacking energy: -175.987 Base-Backbone interact. energy: -1.679 local terms energy: -182.257705 where: bonds (distance) C4'-P energy: -40.722 bonds (distance) P-C4' energy: -50.551 flat angles C4'-P-C4' energy: -33.681 flat angles P-C4'-P energy: -22.552 tors. eta vs tors. theta energy: -34.751 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -1064.253646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.253646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.453646 (E_RNA) where: Base-Base interactions energy: -634.544 where: short stacking energy: -276.974 Base-Backbone interact. energy: 2.369 local terms energy: -295.278808 where: bonds (distance) C4'-P energy: -58.136 bonds (distance) P-C4' energy: -54.251 flat angles C4'-P-C4' energy: -68.797 flat angles P-C4'-P energy: -43.605 tors. eta vs tors. theta energy: -70.489 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -1053.607743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.607743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.407743 (E_RNA) where: Base-Base interactions energy: -628.128 where: short stacking energy: -254.043 Base-Backbone interact. energy: 0.017 local terms energy: -292.296863 where: bonds (distance) C4'-P energy: -52.438 bonds (distance) P-C4' energy: -59.895 flat angles C4'-P-C4' energy: -58.093 flat angles P-C4'-P energy: -49.044 tors. eta vs tors. theta energy: -72.827 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -1000.816423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.816423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.816423 (E_RNA) where: Base-Base interactions energy: -599.246 where: short stacking energy: -266.818 Base-Backbone interact. energy: -0.254 local terms energy: -266.317033 where: bonds (distance) C4'-P energy: -42.925 bonds (distance) P-C4' energy: -47.539 flat angles C4'-P-C4' energy: -62.716 flat angles P-C4'-P energy: -36.505 tors. eta vs tors. theta energy: -76.632 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -938.546221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.546221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.746221 (E_RNA) where: Base-Base interactions energy: -540.946 where: short stacking energy: -221.656 Base-Backbone interact. energy: -1.911 local terms energy: -258.889514 where: bonds (distance) C4'-P energy: -52.481 bonds (distance) P-C4' energy: -56.524 flat angles C4'-P-C4' energy: -54.650 flat angles P-C4'-P energy: -35.197 tors. eta vs tors. theta energy: -60.038 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -884.619069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.619069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.619069 (E_RNA) where: Base-Base interactions energy: -498.343 where: short stacking energy: -225.092 Base-Backbone interact. energy: -0.493 local terms energy: -250.782590 where: bonds (distance) C4'-P energy: -49.870 bonds (distance) P-C4' energy: -50.289 flat angles C4'-P-C4' energy: -57.049 flat angles P-C4'-P energy: -29.240 tors. eta vs tors. theta energy: -64.335 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -912.455004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.455004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.455004 (E_RNA) where: Base-Base interactions energy: -540.392 where: short stacking energy: -222.665 Base-Backbone interact. energy: -0.895 local terms energy: -236.167250 where: bonds (distance) C4'-P energy: -52.624 bonds (distance) P-C4' energy: -49.242 flat angles C4'-P-C4' energy: -48.583 flat angles P-C4'-P energy: -28.582 tors. eta vs tors. theta energy: -57.136 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -846.088269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.088269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.088269 (E_RNA) where: Base-Base interactions energy: -466.387 where: short stacking energy: -198.732 Base-Backbone interact. energy: -0.778 local terms energy: -243.923482 where: bonds (distance) C4'-P energy: -50.636 bonds (distance) P-C4' energy: -56.088 flat angles C4'-P-C4' energy: -58.204 flat angles P-C4'-P energy: -29.493 tors. eta vs tors. theta energy: -49.502 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -790.427557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.427557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.427557 (E_RNA) where: Base-Base interactions energy: -435.151 where: short stacking energy: -175.645 Base-Backbone interact. energy: 1.882 local terms energy: -222.159051 where: bonds (distance) C4'-P energy: -44.533 bonds (distance) P-C4' energy: -46.905 flat angles C4'-P-C4' energy: -54.655 flat angles P-C4'-P energy: -32.910 tors. eta vs tors. theta energy: -43.157 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -738.599896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.599896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.799896 (E_RNA) where: Base-Base interactions energy: -405.952 where: short stacking energy: -165.025 Base-Backbone interact. energy: 1.751 local terms energy: -197.599387 where: bonds (distance) C4'-P energy: -53.468 bonds (distance) P-C4' energy: -44.027 flat angles C4'-P-C4' energy: -44.854 flat angles P-C4'-P energy: -18.737 tors. eta vs tors. theta energy: -36.512 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -720.915754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.915754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.715754 (E_RNA) where: Base-Base interactions energy: -385.310 where: short stacking energy: -149.116 Base-Backbone interact. energy: -0.021 local terms energy: -202.384720 where: bonds (distance) C4'-P energy: -58.882 bonds (distance) P-C4' energy: -37.066 flat angles C4'-P-C4' energy: -42.445 flat angles P-C4'-P energy: -35.549 tors. eta vs tors. theta energy: -28.443 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -1042.739296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.739296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.739296 (E_RNA) where: Base-Base interactions energy: -614.499 where: short stacking energy: -254.469 Base-Backbone interact. energy: -0.421 local terms energy: -292.819961 where: bonds (distance) C4'-P energy: -54.733 bonds (distance) P-C4' energy: -56.948 flat angles C4'-P-C4' energy: -64.054 flat angles P-C4'-P energy: -43.123 tors. eta vs tors. theta energy: -73.962 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -1058.798410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.798410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.798410 (E_RNA) where: Base-Base interactions energy: -644.806 where: short stacking energy: -265.982 Base-Backbone interact. energy: -2.261 local terms energy: -276.731145 where: bonds (distance) C4'-P energy: -57.323 bonds (distance) P-C4' energy: -57.248 flat angles C4'-P-C4' energy: -57.941 flat angles P-C4'-P energy: -34.855 tors. eta vs tors. theta energy: -69.363 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -985.319120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.319120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.319120 (E_RNA) where: Base-Base interactions energy: -588.598 where: short stacking energy: -244.684 Base-Backbone interact. energy: 1.552 local terms energy: -263.272306 where: bonds (distance) C4'-P energy: -45.542 bonds (distance) P-C4' energy: -52.219 flat angles C4'-P-C4' energy: -57.510 flat angles P-C4'-P energy: -31.865 tors. eta vs tors. theta energy: -76.137 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -932.211905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.211905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.211905 (E_RNA) where: Base-Base interactions energy: -533.755 where: short stacking energy: -232.116 Base-Backbone interact. energy: -1.601 local terms energy: -261.855749 where: bonds (distance) C4'-P energy: -52.509 bonds (distance) P-C4' energy: -46.866 flat angles C4'-P-C4' energy: -58.975 flat angles P-C4'-P energy: -37.970 tors. eta vs tors. theta energy: -65.535 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -874.368875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.368875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.568875 (E_RNA) where: Base-Base interactions energy: -492.534 where: short stacking energy: -209.928 Base-Backbone interact. energy: -2.378 local terms energy: -242.656826 where: bonds (distance) C4'-P energy: -53.430 bonds (distance) P-C4' energy: -49.074 flat angles C4'-P-C4' energy: -53.800 flat angles P-C4'-P energy: -33.147 tors. eta vs tors. theta energy: -53.206 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -888.316496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.316496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.316496 (E_RNA) where: Base-Base interactions energy: -533.309 where: short stacking energy: -205.793 Base-Backbone interact. energy: -1.075 local terms energy: -218.932495 where: bonds (distance) C4'-P energy: -40.932 bonds (distance) P-C4' energy: -51.557 flat angles C4'-P-C4' energy: -43.017 flat angles P-C4'-P energy: -29.575 tors. eta vs tors. theta energy: -53.851 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -805.079410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.079410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.879410 (E_RNA) where: Base-Base interactions energy: -445.804 where: short stacking energy: -192.364 Base-Backbone interact. energy: -1.510 local terms energy: -224.564997 where: bonds (distance) C4'-P energy: -45.188 bonds (distance) P-C4' energy: -52.831 flat angles C4'-P-C4' energy: -48.609 flat angles P-C4'-P energy: -22.995 tors. eta vs tors. theta energy: -54.942 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -759.203754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.203754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.003754 (E_RNA) where: Base-Base interactions energy: -411.224 where: short stacking energy: -185.364 Base-Backbone interact. energy: -0.859 local terms energy: -213.920821 where: bonds (distance) C4'-P energy: -48.638 bonds (distance) P-C4' energy: -45.315 flat angles C4'-P-C4' energy: -52.035 flat angles P-C4'-P energy: -36.108 tors. eta vs tors. theta energy: -31.825 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -776.408207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.408207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.608207 (E_RNA) where: Base-Base interactions energy: -411.193 where: short stacking energy: -175.362 Base-Backbone interact. energy: -1.578 local terms energy: -226.837887 where: bonds (distance) C4'-P energy: -46.818 bonds (distance) P-C4' energy: -56.077 flat angles C4'-P-C4' energy: -57.668 flat angles P-C4'-P energy: -36.153 tors. eta vs tors. theta energy: -30.122 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -783.709527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.709527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.309527 (E_RNA) where: Base-Base interactions energy: -429.629 where: short stacking energy: -182.850 Base-Backbone interact. energy: -1.224 local terms energy: -221.456854 where: bonds (distance) C4'-P energy: -46.749 bonds (distance) P-C4' energy: -45.577 flat angles C4'-P-C4' energy: -43.175 flat angles P-C4'-P energy: -35.750 tors. eta vs tors. theta energy: -50.206 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -1084.788562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.788562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.988562 (E_RNA) where: Base-Base interactions energy: -656.267 where: short stacking energy: -260.071 Base-Backbone interact. energy: -0.785 local terms energy: -290.936573 where: bonds (distance) C4'-P energy: -50.054 bonds (distance) P-C4' energy: -61.786 flat angles C4'-P-C4' energy: -63.467 flat angles P-C4'-P energy: -43.107 tors. eta vs tors. theta energy: -72.522 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -1045.486628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.486628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.286628 (E_RNA) where: Base-Base interactions energy: -632.894 where: short stacking energy: -260.409 Base-Backbone interact. energy: -0.632 local terms energy: -278.760838 where: bonds (distance) C4'-P energy: -48.661 bonds (distance) P-C4' energy: -48.539 flat angles C4'-P-C4' energy: -62.731 flat angles P-C4'-P energy: -41.012 tors. eta vs tors. theta energy: -77.818 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -989.094826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.094826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.094826 (E_RNA) where: Base-Base interactions energy: -590.318 where: short stacking energy: -234.062 Base-Backbone interact. energy: -1.122 local terms energy: -262.655354 where: bonds (distance) C4'-P energy: -55.379 bonds (distance) P-C4' energy: -48.813 flat angles C4'-P-C4' energy: -53.427 flat angles P-C4'-P energy: -45.454 tors. eta vs tors. theta energy: -59.582 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -915.387028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.387028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.387028 (E_RNA) where: Base-Base interactions energy: -517.220 where: short stacking energy: -229.239 Base-Backbone interact. energy: -0.578 local terms energy: -262.588677 where: bonds (distance) C4'-P energy: -39.516 bonds (distance) P-C4' energy: -59.327 flat angles C4'-P-C4' energy: -61.698 flat angles P-C4'-P energy: -34.457 tors. eta vs tors. theta energy: -67.590 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -925.176286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.176286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.976286 (E_RNA) where: Base-Base interactions energy: -529.005 where: short stacking energy: -234.125 Base-Backbone interact. energy: -0.254 local terms energy: -262.716936 where: bonds (distance) C4'-P energy: -48.092 bonds (distance) P-C4' energy: -55.076 flat angles C4'-P-C4' energy: -54.107 flat angles P-C4'-P energy: -37.002 tors. eta vs tors. theta energy: -68.441 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -872.592861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.592861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.592861 (E_RNA) where: Base-Base interactions energy: -479.833 where: short stacking energy: -211.671 Base-Backbone interact. energy: -2.168 local terms energy: -255.591953 where: bonds (distance) C4'-P energy: -46.388 bonds (distance) P-C4' energy: -58.665 flat angles C4'-P-C4' energy: -59.565 flat angles P-C4'-P energy: -36.966 tors. eta vs tors. theta energy: -54.008 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -799.586113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.586113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.986113 (E_RNA) where: Base-Base interactions energy: -455.073 where: short stacking energy: -187.863 Base-Backbone interact. energy: -1.967 local terms energy: -212.945825 where: bonds (distance) C4'-P energy: -35.105 bonds (distance) P-C4' energy: -47.529 flat angles C4'-P-C4' energy: -51.940 flat angles P-C4'-P energy: -35.983 tors. eta vs tors. theta energy: -42.388 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -763.127386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.127386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.327386 (E_RNA) where: Base-Base interactions energy: -409.944 where: short stacking energy: -184.258 Base-Backbone interact. energy: 1.242 local terms energy: -226.625397 where: bonds (distance) C4'-P energy: -42.945 bonds (distance) P-C4' energy: -52.779 flat angles C4'-P-C4' energy: -51.262 flat angles P-C4'-P energy: -28.222 tors. eta vs tors. theta energy: -51.417 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -764.304851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.304851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.104851 (E_RNA) where: Base-Base interactions energy: -407.247 where: short stacking energy: -180.425 Base-Backbone interact. energy: -1.402 local terms energy: -222.455256 where: bonds (distance) C4'-P energy: -43.967 bonds (distance) P-C4' energy: -40.036 flat angles C4'-P-C4' energy: -53.208 flat angles P-C4'-P energy: -39.104 tors. eta vs tors. theta energy: -46.140 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -701.073623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.073623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.673623 (E_RNA) where: Base-Base interactions energy: -373.597 where: short stacking energy: -153.276 Base-Backbone interact. energy: -0.071 local terms energy: -196.005975 where: bonds (distance) C4'-P energy: -44.950 bonds (distance) P-C4' energy: -46.074 flat angles C4'-P-C4' energy: -44.217 flat angles P-C4'-P energy: -31.299 tors. eta vs tors. theta energy: -29.466 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -1078.633531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.633531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.633531 (E_RNA) where: Base-Base interactions energy: -640.273 where: short stacking energy: -256.228 Base-Backbone interact. energy: 5.471 local terms energy: -308.831051 where: bonds (distance) C4'-P energy: -65.211 bonds (distance) P-C4' energy: -58.524 flat angles C4'-P-C4' energy: -66.269 flat angles P-C4'-P energy: -44.635 tors. eta vs tors. theta energy: -74.193 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -1055.013891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.013891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.813891 (E_RNA) where: Base-Base interactions energy: -655.353 where: short stacking energy: -257.268 Base-Backbone interact. energy: -1.997 local terms energy: -264.464029 where: bonds (distance) C4'-P energy: -46.267 bonds (distance) P-C4' energy: -48.221 flat angles C4'-P-C4' energy: -55.719 flat angles P-C4'-P energy: -43.064 tors. eta vs tors. theta energy: -71.193 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -981.353877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.353877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.153877 (E_RNA) where: Base-Base interactions energy: -565.221 where: short stacking energy: -240.485 Base-Backbone interact. energy: -1.082 local terms energy: -281.851177 where: bonds (distance) C4'-P energy: -50.985 bonds (distance) P-C4' energy: -60.944 flat angles C4'-P-C4' energy: -66.845 flat angles P-C4'-P energy: -38.244 tors. eta vs tors. theta energy: -64.833 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -918.655642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.655642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.655642 (E_RNA) where: Base-Base interactions energy: -524.322 where: short stacking energy: -216.035 Base-Backbone interact. energy: 1.025 local terms energy: -260.358337 where: bonds (distance) C4'-P energy: -48.913 bonds (distance) P-C4' energy: -52.902 flat angles C4'-P-C4' energy: -60.363 flat angles P-C4'-P energy: -45.522 tors. eta vs tors. theta energy: -52.658 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -891.739510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.739510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.739510 (E_RNA) where: Base-Base interactions energy: -505.332 where: short stacking energy: -240.616 Base-Backbone interact. energy: -0.560 local terms energy: -250.847741 where: bonds (distance) C4'-P energy: -50.825 bonds (distance) P-C4' energy: -42.337 flat angles C4'-P-C4' energy: -57.610 flat angles P-C4'-P energy: -39.863 tors. eta vs tors. theta energy: -60.212 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -862.686237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.686237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.486237 (E_RNA) where: Base-Base interactions energy: -472.148 where: short stacking energy: -219.905 Base-Backbone interact. energy: -0.545 local terms energy: -256.794116 where: bonds (distance) C4'-P energy: -50.012 bonds (distance) P-C4' energy: -49.131 flat angles C4'-P-C4' energy: -57.613 flat angles P-C4'-P energy: -37.276 tors. eta vs tors. theta energy: -62.763 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -873.545161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.545161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.545161 (E_RNA) where: Base-Base interactions energy: -480.630 where: short stacking energy: -210.546 Base-Backbone interact. energy: -1.310 local terms energy: -256.604812 where: bonds (distance) C4'-P energy: -52.061 bonds (distance) P-C4' energy: -40.802 flat angles C4'-P-C4' energy: -58.037 flat angles P-C4'-P energy: -38.583 tors. eta vs tors. theta energy: -67.123 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -748.110323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.110323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.910323 (E_RNA) where: Base-Base interactions energy: -407.266 where: short stacking energy: -188.867 Base-Backbone interact. energy: 1.656 local terms energy: -209.299544 where: bonds (distance) C4'-P energy: -43.801 bonds (distance) P-C4' energy: -48.033 flat angles C4'-P-C4' energy: -52.111 flat angles P-C4'-P energy: -27.912 tors. eta vs tors. theta energy: -37.442 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -767.848520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.848520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.648520 (E_RNA) where: Base-Base interactions energy: -430.070 where: short stacking energy: -189.086 Base-Backbone interact. energy: 5.201 local terms energy: -209.779857 where: bonds (distance) C4'-P energy: -34.923 bonds (distance) P-C4' energy: -50.749 flat angles C4'-P-C4' energy: -48.161 flat angles P-C4'-P energy: -28.777 tors. eta vs tors. theta energy: -47.170 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -713.248035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.248035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.048035 (E_RNA) where: Base-Base interactions energy: -383.423 where: short stacking energy: -150.264 Base-Backbone interact. energy: 0.104 local terms energy: -196.728826 where: bonds (distance) C4'-P energy: -44.435 bonds (distance) P-C4' energy: -45.096 flat angles C4'-P-C4' energy: -44.019 flat angles P-C4'-P energy: -34.008 tors. eta vs tors. theta energy: -29.172 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -1083.030966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.030966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.830966 (E_RNA) where: Base-Base interactions energy: -655.173 where: short stacking energy: -256.197 Base-Backbone interact. energy: -1.185 local terms energy: -293.472126 where: bonds (distance) C4'-P energy: -51.568 bonds (distance) P-C4' energy: -57.923 flat angles C4'-P-C4' energy: -65.257 flat angles P-C4'-P energy: -47.733 tors. eta vs tors. theta energy: -70.991 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -1028.482456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.482456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.282456 (E_RNA) where: Base-Base interactions energy: -626.982 where: short stacking energy: -261.773 Base-Backbone interact. energy: -0.604 local terms energy: -267.695669 where: bonds (distance) C4'-P energy: -44.974 bonds (distance) P-C4' energy: -54.965 flat angles C4'-P-C4' energy: -57.951 flat angles P-C4'-P energy: -33.984 tors. eta vs tors. theta energy: -75.822 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -972.843192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.843192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.443192 (E_RNA) where: Base-Base interactions energy: -569.941 where: short stacking energy: -245.581 Base-Backbone interact. energy: -0.704 local terms energy: -270.797316 where: bonds (distance) C4'-P energy: -52.041 bonds (distance) P-C4' energy: -55.199 flat angles C4'-P-C4' energy: -55.170 flat angles P-C4'-P energy: -44.326 tors. eta vs tors. theta energy: -64.061 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -922.577410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.577410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.777410 (E_RNA) where: Base-Base interactions energy: -538.880 where: short stacking energy: -218.663 Base-Backbone interact. energy: -0.387 local terms energy: -246.510759 where: bonds (distance) C4'-P energy: -52.874 bonds (distance) P-C4' energy: -52.544 flat angles C4'-P-C4' energy: -51.329 flat angles P-C4'-P energy: -35.538 tors. eta vs tors. theta energy: -54.226 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -881.671640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.671640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.271640 (E_RNA) where: Base-Base interactions energy: -506.141 where: short stacking energy: -210.698 Base-Backbone interact. energy: -0.576 local terms energy: -243.554303 where: bonds (distance) C4'-P energy: -50.884 bonds (distance) P-C4' energy: -51.441 flat angles C4'-P-C4' energy: -53.613 flat angles P-C4'-P energy: -39.450 tors. eta vs tors. theta energy: -48.166 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -853.619202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.619202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.619202 (E_RNA) where: Base-Base interactions energy: -467.458 where: short stacking energy: -217.461 Base-Backbone interact. energy: 1.707 local terms energy: -252.867656 where: bonds (distance) C4'-P energy: -54.459 bonds (distance) P-C4' energy: -51.820 flat angles C4'-P-C4' energy: -54.674 flat angles P-C4'-P energy: -32.619 tors. eta vs tors. theta energy: -59.295 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -843.418073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.418073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.218073 (E_RNA) where: Base-Base interactions energy: -473.901 where: short stacking energy: -188.354 Base-Backbone interact. energy: 2.430 local terms energy: -238.746425 where: bonds (distance) C4'-P energy: -53.391 bonds (distance) P-C4' energy: -49.608 flat angles C4'-P-C4' energy: -50.365 flat angles P-C4'-P energy: -42.767 tors. eta vs tors. theta energy: -42.616 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -782.437006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.437006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.637006 (E_RNA) where: Base-Base interactions energy: -436.921 where: short stacking energy: -190.261 Base-Backbone interact. energy: 0.744 local terms energy: -209.460337 where: bonds (distance) C4'-P energy: -38.442 bonds (distance) P-C4' energy: -49.655 flat angles C4'-P-C4' energy: -53.043 flat angles P-C4'-P energy: -28.381 tors. eta vs tors. theta energy: -39.940 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -769.162995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.162995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.362995 (E_RNA) where: Base-Base interactions energy: -406.921 where: short stacking energy: -177.903 Base-Backbone interact. energy: -0.092 local terms energy: -225.349850 where: bonds (distance) C4'-P energy: -49.151 bonds (distance) P-C4' energy: -54.260 flat angles C4'-P-C4' energy: -50.583 flat angles P-C4'-P energy: -24.941 tors. eta vs tors. theta energy: -46.414 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -757.530309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.530309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.130309 (E_RNA) where: Base-Base interactions energy: -403.981 where: short stacking energy: -175.792 Base-Backbone interact. energy: 1.609 local terms energy: -223.758410 where: bonds (distance) C4'-P energy: -45.498 bonds (distance) P-C4' energy: -62.476 flat angles C4'-P-C4' energy: -46.377 flat angles P-C4'-P energy: -29.229 tors. eta vs tors. theta energy: -40.179 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -1076.396540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.396540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.596540 (E_RNA) where: Base-Base interactions energy: -666.914 where: short stacking energy: -278.098 Base-Backbone interact. energy: 2.088 local terms energy: -274.770719 where: bonds (distance) C4'-P energy: -47.416 bonds (distance) P-C4' energy: -47.436 flat angles C4'-P-C4' energy: -59.805 flat angles P-C4'-P energy: -43.935 tors. eta vs tors. theta energy: -76.179 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -1009.733008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.733008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.533008 (E_RNA) where: Base-Base interactions energy: -601.014 where: short stacking energy: -255.074 Base-Backbone interact. energy: -1.240 local terms energy: -274.278719 where: bonds (distance) C4'-P energy: -49.176 bonds (distance) P-C4' energy: -51.065 flat angles C4'-P-C4' energy: -57.643 flat angles P-C4'-P energy: -43.463 tors. eta vs tors. theta energy: -72.931 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -1001.577477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.577477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.777477 (E_RNA) where: Base-Base interactions energy: -579.955 where: short stacking energy: -253.688 Base-Backbone interact. energy: -0.402 local terms energy: -284.420109 where: bonds (distance) C4'-P energy: -50.093 bonds (distance) P-C4' energy: -59.313 flat angles C4'-P-C4' energy: -60.051 flat angles P-C4'-P energy: -43.451 tors. eta vs tors. theta energy: -71.512 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -936.154637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.154637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.554637 (E_RNA) where: Base-Base interactions energy: -551.573 where: short stacking energy: -214.388 Base-Backbone interact. energy: 0.642 local terms energy: -255.622996 where: bonds (distance) C4'-P energy: -44.993 bonds (distance) P-C4' energy: -52.380 flat angles C4'-P-C4' energy: -56.189 flat angles P-C4'-P energy: -38.450 tors. eta vs tors. theta energy: -63.611 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -894.061300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.061300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.061300 (E_RNA) where: Base-Base interactions energy: -515.915 where: short stacking energy: -239.811 Base-Backbone interact. energy: 0.968 local terms energy: -244.113567 where: bonds (distance) C4'-P energy: -54.204 bonds (distance) P-C4' energy: -47.041 flat angles C4'-P-C4' energy: -53.793 flat angles P-C4'-P energy: -28.498 tors. eta vs tors. theta energy: -60.578 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -871.732308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.732308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.332308 (E_RNA) where: Base-Base interactions energy: -481.076 where: short stacking energy: -213.510 Base-Backbone interact. energy: -0.527 local terms energy: -258.729453 where: bonds (distance) C4'-P energy: -49.058 bonds (distance) P-C4' energy: -51.775 flat angles C4'-P-C4' energy: -58.085 flat angles P-C4'-P energy: -41.578 tors. eta vs tors. theta energy: -58.233 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -830.151667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.151667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.151667 (E_RNA) where: Base-Base interactions energy: -459.945 where: short stacking energy: -198.334 Base-Backbone interact. energy: 3.397 local terms energy: -238.603532 where: bonds (distance) C4'-P energy: -54.559 bonds (distance) P-C4' energy: -36.684 flat angles C4'-P-C4' energy: -50.694 flat angles P-C4'-P energy: -40.136 tors. eta vs tors. theta energy: -56.531 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -777.878886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.878886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.678886 (E_RNA) where: Base-Base interactions energy: -414.615 where: short stacking energy: -170.867 Base-Backbone interact. energy: -1.164 local terms energy: -228.900090 where: bonds (distance) C4'-P energy: -40.725 bonds (distance) P-C4' energy: -50.010 flat angles C4'-P-C4' energy: -52.459 flat angles P-C4'-P energy: -37.648 tors. eta vs tors. theta energy: -48.057 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -734.053896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.053896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.653896 (E_RNA) where: Base-Base interactions energy: -384.492 where: short stacking energy: -160.044 Base-Backbone interact. energy: 2.122 local terms energy: -220.283632 where: bonds (distance) C4'-P energy: -51.012 bonds (distance) P-C4' energy: -53.354 flat angles C4'-P-C4' energy: -52.120 flat angles P-C4'-P energy: -29.943 tors. eta vs tors. theta energy: -33.854 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -737.834888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.834888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.434888 (E_RNA) where: Base-Base interactions energy: -416.057 where: short stacking energy: -169.919 Base-Backbone interact. energy: -0.554 local terms energy: -198.823661 where: bonds (distance) C4'-P energy: -41.949 bonds (distance) P-C4' energy: -41.634 flat angles C4'-P-C4' energy: -32.442 flat angles P-C4'-P energy: -39.041 tors. eta vs tors. theta energy: -43.757 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -1059.659456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.659456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.859456 (E_RNA) where: Base-Base interactions energy: -606.368 where: short stacking energy: -247.604 Base-Backbone interact. energy: -0.925 local terms energy: -315.566256 where: bonds (distance) C4'-P energy: -60.449 bonds (distance) P-C4' energy: -57.738 flat angles C4'-P-C4' energy: -60.568 flat angles P-C4'-P energy: -53.242 tors. eta vs tors. theta energy: -83.569 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -1045.938155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.938155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.938155 (E_RNA) where: Base-Base interactions energy: -643.559 where: short stacking energy: -233.372 Base-Backbone interact. energy: -0.999 local terms energy: -266.380231 where: bonds (distance) C4'-P energy: -54.943 bonds (distance) P-C4' energy: -53.812 flat angles C4'-P-C4' energy: -58.267 flat angles P-C4'-P energy: -35.862 tors. eta vs tors. theta energy: -63.496 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -953.525483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.525483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.725483 (E_RNA) where: Base-Base interactions energy: -559.324 where: short stacking energy: -227.714 Base-Backbone interact. energy: -0.938 local terms energy: -256.463528 where: bonds (distance) C4'-P energy: -56.027 bonds (distance) P-C4' energy: -54.248 flat angles C4'-P-C4' energy: -59.928 flat angles P-C4'-P energy: -34.183 tors. eta vs tors. theta energy: -52.078 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -958.300379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.300379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.500379 (E_RNA) where: Base-Base interactions energy: -563.853 where: short stacking energy: -233.624 Base-Backbone interact. energy: -0.078 local terms energy: -257.569770 where: bonds (distance) C4'-P energy: -48.350 bonds (distance) P-C4' energy: -50.583 flat angles C4'-P-C4' energy: -47.542 flat angles P-C4'-P energy: -37.315 tors. eta vs tors. theta energy: -73.780 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -878.760307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.760307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.960307 (E_RNA) where: Base-Base interactions energy: -499.015 where: short stacking energy: -208.891 Base-Backbone interact. energy: -1.759 local terms energy: -241.186007 where: bonds (distance) C4'-P energy: -37.028 bonds (distance) P-C4' energy: -47.346 flat angles C4'-P-C4' energy: -57.525 flat angles P-C4'-P energy: -36.886 tors. eta vs tors. theta energy: -62.401 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -872.068368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.068368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.068368 (E_RNA) where: Base-Base interactions energy: -484.451 where: short stacking energy: -202.356 Base-Backbone interact. energy: -1.792 local terms energy: -250.825467 where: bonds (distance) C4'-P energy: -49.740 bonds (distance) P-C4' energy: -52.926 flat angles C4'-P-C4' energy: -50.071 flat angles P-C4'-P energy: -40.424 tors. eta vs tors. theta energy: -57.664 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -794.745566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.745566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.745566 (E_RNA) where: Base-Base interactions energy: -450.640 where: short stacking energy: -198.927 Base-Backbone interact. energy: -0.238 local terms energy: -208.868160 where: bonds (distance) C4'-P energy: -46.383 bonds (distance) P-C4' energy: -47.373 flat angles C4'-P-C4' energy: -51.454 flat angles P-C4'-P energy: -24.812 tors. eta vs tors. theta energy: -38.846 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -787.040494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.040494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.040494 (E_RNA) where: Base-Base interactions energy: -426.724 where: short stacking energy: -188.748 Base-Backbone interact. energy: -0.182 local terms energy: -225.134489 where: bonds (distance) C4'-P energy: -41.132 bonds (distance) P-C4' energy: -50.531 flat angles C4'-P-C4' energy: -55.689 flat angles P-C4'-P energy: -34.211 tors. eta vs tors. theta energy: -43.572 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -747.289800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.289800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.689800 (E_RNA) where: Base-Base interactions energy: -404.540 where: short stacking energy: -180.854 Base-Backbone interact. energy: -1.076 local terms energy: -212.073971 where: bonds (distance) C4'-P energy: -47.158 bonds (distance) P-C4' energy: -46.257 flat angles C4'-P-C4' energy: -50.524 flat angles P-C4'-P energy: -32.190 tors. eta vs tors. theta energy: -35.944 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -705.356297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.356297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.756297 (E_RNA) where: Base-Base interactions energy: -390.327 where: short stacking energy: -149.724 Base-Backbone interact. energy: -3.076 local terms energy: -182.353107 where: bonds (distance) C4'-P energy: -36.606 bonds (distance) P-C4' energy: -58.397 flat angles C4'-P-C4' energy: -41.810 flat angles P-C4'-P energy: -11.611 tors. eta vs tors. theta energy: -33.929 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -1065.466429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.466429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.466429 (E_RNA) where: Base-Base interactions energy: -616.023 where: short stacking energy: -254.065 Base-Backbone interact. energy: -1.708 local terms energy: -312.735597 where: bonds (distance) C4'-P energy: -61.703 bonds (distance) P-C4' energy: -60.771 flat angles C4'-P-C4' energy: -61.212 flat angles P-C4'-P energy: -47.280 tors. eta vs tors. theta energy: -81.769 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -1067.615496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.615496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.415496 (E_RNA) where: Base-Base interactions energy: -632.468 where: short stacking energy: -250.797 Base-Backbone interact. energy: -1.203 local terms energy: -300.743833 where: bonds (distance) C4'-P energy: -56.386 bonds (distance) P-C4' energy: -64.896 flat angles C4'-P-C4' energy: -60.256 flat angles P-C4'-P energy: -46.783 tors. eta vs tors. theta energy: -72.422 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -957.571165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.571165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.371165 (E_RNA) where: Base-Base interactions energy: -546.502 where: short stacking energy: -249.288 Base-Backbone interact. energy: 0.176 local terms energy: -278.044958 where: bonds (distance) C4'-P energy: -53.032 bonds (distance) P-C4' energy: -51.230 flat angles C4'-P-C4' energy: -66.193 flat angles P-C4'-P energy: -38.474 tors. eta vs tors. theta energy: -69.116 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -968.189881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.189881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.789881 (E_RNA) where: Base-Base interactions energy: -570.488 where: short stacking energy: -228.862 Base-Backbone interact. energy: -1.173 local terms energy: -265.128847 where: bonds (distance) C4'-P energy: -53.938 bonds (distance) P-C4' energy: -50.244 flat angles C4'-P-C4' energy: -61.742 flat angles P-C4'-P energy: -31.409 tors. eta vs tors. theta energy: -67.796 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -884.834460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.834460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.034460 (E_RNA) where: Base-Base interactions energy: -491.586 where: short stacking energy: -217.578 Base-Backbone interact. energy: 0.753 local terms energy: -257.201817 where: bonds (distance) C4'-P energy: -45.812 bonds (distance) P-C4' energy: -53.163 flat angles C4'-P-C4' energy: -56.654 flat angles P-C4'-P energy: -45.668 tors. eta vs tors. theta energy: -55.905 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -867.671339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.671339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.871339 (E_RNA) where: Base-Base interactions energy: -495.134 where: short stacking energy: -211.864 Base-Backbone interact. energy: -0.883 local terms energy: -234.854454 where: bonds (distance) C4'-P energy: -47.751 bonds (distance) P-C4' energy: -45.905 flat angles C4'-P-C4' energy: -44.021 flat angles P-C4'-P energy: -36.303 tors. eta vs tors. theta energy: -60.874 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -767.965472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.965472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.765472 (E_RNA) where: Base-Base interactions energy: -405.649 where: short stacking energy: -183.146 Base-Backbone interact. energy: -0.039 local terms energy: -229.077261 where: bonds (distance) C4'-P energy: -46.272 bonds (distance) P-C4' energy: -54.592 flat angles C4'-P-C4' energy: -56.250 flat angles P-C4'-P energy: -34.053 tors. eta vs tors. theta energy: -37.910 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -773.068808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.068808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.068808 (E_RNA) where: Base-Base interactions energy: -430.424 where: short stacking energy: -167.452 Base-Backbone interact. energy: -0.788 local terms energy: -206.856203 where: bonds (distance) C4'-P energy: -38.697 bonds (distance) P-C4' energy: -37.578 flat angles C4'-P-C4' energy: -57.117 flat angles P-C4'-P energy: -38.541 tors. eta vs tors. theta energy: -34.923 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -757.754601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.754601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.554601 (E_RNA) where: Base-Base interactions energy: -422.003 where: short stacking energy: -177.535 Base-Backbone interact. energy: 0.867 local terms energy: -203.418737 where: bonds (distance) C4'-P energy: -40.788 bonds (distance) P-C4' energy: -38.830 flat angles C4'-P-C4' energy: -53.008 flat angles P-C4'-P energy: -32.229 tors. eta vs tors. theta energy: -38.564 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -710.772996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.772996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.172996 (E_RNA) where: Base-Base interactions energy: -395.773 where: short stacking energy: -158.590 Base-Backbone interact. energy: 0.321 local terms energy: -185.720616 where: bonds (distance) C4'-P energy: -39.551 bonds (distance) P-C4' energy: -56.637 flat angles C4'-P-C4' energy: -36.885 flat angles P-C4'-P energy: -22.341 tors. eta vs tors. theta energy: -30.307 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -1077.137816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.137816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.137816 (E_RNA) where: Base-Base interactions energy: -650.405 where: short stacking energy: -253.792 Base-Backbone interact. energy: -0.314 local terms energy: -291.419036 where: bonds (distance) C4'-P energy: -62.149 bonds (distance) P-C4' energy: -55.449 flat angles C4'-P-C4' energy: -66.922 flat angles P-C4'-P energy: -31.254 tors. eta vs tors. theta energy: -75.645 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -1058.479159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.479159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.679159 (E_RNA) where: Base-Base interactions energy: -617.071 where: short stacking energy: -255.097 Base-Backbone interact. energy: -1.814 local terms energy: -302.793841 where: bonds (distance) C4'-P energy: -64.483 bonds (distance) P-C4' energy: -57.051 flat angles C4'-P-C4' energy: -61.797 flat angles P-C4'-P energy: -37.190 tors. eta vs tors. theta energy: -82.272 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -1007.653791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.653791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.453791 (E_RNA) where: Base-Base interactions energy: -605.157 where: short stacking energy: -252.485 Base-Backbone interact. energy: -1.088 local terms energy: -268.209330 where: bonds (distance) C4'-P energy: -57.200 bonds (distance) P-C4' energy: -61.463 flat angles C4'-P-C4' energy: -53.373 flat angles P-C4'-P energy: -30.919 tors. eta vs tors. theta energy: -65.255 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -917.993683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.993683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.193683 (E_RNA) where: Base-Base interactions energy: -532.734 where: short stacking energy: -226.172 Base-Backbone interact. energy: -1.574 local terms energy: -246.885183 where: bonds (distance) C4'-P energy: -50.762 bonds (distance) P-C4' energy: -44.966 flat angles C4'-P-C4' energy: -49.175 flat angles P-C4'-P energy: -45.419 tors. eta vs tors. theta energy: -56.563 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -880.855963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.855963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.855963 (E_RNA) where: Base-Base interactions energy: -497.892 where: short stacking energy: -227.681 Base-Backbone interact. energy: -0.488 local terms energy: -247.476199 where: bonds (distance) C4'-P energy: -41.029 bonds (distance) P-C4' energy: -43.647 flat angles C4'-P-C4' energy: -60.512 flat angles P-C4'-P energy: -44.381 tors. eta vs tors. theta energy: -57.907 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -871.719366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.719366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.719366 (E_RNA) where: Base-Base interactions energy: -499.859 where: short stacking energy: -204.586 Base-Backbone interact. energy: -0.742 local terms energy: -236.117616 where: bonds (distance) C4'-P energy: -53.523 bonds (distance) P-C4' energy: -46.438 flat angles C4'-P-C4' energy: -56.125 flat angles P-C4'-P energy: -24.396 tors. eta vs tors. theta energy: -55.637 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -818.205976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.205976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.005976 (E_RNA) where: Base-Base interactions energy: -447.565 where: short stacking energy: -198.529 Base-Backbone interact. energy: 0.909 local terms energy: -238.350279 where: bonds (distance) C4'-P energy: -42.630 bonds (distance) P-C4' energy: -56.599 flat angles C4'-P-C4' energy: -55.435 flat angles P-C4'-P energy: -27.231 tors. eta vs tors. theta energy: -56.455 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -777.222737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.222737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.222737 (E_RNA) where: Base-Base interactions energy: -426.499 where: short stacking energy: -197.207 Base-Backbone interact. energy: 2.382 local terms energy: -218.106178 where: bonds (distance) C4'-P energy: -48.420 bonds (distance) P-C4' energy: -36.229 flat angles C4'-P-C4' energy: -44.447 flat angles P-C4'-P energy: -35.848 tors. eta vs tors. theta energy: -53.162 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -757.237791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.237791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.837791 (E_RNA) where: Base-Base interactions energy: -407.624 where: short stacking energy: -180.592 Base-Backbone interact. energy: -0.583 local terms energy: -217.630835 where: bonds (distance) C4'-P energy: -49.803 bonds (distance) P-C4' energy: -44.195 flat angles C4'-P-C4' energy: -47.667 flat angles P-C4'-P energy: -25.353 tors. eta vs tors. theta energy: -50.613 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -703.530729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.530729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.130729 (E_RNA) where: Base-Base interactions energy: -373.524 where: short stacking energy: -149.026 Base-Backbone interact. energy: -2.660 local terms energy: -195.946211 where: bonds (distance) C4'-P energy: -46.394 bonds (distance) P-C4' energy: -39.010 flat angles C4'-P-C4' energy: -46.309 flat angles P-C4'-P energy: -29.601 tors. eta vs tors. theta energy: -34.633 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -1052.282201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.282201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.482201 (E_RNA) where: Base-Base interactions energy: -614.760 where: short stacking energy: -235.063 Base-Backbone interact. energy: -1.916 local terms energy: -298.805955 where: bonds (distance) C4'-P energy: -63.702 bonds (distance) P-C4' energy: -59.776 flat angles C4'-P-C4' energy: -62.568 flat angles P-C4'-P energy: -46.804 tors. eta vs tors. theta energy: -65.955 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -1049.782131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.782131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.982131 (E_RNA) where: Base-Base interactions energy: -622.120 where: short stacking energy: -275.691 Base-Backbone interact. energy: -0.556 local terms energy: -290.305982 where: bonds (distance) C4'-P energy: -57.889 bonds (distance) P-C4' energy: -56.829 flat angles C4'-P-C4' energy: -60.271 flat angles P-C4'-P energy: -38.596 tors. eta vs tors. theta energy: -76.721 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -979.637415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.637415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.637415 (E_RNA) where: Base-Base interactions energy: -571.211 where: short stacking energy: -240.956 Base-Backbone interact. energy: -1.122 local terms energy: -272.304995 where: bonds (distance) C4'-P energy: -56.689 bonds (distance) P-C4' energy: -51.250 flat angles C4'-P-C4' energy: -58.373 flat angles P-C4'-P energy: -42.359 tors. eta vs tors. theta energy: -63.634 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -908.398762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.398762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.598762 (E_RNA) where: Base-Base interactions energy: -501.033 where: short stacking energy: -202.765 Base-Backbone interact. energy: -0.830 local terms energy: -269.734946 where: bonds (distance) C4'-P energy: -54.061 bonds (distance) P-C4' energy: -55.574 flat angles C4'-P-C4' energy: -60.998 flat angles P-C4'-P energy: -45.007 tors. eta vs tors. theta energy: -54.095 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -882.820663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.820663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.420663 (E_RNA) where: Base-Base interactions energy: -495.146 where: short stacking energy: -226.325 Base-Backbone interact. energy: 2.495 local terms energy: -258.769944 where: bonds (distance) C4'-P energy: -51.456 bonds (distance) P-C4' energy: -52.824 flat angles C4'-P-C4' energy: -50.726 flat angles P-C4'-P energy: -45.066 tors. eta vs tors. theta energy: -58.699 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -846.357809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.357809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.557809 (E_RNA) where: Base-Base interactions energy: -461.482 where: short stacking energy: -206.434 Base-Backbone interact. energy: -0.398 local terms energy: -247.677663 where: bonds (distance) C4'-P energy: -45.260 bonds (distance) P-C4' energy: -60.701 flat angles C4'-P-C4' energy: -45.597 flat angles P-C4'-P energy: -41.612 tors. eta vs tors. theta energy: -54.508 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -847.545812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.545812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.345812 (E_RNA) where: Base-Base interactions energy: -468.903 where: short stacking energy: -213.816 Base-Backbone interact. energy: -0.495 local terms energy: -244.947268 where: bonds (distance) C4'-P energy: -48.676 bonds (distance) P-C4' energy: -59.924 flat angles C4'-P-C4' energy: -44.880 flat angles P-C4'-P energy: -35.189 tors. eta vs tors. theta energy: -56.279 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -793.237784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.237784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.237784 (E_RNA) where: Base-Base interactions energy: -419.896 where: short stacking energy: -183.293 Base-Backbone interact. energy: -0.602 local terms energy: -237.739870 where: bonds (distance) C4'-P energy: -59.454 bonds (distance) P-C4' energy: -59.122 flat angles C4'-P-C4' energy: -48.845 flat angles P-C4'-P energy: -28.876 tors. eta vs tors. theta energy: -41.443 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -771.987634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.987634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.187634 (E_RNA) where: Base-Base interactions energy: -435.484 where: short stacking energy: -186.744 Base-Backbone interact. energy: -0.599 local terms energy: -208.104856 where: bonds (distance) C4'-P energy: -54.127 bonds (distance) P-C4' energy: -46.766 flat angles C4'-P-C4' energy: -41.018 flat angles P-C4'-P energy: -27.651 tors. eta vs tors. theta energy: -38.542 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -731.125723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.125723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.325723 (E_RNA) where: Base-Base interactions energy: -395.600 where: short stacking energy: -162.324 Base-Backbone interact. energy: -0.715 local terms energy: -207.010812 where: bonds (distance) C4'-P energy: -52.451 bonds (distance) P-C4' energy: -43.767 flat angles C4'-P-C4' energy: -46.813 flat angles P-C4'-P energy: -28.064 tors. eta vs tors. theta energy: -35.916 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -1070.837200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.837200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.037200 (E_RNA) where: Base-Base interactions energy: -642.260 where: short stacking energy: -278.550 Base-Backbone interact. energy: 6.409 local terms energy: -298.186335 where: bonds (distance) C4'-P energy: -56.362 bonds (distance) P-C4' energy: -60.671 flat angles C4'-P-C4' energy: -62.557 flat angles P-C4'-P energy: -47.380 tors. eta vs tors. theta energy: -71.217 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -1044.228660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.228660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.428660 (E_RNA) where: Base-Base interactions energy: -617.635 where: short stacking energy: -261.754 Base-Backbone interact. energy: -0.832 local terms energy: -288.961453 where: bonds (distance) C4'-P energy: -41.659 bonds (distance) P-C4' energy: -58.271 flat angles C4'-P-C4' energy: -64.824 flat angles P-C4'-P energy: -42.826 tors. eta vs tors. theta energy: -81.382 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -935.649092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.649092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.849092 (E_RNA) where: Base-Base interactions energy: -538.371 where: short stacking energy: -231.945 Base-Backbone interact. energy: 1.285 local terms energy: -261.763421 where: bonds (distance) C4'-P energy: -44.011 bonds (distance) P-C4' energy: -54.507 flat angles C4'-P-C4' energy: -59.353 flat angles P-C4'-P energy: -42.064 tors. eta vs tors. theta energy: -61.828 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -964.253615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.253615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.253615 (E_RNA) where: Base-Base interactions energy: -573.931 where: short stacking energy: -247.675 Base-Backbone interact. energy: -0.550 local terms energy: -254.773191 where: bonds (distance) C4'-P energy: -45.455 bonds (distance) P-C4' energy: -58.855 flat angles C4'-P-C4' energy: -55.295 flat angles P-C4'-P energy: -33.795 tors. eta vs tors. theta energy: -61.374 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -869.576396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.576396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.576396 (E_RNA) where: Base-Base interactions energy: -471.284 where: short stacking energy: -199.554 Base-Backbone interact. energy: -0.330 local terms energy: -262.962895 where: bonds (distance) C4'-P energy: -40.981 bonds (distance) P-C4' energy: -52.648 flat angles C4'-P-C4' energy: -69.020 flat angles P-C4'-P energy: -36.497 tors. eta vs tors. theta energy: -63.818 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -856.110360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.110360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.310360 (E_RNA) where: Base-Base interactions energy: -483.959 where: short stacking energy: -201.360 Base-Backbone interact. energy: -2.269 local terms energy: -233.082018 where: bonds (distance) C4'-P energy: -54.102 bonds (distance) P-C4' energy: -47.828 flat angles C4'-P-C4' energy: -53.878 flat angles P-C4'-P energy: -30.612 tors. eta vs tors. theta energy: -46.662 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -831.452419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.452419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.452419 (E_RNA) where: Base-Base interactions energy: -468.367 where: short stacking energy: -195.355 Base-Backbone interact. energy: -0.528 local terms energy: -227.557032 where: bonds (distance) C4'-P energy: -46.249 bonds (distance) P-C4' energy: -45.554 flat angles C4'-P-C4' energy: -52.971 flat angles P-C4'-P energy: -35.507 tors. eta vs tors. theta energy: -47.277 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -824.594336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.594336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.194336 (E_RNA) where: Base-Base interactions energy: -474.275 where: short stacking energy: -192.535 Base-Backbone interact. energy: 0.650 local terms energy: -219.569296 where: bonds (distance) C4'-P energy: -39.932 bonds (distance) P-C4' energy: -52.525 flat angles C4'-P-C4' energy: -49.149 flat angles P-C4'-P energy: -30.653 tors. eta vs tors. theta energy: -47.310 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -772.734649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.734649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.734649 (E_RNA) where: Base-Base interactions energy: -437.877 where: short stacking energy: -169.856 Base-Backbone interact. energy: -1.355 local terms energy: -207.503373 where: bonds (distance) C4'-P energy: -53.894 bonds (distance) P-C4' energy: -49.327 flat angles C4'-P-C4' energy: -47.279 flat angles P-C4'-P energy: -21.051 tors. eta vs tors. theta energy: -35.953 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -732.200585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.200585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.400585 (E_RNA) where: Base-Base interactions energy: -411.491 where: short stacking energy: -164.773 Base-Backbone interact. energy: 4.483 local terms energy: -188.391989 where: bonds (distance) C4'-P energy: -49.418 bonds (distance) P-C4' energy: -38.561 flat angles C4'-P-C4' energy: -43.466 flat angles P-C4'-P energy: -24.870 tors. eta vs tors. theta energy: -32.077 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -1068.915968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.915968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.715968 (E_RNA) where: Base-Base interactions energy: -648.274 where: short stacking energy: -266.085 Base-Backbone interact. energy: -1.177 local terms energy: -286.264130 where: bonds (distance) C4'-P energy: -58.793 bonds (distance) P-C4' energy: -53.940 flat angles C4'-P-C4' energy: -61.285 flat angles P-C4'-P energy: -42.596 tors. eta vs tors. theta energy: -69.650 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -1022.395699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.395699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.595699 (E_RNA) where: Base-Base interactions energy: -600.576 where: short stacking energy: -259.633 Base-Backbone interact. energy: -0.676 local terms energy: -284.343720 where: bonds (distance) C4'-P energy: -54.301 bonds (distance) P-C4' energy: -55.058 flat angles C4'-P-C4' energy: -57.310 flat angles P-C4'-P energy: -38.274 tors. eta vs tors. theta energy: -79.400 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -979.713411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.713411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.713411 (E_RNA) where: Base-Base interactions energy: -569.623 where: short stacking energy: -244.409 Base-Backbone interact. energy: -1.824 local terms energy: -273.266230 where: bonds (distance) C4'-P energy: -56.264 bonds (distance) P-C4' energy: -55.333 flat angles C4'-P-C4' energy: -56.443 flat angles P-C4'-P energy: -33.499 tors. eta vs tors. theta energy: -71.727 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -896.163304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.163304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.363304 (E_RNA) where: Base-Base interactions energy: -523.226 where: short stacking energy: -221.423 Base-Backbone interact. energy: -0.060 local terms energy: -236.077074 where: bonds (distance) C4'-P energy: -46.400 bonds (distance) P-C4' energy: -52.109 flat angles C4'-P-C4' energy: -59.599 flat angles P-C4'-P energy: -31.299 tors. eta vs tors. theta energy: -46.670 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -960.531892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.531892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.731892 (E_RNA) where: Base-Base interactions energy: -584.826 where: short stacking energy: -250.322 Base-Backbone interact. energy: -1.598 local terms energy: -237.307717 where: bonds (distance) C4'-P energy: -43.086 bonds (distance) P-C4' energy: -32.876 flat angles C4'-P-C4' energy: -64.560 flat angles P-C4'-P energy: -30.338 tors. eta vs tors. theta energy: -66.447 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -836.837546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.837546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.637546 (E_RNA) where: Base-Base interactions energy: -462.926 where: short stacking energy: -193.712 Base-Backbone interact. energy: -1.761 local terms energy: -238.950453 where: bonds (distance) C4'-P energy: -55.332 bonds (distance) P-C4' energy: -53.088 flat angles C4'-P-C4' energy: -55.141 flat angles P-C4'-P energy: -30.958 tors. eta vs tors. theta energy: -44.431 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -837.345182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.345182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.345182 (E_RNA) where: Base-Base interactions energy: -472.406 where: short stacking energy: -200.838 Base-Backbone interact. energy: -0.289 local terms energy: -229.649403 where: bonds (distance) C4'-P energy: -48.764 bonds (distance) P-C4' energy: -49.576 flat angles C4'-P-C4' energy: -45.367 flat angles P-C4'-P energy: -33.139 tors. eta vs tors. theta energy: -52.803 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -819.456866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.456866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.856866 (E_RNA) where: Base-Base interactions energy: -453.466 where: short stacking energy: -187.216 Base-Backbone interact. energy: 0.007 local terms energy: -236.398046 where: bonds (distance) C4'-P energy: -47.437 bonds (distance) P-C4' energy: -53.475 flat angles C4'-P-C4' energy: -55.809 flat angles P-C4'-P energy: -27.092 tors. eta vs tors. theta energy: -52.586 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -782.233524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.233524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.233524 (E_RNA) where: Base-Base interactions energy: -440.330 where: short stacking energy: -199.790 Base-Backbone interact. energy: -0.820 local terms energy: -206.083688 where: bonds (distance) C4'-P energy: -34.031 bonds (distance) P-C4' energy: -38.109 flat angles C4'-P-C4' energy: -52.712 flat angles P-C4'-P energy: -29.249 tors. eta vs tors. theta energy: -51.983 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -738.069140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.069140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.869140 (E_RNA) where: Base-Base interactions energy: -388.083 where: short stacking energy: -149.468 Base-Backbone interact. energy: -0.589 local terms energy: -216.196667 where: bonds (distance) C4'-P energy: -49.954 bonds (distance) P-C4' energy: -52.446 flat angles C4'-P-C4' energy: -47.260 flat angles P-C4'-P energy: -31.829 tors. eta vs tors. theta energy: -34.708 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -1052.600396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.600396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.800396 (E_RNA) where: Base-Base interactions energy: -622.100 where: short stacking energy: -248.689 Base-Backbone interact. energy: -0.334 local terms energy: -293.366146 where: bonds (distance) C4'-P energy: -63.245 bonds (distance) P-C4' energy: -58.029 flat angles C4'-P-C4' energy: -63.331 flat angles P-C4'-P energy: -41.440 tors. eta vs tors. theta energy: -67.321 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -1011.716698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.716698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.316698 (E_RNA) where: Base-Base interactions energy: -617.570 where: short stacking energy: -247.849 Base-Backbone interact. energy: -0.819 local terms energy: -261.927759 where: bonds (distance) C4'-P energy: -52.930 bonds (distance) P-C4' energy: -47.340 flat angles C4'-P-C4' energy: -55.721 flat angles P-C4'-P energy: -35.230 tors. eta vs tors. theta energy: -70.707 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -976.035453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.035453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.035453 (E_RNA) where: Base-Base interactions energy: -567.376 where: short stacking energy: -243.510 Base-Backbone interact. energy: 0.625 local terms energy: -274.284149 where: bonds (distance) C4'-P energy: -53.073 bonds (distance) P-C4' energy: -50.002 flat angles C4'-P-C4' energy: -58.444 flat angles P-C4'-P energy: -46.265 tors. eta vs tors. theta energy: -66.500 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -918.603393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.603393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.603393 (E_RNA) where: Base-Base interactions energy: -513.255 where: short stacking energy: -240.818 Base-Backbone interact. energy: -0.406 local terms energy: -269.942528 where: bonds (distance) C4'-P energy: -47.513 bonds (distance) P-C4' energy: -55.918 flat angles C4'-P-C4' energy: -60.135 flat angles P-C4'-P energy: -37.636 tors. eta vs tors. theta energy: -68.741 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -965.253895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.253895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.053895 (E_RNA) where: Base-Base interactions energy: -573.342 where: short stacking energy: -228.306 Base-Backbone interact. energy: 1.166 local terms energy: -259.877232 where: bonds (distance) C4'-P energy: -43.986 bonds (distance) P-C4' energy: -53.560 flat angles C4'-P-C4' energy: -53.915 flat angles P-C4'-P energy: -40.589 tors. eta vs tors. theta energy: -67.827 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -908.851765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.851765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.851765 (E_RNA) where: Base-Base interactions energy: -523.648 where: short stacking energy: -213.778 Base-Backbone interact. energy: -1.082 local terms energy: -249.121845 where: bonds (distance) C4'-P energy: -59.188 bonds (distance) P-C4' energy: -36.033 flat angles C4'-P-C4' energy: -59.706 flat angles P-C4'-P energy: -35.264 tors. eta vs tors. theta energy: -58.931 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -844.579436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.579436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.779436 (E_RNA) where: Base-Base interactions energy: -497.714 where: short stacking energy: -204.990 Base-Backbone interact. energy: -0.741 local terms energy: -209.324466 where: bonds (distance) C4'-P energy: -38.981 bonds (distance) P-C4' energy: -44.391 flat angles C4'-P-C4' energy: -44.922 flat angles P-C4'-P energy: -28.533 tors. eta vs tors. theta energy: -52.496 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -811.401281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.401281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.201281 (E_RNA) where: Base-Base interactions energy: -451.538 where: short stacking energy: -186.301 Base-Backbone interact. energy: -0.816 local terms energy: -225.847479 where: bonds (distance) C4'-P energy: -33.738 bonds (distance) P-C4' energy: -57.194 flat angles C4'-P-C4' energy: -52.673 flat angles P-C4'-P energy: -36.003 tors. eta vs tors. theta energy: -46.240 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -779.026241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.026241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.026241 (E_RNA) where: Base-Base interactions energy: -430.733 where: short stacking energy: -186.535 Base-Backbone interact. energy: -0.014 local terms energy: -213.278801 where: bonds (distance) C4'-P energy: -39.625 bonds (distance) P-C4' energy: -51.295 flat angles C4'-P-C4' energy: -49.794 flat angles P-C4'-P energy: -25.468 tors. eta vs tors. theta energy: -47.097 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -726.196926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.196926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.996926 (E_RNA) where: Base-Base interactions energy: -407.917 where: short stacking energy: -177.592 Base-Backbone interact. energy: 0.031 local terms energy: -185.111322 where: bonds (distance) C4'-P energy: -40.867 bonds (distance) P-C4' energy: -38.121 flat angles C4'-P-C4' energy: -44.339 flat angles P-C4'-P energy: -18.597 tors. eta vs tors. theta energy: -43.188 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -1074.323236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.323236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.523236 (E_RNA) where: Base-Base interactions energy: -665.192 where: short stacking energy: -245.986 Base-Backbone interact. energy: -1.375 local terms energy: -270.955985 where: bonds (distance) C4'-P energy: -53.079 bonds (distance) P-C4' energy: -49.891 flat angles C4'-P-C4' energy: -63.984 flat angles P-C4'-P energy: -39.194 tors. eta vs tors. theta energy: -64.808 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -1028.664679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.664679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.864679 (E_RNA) where: Base-Base interactions energy: -609.473 where: short stacking energy: -265.590 Base-Backbone interact. energy: 0.123 local terms energy: -282.514823 where: bonds (distance) C4'-P energy: -49.440 bonds (distance) P-C4' energy: -58.523 flat angles C4'-P-C4' energy: -58.688 flat angles P-C4'-P energy: -43.950 tors. eta vs tors. theta energy: -71.913 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -995.721165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.721165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.721165 (E_RNA) where: Base-Base interactions energy: -587.414 where: short stacking energy: -246.406 Base-Backbone interact. energy: 1.080 local terms energy: -274.386936 where: bonds (distance) C4'-P energy: -50.776 bonds (distance) P-C4' energy: -51.709 flat angles C4'-P-C4' energy: -68.135 flat angles P-C4'-P energy: -33.852 tors. eta vs tors. theta energy: -69.915 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -938.701964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.701964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.901964 (E_RNA) where: Base-Base interactions energy: -542.801 where: short stacking energy: -228.037 Base-Backbone interact. energy: 1.742 local terms energy: -260.843399 where: bonds (distance) C4'-P energy: -56.034 bonds (distance) P-C4' energy: -51.484 flat angles C4'-P-C4' energy: -60.709 flat angles P-C4'-P energy: -32.394 tors. eta vs tors. theta energy: -60.223 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -882.030501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.030501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.030501 (E_RNA) where: Base-Base interactions energy: -489.934 where: short stacking energy: -231.192 Base-Backbone interact. energy: -0.527 local terms energy: -256.569211 where: bonds (distance) C4'-P energy: -53.498 bonds (distance) P-C4' energy: -42.486 flat angles C4'-P-C4' energy: -53.168 flat angles P-C4'-P energy: -43.373 tors. eta vs tors. theta energy: -64.045 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -892.385294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.385294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.385294 (E_RNA) where: Base-Base interactions energy: -510.268 where: short stacking energy: -220.098 Base-Backbone interact. energy: 1.978 local terms energy: -249.094340 where: bonds (distance) C4'-P energy: -44.851 bonds (distance) P-C4' energy: -53.527 flat angles C4'-P-C4' energy: -56.860 flat angles P-C4'-P energy: -38.239 tors. eta vs tors. theta energy: -55.618 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -851.857486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.857486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.657486 (E_RNA) where: Base-Base interactions energy: -477.299 where: short stacking energy: -190.811 Base-Backbone interact. energy: -3.237 local terms energy: -238.121473 where: bonds (distance) C4'-P energy: -51.444 bonds (distance) P-C4' energy: -49.868 flat angles C4'-P-C4' energy: -51.816 flat angles P-C4'-P energy: -37.484 tors. eta vs tors. theta energy: -47.509 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -820.912493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.912493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.512493 (E_RNA) where: Base-Base interactions energy: -474.465 where: short stacking energy: -196.329 Base-Backbone interact. energy: -0.603 local terms energy: -214.443856 where: bonds (distance) C4'-P energy: -32.374 bonds (distance) P-C4' energy: -49.634 flat angles C4'-P-C4' energy: -47.857 flat angles P-C4'-P energy: -34.218 tors. eta vs tors. theta energy: -50.361 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -770.735059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.735059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.735059 (E_RNA) where: Base-Base interactions energy: -407.772 where: short stacking energy: -164.866 Base-Backbone interact. energy: -1.005 local terms energy: -226.957762 where: bonds (distance) C4'-P energy: -43.702 bonds (distance) P-C4' energy: -54.870 flat angles C4'-P-C4' energy: -45.605 flat angles P-C4'-P energy: -42.204 tors. eta vs tors. theta energy: -40.577 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -692.892456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.892456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.892456 (E_RNA) where: Base-Base interactions energy: -392.313 where: short stacking energy: -145.101 Base-Backbone interact. energy: 2.389 local terms energy: -176.968930 where: bonds (distance) C4'-P energy: -41.369 bonds (distance) P-C4' energy: -34.202 flat angles C4'-P-C4' energy: -47.880 flat angles P-C4'-P energy: -30.527 tors. eta vs tors. theta energy: -22.990 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -1072.550501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.550501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.750501 (E_RNA) where: Base-Base interactions energy: -648.065 where: short stacking energy: -244.690 Base-Backbone interact. energy: -1.859 local terms energy: -285.826420 where: bonds (distance) C4'-P energy: -54.589 bonds (distance) P-C4' energy: -60.500 flat angles C4'-P-C4' energy: -60.329 flat angles P-C4'-P energy: -42.976 tors. eta vs tors. theta energy: -67.432 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -1026.023305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.023305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.023305 (E_RNA) where: Base-Base interactions energy: -596.737 where: short stacking energy: -264.548 Base-Backbone interact. energy: -2.082 local terms energy: -292.203641 where: bonds (distance) C4'-P energy: -54.046 bonds (distance) P-C4' energy: -53.752 flat angles C4'-P-C4' energy: -64.967 flat angles P-C4'-P energy: -36.856 tors. eta vs tors. theta energy: -82.582 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -1015.046624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.046624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.846624 (E_RNA) where: Base-Base interactions energy: -603.458 where: short stacking energy: -264.725 Base-Backbone interact. energy: 1.998 local terms energy: -280.386177 where: bonds (distance) C4'-P energy: -52.679 bonds (distance) P-C4' energy: -48.155 flat angles C4'-P-C4' energy: -63.363 flat angles P-C4'-P energy: -46.155 tors. eta vs tors. theta energy: -70.034 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -921.354093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.354093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.554093 (E_RNA) where: Base-Base interactions energy: -526.586 where: short stacking energy: -230.300 Base-Backbone interact. energy: 0.549 local terms energy: -258.517066 where: bonds (distance) C4'-P energy: -38.774 bonds (distance) P-C4' energy: -51.480 flat angles C4'-P-C4' energy: -55.558 flat angles P-C4'-P energy: -47.492 tors. eta vs tors. theta energy: -65.213 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -882.139201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.139201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.139201 (E_RNA) where: Base-Base interactions energy: -487.310 where: short stacking energy: -222.166 Base-Backbone interact. energy: -1.106 local terms energy: -258.723142 where: bonds (distance) C4'-P energy: -49.099 bonds (distance) P-C4' energy: -47.691 flat angles C4'-P-C4' energy: -56.734 flat angles P-C4'-P energy: -39.825 tors. eta vs tors. theta energy: -65.374 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -851.307531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.307531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.907531 (E_RNA) where: Base-Base interactions energy: -467.952 where: short stacking energy: -210.364 Base-Backbone interact. energy: -2.185 local terms energy: -249.770754 where: bonds (distance) C4'-P energy: -49.001 bonds (distance) P-C4' energy: -49.796 flat angles C4'-P-C4' energy: -57.184 flat angles P-C4'-P energy: -36.344 tors. eta vs tors. theta energy: -57.446 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -819.308112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.308112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.108112 (E_RNA) where: Base-Base interactions energy: -455.646 where: short stacking energy: -186.758 Base-Backbone interact. energy: -0.195 local terms energy: -230.267404 where: bonds (distance) C4'-P energy: -41.171 bonds (distance) P-C4' energy: -54.578 flat angles C4'-P-C4' energy: -46.188 flat angles P-C4'-P energy: -38.783 tors. eta vs tors. theta energy: -49.548 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -799.540431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.540431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.340431 (E_RNA) where: Base-Base interactions energy: -436.375 where: short stacking energy: -192.309 Base-Backbone interact. energy: -1.214 local terms energy: -228.751865 where: bonds (distance) C4'-P energy: -45.643 bonds (distance) P-C4' energy: -52.199 flat angles C4'-P-C4' energy: -45.124 flat angles P-C4'-P energy: -34.649 tors. eta vs tors. theta energy: -51.137 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -776.146694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.146694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.146694 (E_RNA) where: Base-Base interactions energy: -436.459 where: short stacking energy: -174.057 Base-Backbone interact. energy: 0.300 local terms energy: -204.988391 where: bonds (distance) C4'-P energy: -38.756 bonds (distance) P-C4' energy: -43.884 flat angles C4'-P-C4' energy: -44.929 flat angles P-C4'-P energy: -32.216 tors. eta vs tors. theta energy: -45.203 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -720.207252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.207252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.207252 (E_RNA) where: Base-Base interactions energy: -370.053 where: short stacking energy: -153.511 Base-Backbone interact. energy: -0.899 local terms energy: -223.254783 where: bonds (distance) C4'-P energy: -47.554 bonds (distance) P-C4' energy: -47.109 flat angles C4'-P-C4' energy: -49.484 flat angles P-C4'-P energy: -41.229 tors. eta vs tors. theta energy: -37.879 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -1086.052700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.052700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.052700 (E_RNA) where: Base-Base interactions energy: -664.993 where: short stacking energy: -281.244 Base-Backbone interact. energy: -0.594 local terms energy: -285.466109 where: bonds (distance) C4'-P energy: -51.790 bonds (distance) P-C4' energy: -58.443 flat angles C4'-P-C4' energy: -60.679 flat angles P-C4'-P energy: -37.977 tors. eta vs tors. theta energy: -76.578 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -1011.291947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.291947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.291947 (E_RNA) where: Base-Base interactions energy: -590.052 where: short stacking energy: -241.855 Base-Backbone interact. energy: -1.077 local terms energy: -285.162930 where: bonds (distance) C4'-P energy: -47.307 bonds (distance) P-C4' energy: -54.912 flat angles C4'-P-C4' energy: -65.254 flat angles P-C4'-P energy: -43.739 tors. eta vs tors. theta energy: -73.951 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -987.470199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.470199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.270199 (E_RNA) where: Base-Base interactions energy: -573.903 where: short stacking energy: -240.253 Base-Backbone interact. energy: -0.791 local terms energy: -279.576695 where: bonds (distance) C4'-P energy: -55.766 bonds (distance) P-C4' energy: -50.052 flat angles C4'-P-C4' energy: -58.972 flat angles P-C4'-P energy: -41.755 tors. eta vs tors. theta energy: -73.031 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -918.544833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.544833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.344833 (E_RNA) where: Base-Base interactions energy: -526.615 where: short stacking energy: -227.863 Base-Backbone interact. energy: -1.201 local terms energy: -257.528382 where: bonds (distance) C4'-P energy: -51.648 bonds (distance) P-C4' energy: -55.155 flat angles C4'-P-C4' energy: -57.795 flat angles P-C4'-P energy: -31.839 tors. eta vs tors. theta energy: -61.091 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -906.128180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.128180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.128180 (E_RNA) where: Base-Base interactions energy: -495.714 where: short stacking energy: -214.663 Base-Backbone interact. energy: -2.795 local terms energy: -272.618608 where: bonds (distance) C4'-P energy: -55.472 bonds (distance) P-C4' energy: -58.369 flat angles C4'-P-C4' energy: -55.009 flat angles P-C4'-P energy: -41.357 tors. eta vs tors. theta energy: -62.412 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -855.093851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.093851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.093851 (E_RNA) where: Base-Base interactions energy: -482.192 where: short stacking energy: -223.854 Base-Backbone interact. energy: -0.834 local terms energy: -237.067745 where: bonds (distance) C4'-P energy: -39.724 bonds (distance) P-C4' energy: -54.735 flat angles C4'-P-C4' energy: -56.974 flat angles P-C4'-P energy: -28.184 tors. eta vs tors. theta energy: -57.451 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -825.751361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.751361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.351361 (E_RNA) where: Base-Base interactions energy: -461.788 where: short stacking energy: -189.999 Base-Backbone interact. energy: -0.579 local terms energy: -231.983677 where: bonds (distance) C4'-P energy: -53.534 bonds (distance) P-C4' energy: -51.266 flat angles C4'-P-C4' energy: -43.688 flat angles P-C4'-P energy: -36.253 tors. eta vs tors. theta energy: -47.242 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -800.993207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.993207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.793207 (E_RNA) where: Base-Base interactions energy: -453.710 where: short stacking energy: -189.943 Base-Backbone interact. energy: 0.905 local terms energy: -214.988169 where: bonds (distance) C4'-P energy: -42.002 bonds (distance) P-C4' energy: -46.190 flat angles C4'-P-C4' energy: -44.861 flat angles P-C4'-P energy: -31.465 tors. eta vs tors. theta energy: -50.470 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -760.682911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.682911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.082911 (E_RNA) where: Base-Base interactions energy: -420.928 where: short stacking energy: -171.754 Base-Backbone interact. energy: -0.614 local terms energy: -209.540640 where: bonds (distance) C4'-P energy: -49.503 bonds (distance) P-C4' energy: -39.825 flat angles C4'-P-C4' energy: -47.927 flat angles P-C4'-P energy: -32.752 tors. eta vs tors. theta energy: -39.534 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -717.889719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.889719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.689719 (E_RNA) where: Base-Base interactions energy: -367.846 where: short stacking energy: -145.397 Base-Backbone interact. energy: -1.510 local terms energy: -215.333538 where: bonds (distance) C4'-P energy: -50.019 bonds (distance) P-C4' energy: -43.811 flat angles C4'-P-C4' energy: -47.443 flat angles P-C4'-P energy: -30.733 tors. eta vs tors. theta energy: -43.328 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -1058.965718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.965718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.965718 (E_RNA) where: Base-Base interactions energy: -644.410 where: short stacking energy: -254.656 Base-Backbone interact. energy: 0.982 local terms energy: -280.537537 where: bonds (distance) C4'-P energy: -64.006 bonds (distance) P-C4' energy: -39.052 flat angles C4'-P-C4' energy: -61.235 flat angles P-C4'-P energy: -48.287 tors. eta vs tors. theta energy: -67.958 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -1022.062355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.062355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.262355 (E_RNA) where: Base-Base interactions energy: -585.962 where: short stacking energy: -234.368 Base-Backbone interact. energy: -0.395 local terms energy: -298.905352 where: bonds (distance) C4'-P energy: -62.982 bonds (distance) P-C4' energy: -60.987 flat angles C4'-P-C4' energy: -56.181 flat angles P-C4'-P energy: -47.777 tors. eta vs tors. theta energy: -70.978 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -973.302516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.302516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.302516 (E_RNA) where: Base-Base interactions energy: -568.774 where: short stacking energy: -242.056 Base-Backbone interact. energy: 2.258 local terms energy: -271.786983 where: bonds (distance) C4'-P energy: -52.930 bonds (distance) P-C4' energy: -53.772 flat angles C4'-P-C4' energy: -55.874 flat angles P-C4'-P energy: -35.914 tors. eta vs tors. theta energy: -73.298 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -923.333991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.333991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.533991 (E_RNA) where: Base-Base interactions energy: -533.485 where: short stacking energy: -243.366 Base-Backbone interact. energy: -1.471 local terms energy: -251.578008 where: bonds (distance) C4'-P energy: -42.710 bonds (distance) P-C4' energy: -46.573 flat angles C4'-P-C4' energy: -61.464 flat angles P-C4'-P energy: -35.250 tors. eta vs tors. theta energy: -65.582 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -913.593216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.593216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.393216 (E_RNA) where: Base-Base interactions energy: -512.682 where: short stacking energy: -207.155 Base-Backbone interact. energy: -1.137 local terms energy: -266.573764 where: bonds (distance) C4'-P energy: -44.657 bonds (distance) P-C4' energy: -58.359 flat angles C4'-P-C4' energy: -61.688 flat angles P-C4'-P energy: -41.298 tors. eta vs tors. theta energy: -60.572 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -876.352918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.352918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.152918 (E_RNA) where: Base-Base interactions energy: -500.753 where: short stacking energy: -222.623 Base-Backbone interact. energy: -0.217 local terms energy: -242.183116 where: bonds (distance) C4'-P energy: -50.407 bonds (distance) P-C4' energy: -49.385 flat angles C4'-P-C4' energy: -56.065 flat angles P-C4'-P energy: -34.746 tors. eta vs tors. theta energy: -51.580 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -846.958240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.958240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.558240 (E_RNA) where: Base-Base interactions energy: -478.573 where: short stacking energy: -203.434 Base-Backbone interact. energy: -0.295 local terms energy: -236.690030 where: bonds (distance) C4'-P energy: -43.871 bonds (distance) P-C4' energy: -64.295 flat angles C4'-P-C4' energy: -55.198 flat angles P-C4'-P energy: -27.769 tors. eta vs tors. theta energy: -45.557 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -819.603409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.603409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.803409 (E_RNA) where: Base-Base interactions energy: -446.816 where: short stacking energy: -208.429 Base-Backbone interact. energy: -1.576 local terms energy: -234.410932 where: bonds (distance) C4'-P energy: -39.993 bonds (distance) P-C4' energy: -47.848 flat angles C4'-P-C4' energy: -57.947 flat angles P-C4'-P energy: -31.691 tors. eta vs tors. theta energy: -56.932 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -750.363861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.363861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.563861 (E_RNA) where: Base-Base interactions energy: -415.581 where: short stacking energy: -166.369 Base-Backbone interact. energy: -0.450 local terms energy: -206.532506 where: bonds (distance) C4'-P energy: -48.434 bonds (distance) P-C4' energy: -46.422 flat angles C4'-P-C4' energy: -48.790 flat angles P-C4'-P energy: -29.067 tors. eta vs tors. theta energy: -33.820 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -711.952107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.952107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.152107 (E_RNA) where: Base-Base interactions energy: -386.163 where: short stacking energy: -166.124 Base-Backbone interact. energy: -0.820 local terms energy: -188.169605 where: bonds (distance) C4'-P energy: -37.730 bonds (distance) P-C4' energy: -54.667 flat angles C4'-P-C4' energy: -37.851 flat angles P-C4'-P energy: -19.098 tors. eta vs tors. theta energy: -38.824 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -1066.984435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.984435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.984435 (E_RNA) where: Base-Base interactions energy: -633.661 where: short stacking energy: -266.925 Base-Backbone interact. energy: -1.809 local terms energy: -296.514721 where: bonds (distance) C4'-P energy: -55.353 bonds (distance) P-C4' energy: -57.605 flat angles C4'-P-C4' energy: -63.137 flat angles P-C4'-P energy: -44.692 tors. eta vs tors. theta energy: -75.727 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -1015.017494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.017494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.817494 (E_RNA) where: Base-Base interactions energy: -591.844 where: short stacking energy: -253.233 Base-Backbone interact. energy: 2.002 local terms energy: -291.975539 where: bonds (distance) C4'-P energy: -52.175 bonds (distance) P-C4' energy: -57.610 flat angles C4'-P-C4' energy: -66.547 flat angles P-C4'-P energy: -42.280 tors. eta vs tors. theta energy: -73.364 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -984.580837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.580837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.780837 (E_RNA) where: Base-Base interactions energy: -569.686 where: short stacking energy: -248.626 Base-Backbone interact. energy: -0.220 local terms energy: -277.874091 where: bonds (distance) C4'-P energy: -48.109 bonds (distance) P-C4' energy: -58.900 flat angles C4'-P-C4' energy: -61.135 flat angles P-C4'-P energy: -35.224 tors. eta vs tors. theta energy: -74.505 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -913.062178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.062178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.262178 (E_RNA) where: Base-Base interactions energy: -525.981 where: short stacking energy: -226.638 Base-Backbone interact. energy: -1.379 local terms energy: -248.902939 where: bonds (distance) C4'-P energy: -40.814 bonds (distance) P-C4' energy: -56.800 flat angles C4'-P-C4' energy: -54.883 flat angles P-C4'-P energy: -37.332 tors. eta vs tors. theta energy: -59.074 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -915.668270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.668270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.668270 (E_RNA) where: Base-Base interactions energy: -531.776 where: short stacking energy: -211.389 Base-Backbone interact. energy: -1.857 local terms energy: -247.035397 where: bonds (distance) C4'-P energy: -52.650 bonds (distance) P-C4' energy: -52.758 flat angles C4'-P-C4' energy: -49.836 flat angles P-C4'-P energy: -34.387 tors. eta vs tors. theta energy: -57.404 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -878.161952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.161952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.361952 (E_RNA) where: Base-Base interactions energy: -497.781 where: short stacking energy: -203.808 Base-Backbone interact. energy: -0.198 local terms energy: -243.383166 where: bonds (distance) C4'-P energy: -50.620 bonds (distance) P-C4' energy: -51.872 flat angles C4'-P-C4' energy: -56.892 flat angles P-C4'-P energy: -37.710 tors. eta vs tors. theta energy: -46.289 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -850.982350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.982350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.782350 (E_RNA) where: Base-Base interactions energy: -485.358 where: short stacking energy: -211.680 Base-Backbone interact. energy: -1.358 local terms energy: -231.066447 where: bonds (distance) C4'-P energy: -42.003 bonds (distance) P-C4' energy: -50.091 flat angles C4'-P-C4' energy: -48.854 flat angles P-C4'-P energy: -34.921 tors. eta vs tors. theta energy: -55.197 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -801.732502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.732502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.532502 (E_RNA) where: Base-Base interactions energy: -455.663 where: short stacking energy: -206.470 Base-Backbone interact. energy: 0.178 local terms energy: -213.047770 where: bonds (distance) C4'-P energy: -43.252 bonds (distance) P-C4' energy: -39.307 flat angles C4'-P-C4' energy: -46.516 flat angles P-C4'-P energy: -27.481 tors. eta vs tors. theta energy: -56.492 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -786.248266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.248266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.048266 (E_RNA) where: Base-Base interactions energy: -417.165 where: short stacking energy: -185.023 Base-Backbone interact. energy: -0.400 local terms energy: -244.482612 where: bonds (distance) C4'-P energy: -52.564 bonds (distance) P-C4' energy: -52.105 flat angles C4'-P-C4' energy: -55.014 flat angles P-C4'-P energy: -37.700 tors. eta vs tors. theta energy: -47.101 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -739.474838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.474838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.274838 (E_RNA) where: Base-Base interactions energy: -406.995 where: short stacking energy: -170.488 Base-Backbone interact. energy: -1.183 local terms energy: -198.096714 where: bonds (distance) C4'-P energy: -38.196 bonds (distance) P-C4' energy: -48.941 flat angles C4'-P-C4' energy: -47.819 flat angles P-C4'-P energy: -25.288 tors. eta vs tors. theta energy: -37.852 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -1087.727854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.727854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.727854 (E_RNA) where: Base-Base interactions energy: -647.049 where: short stacking energy: -265.135 Base-Backbone interact. energy: -1.745 local terms energy: -303.933772 where: bonds (distance) C4'-P energy: -56.694 bonds (distance) P-C4' energy: -58.344 flat angles C4'-P-C4' energy: -65.971 flat angles P-C4'-P energy: -44.084 tors. eta vs tors. theta energy: -78.841 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -999.203381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.203381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.203381 (E_RNA) where: Base-Base interactions energy: -601.030 where: short stacking energy: -262.186 Base-Backbone interact. energy: -0.567 local terms energy: -262.606373 where: bonds (distance) C4'-P energy: -44.862 bonds (distance) P-C4' energy: -53.749 flat angles C4'-P-C4' energy: -60.526 flat angles P-C4'-P energy: -34.448 tors. eta vs tors. theta energy: -69.020 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -993.098302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.098302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.298302 (E_RNA) where: Base-Base interactions energy: -582.583 where: short stacking energy: -248.253 Base-Backbone interact. energy: 0.294 local terms energy: -274.009028 where: bonds (distance) C4'-P energy: -43.613 bonds (distance) P-C4' energy: -54.782 flat angles C4'-P-C4' energy: -63.798 flat angles P-C4'-P energy: -40.912 tors. eta vs tors. theta energy: -70.903 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -910.899030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.899030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.099030 (E_RNA) where: Base-Base interactions energy: -518.695 where: short stacking energy: -224.049 Base-Backbone interact. energy: 0.740 local terms energy: -256.144107 where: bonds (distance) C4'-P energy: -41.280 bonds (distance) P-C4' energy: -55.461 flat angles C4'-P-C4' energy: -56.504 flat angles P-C4'-P energy: -40.192 tors. eta vs tors. theta energy: -62.708 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -902.481928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.481928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.481928 (E_RNA) where: Base-Base interactions energy: -511.845 where: short stacking energy: -226.507 Base-Backbone interact. energy: 2.364 local terms energy: -258.001313 where: bonds (distance) C4'-P energy: -39.474 bonds (distance) P-C4' energy: -49.792 flat angles C4'-P-C4' energy: -55.174 flat angles P-C4'-P energy: -39.392 tors. eta vs tors. theta energy: -74.170 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -875.957300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.957300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.557300 (E_RNA) where: Base-Base interactions energy: -493.081 where: short stacking energy: -219.802 Base-Backbone interact. energy: -0.516 local terms energy: -250.959593 where: bonds (distance) C4'-P energy: -45.926 bonds (distance) P-C4' energy: -56.034 flat angles C4'-P-C4' energy: -52.903 flat angles P-C4'-P energy: -34.089 tors. eta vs tors. theta energy: -62.007 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -836.523582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.523582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.723582 (E_RNA) where: Base-Base interactions energy: -476.677 where: short stacking energy: -205.534 Base-Backbone interact. energy: 2.636 local terms energy: -234.681789 where: bonds (distance) C4'-P energy: -49.091 bonds (distance) P-C4' energy: -55.003 flat angles C4'-P-C4' energy: -54.605 flat angles P-C4'-P energy: -29.954 tors. eta vs tors. theta energy: -46.029 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -818.884151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.884151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.084151 (E_RNA) where: Base-Base interactions energy: -461.562 where: short stacking energy: -185.621 Base-Backbone interact. energy: -0.102 local terms energy: -220.419540 where: bonds (distance) C4'-P energy: -39.964 bonds (distance) P-C4' energy: -51.115 flat angles C4'-P-C4' energy: -52.178 flat angles P-C4'-P energy: -30.034 tors. eta vs tors. theta energy: -47.128 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -743.548094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.548094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.548094 (E_RNA) where: Base-Base interactions energy: -404.829 where: short stacking energy: -197.768 Base-Backbone interact. energy: -0.380 local terms energy: -203.338349 where: bonds (distance) C4'-P energy: -34.950 bonds (distance) P-C4' energy: -45.121 flat angles C4'-P-C4' energy: -49.517 flat angles P-C4'-P energy: -32.449 tors. eta vs tors. theta energy: -41.302 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -721.803796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.803796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.803796 (E_RNA) where: Base-Base interactions energy: -383.698 where: short stacking energy: -160.123 Base-Backbone interact. energy: -1.706 local terms energy: -210.400392 where: bonds (distance) C4'-P energy: -47.650 bonds (distance) P-C4' energy: -50.129 flat angles C4'-P-C4' energy: -36.738 flat angles P-C4'-P energy: -37.366 tors. eta vs tors. theta energy: -38.517 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -1077.701024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.701024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.901024 (E_RNA) where: Base-Base interactions energy: -656.828 where: short stacking energy: -260.468 Base-Backbone interact. energy: -0.360 local terms energy: -283.713142 where: bonds (distance) C4'-P energy: -55.751 bonds (distance) P-C4' energy: -54.384 flat angles C4'-P-C4' energy: -61.407 flat angles P-C4'-P energy: -43.147 tors. eta vs tors. theta energy: -69.024 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -1016.129898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.129898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.929898 (E_RNA) where: Base-Base interactions energy: -611.063 where: short stacking energy: -251.219 Base-Backbone interact. energy: -0.770 local terms energy: -271.096072 where: bonds (distance) C4'-P energy: -60.363 bonds (distance) P-C4' energy: -47.204 flat angles C4'-P-C4' energy: -57.286 flat angles P-C4'-P energy: -34.483 tors. eta vs tors. theta energy: -71.760 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -1021.730323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.730323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.730323 (E_RNA) where: Base-Base interactions energy: -626.618 where: short stacking energy: -266.464 Base-Backbone interact. energy: -0.360 local terms energy: -259.752054 where: bonds (distance) C4'-P energy: -54.509 bonds (distance) P-C4' energy: -55.109 flat angles C4'-P-C4' energy: -51.442 flat angles P-C4'-P energy: -33.580 tors. eta vs tors. theta energy: -65.113 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -941.699668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.699668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.499668 (E_RNA) where: Base-Base interactions energy: -557.498 where: short stacking energy: -231.755 Base-Backbone interact. energy: 2.336 local terms energy: -253.338589 where: bonds (distance) C4'-P energy: -48.983 bonds (distance) P-C4' energy: -58.175 flat angles C4'-P-C4' energy: -43.782 flat angles P-C4'-P energy: -41.226 tors. eta vs tors. theta energy: -61.173 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -912.793456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.793456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.993456 (E_RNA) where: Base-Base interactions energy: -515.271 where: short stacking energy: -226.158 Base-Backbone interact. energy: -0.671 local terms energy: -260.051249 where: bonds (distance) C4'-P energy: -47.844 bonds (distance) P-C4' energy: -48.674 flat angles C4'-P-C4' energy: -56.464 flat angles P-C4'-P energy: -40.113 tors. eta vs tors. theta energy: -66.956 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -893.448116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.448116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.648116 (E_RNA) where: Base-Base interactions energy: -509.257 where: short stacking energy: -221.588 Base-Backbone interact. energy: -1.807 local terms energy: -245.584446 where: bonds (distance) C4'-P energy: -46.470 bonds (distance) P-C4' energy: -44.420 flat angles C4'-P-C4' energy: -58.513 flat angles P-C4'-P energy: -42.118 tors. eta vs tors. theta energy: -54.063 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -824.497948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.497948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.497948 (E_RNA) where: Base-Base interactions energy: -452.995 where: short stacking energy: -200.883 Base-Backbone interact. energy: -1.009 local terms energy: -235.494054 where: bonds (distance) C4'-P energy: -43.762 bonds (distance) P-C4' energy: -44.517 flat angles C4'-P-C4' energy: -60.026 flat angles P-C4'-P energy: -33.280 tors. eta vs tors. theta energy: -53.909 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -820.334986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.334986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.334986 (E_RNA) where: Base-Base interactions energy: -450.577 where: short stacking energy: -199.438 Base-Backbone interact. energy: 2.190 local terms energy: -236.947660 where: bonds (distance) C4'-P energy: -46.456 bonds (distance) P-C4' energy: -58.567 flat angles C4'-P-C4' energy: -55.766 flat angles P-C4'-P energy: -30.016 tors. eta vs tors. theta energy: -46.143 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -759.832649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.832649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.832649 (E_RNA) where: Base-Base interactions energy: -427.601 where: short stacking energy: -180.397 Base-Backbone interact. energy: -1.435 local terms energy: -195.796723 where: bonds (distance) C4'-P energy: -38.801 bonds (distance) P-C4' energy: -41.028 flat angles C4'-P-C4' energy: -49.318 flat angles P-C4'-P energy: -26.582 tors. eta vs tors. theta energy: -40.069 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -711.164401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.164401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.364401 (E_RNA) where: Base-Base interactions energy: -365.936 where: short stacking energy: -135.102 Base-Backbone interact. energy: -0.613 local terms energy: -207.815999 where: bonds (distance) C4'-P energy: -48.527 bonds (distance) P-C4' energy: -39.373 flat angles C4'-P-C4' energy: -49.761 flat angles P-C4'-P energy: -30.341 tors. eta vs tors. theta energy: -39.814 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -1080.306519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.306519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.506519 (E_RNA) where: Base-Base interactions energy: -639.309 where: short stacking energy: -243.842 Base-Backbone interact. energy: 0.480 local terms energy: -304.677543 where: bonds (distance) C4'-P energy: -55.340 bonds (distance) P-C4' energy: -64.171 flat angles C4'-P-C4' energy: -67.212 flat angles P-C4'-P energy: -47.968 tors. eta vs tors. theta energy: -69.988 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -1024.500610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.500610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.500610 (E_RNA) where: Base-Base interactions energy: -602.104 where: short stacking energy: -242.825 Base-Backbone interact. energy: 0.674 local terms energy: -288.071169 where: bonds (distance) C4'-P energy: -56.593 bonds (distance) P-C4' energy: -53.082 flat angles C4'-P-C4' energy: -62.657 flat angles P-C4'-P energy: -44.180 tors. eta vs tors. theta energy: -71.560 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -982.918187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.918187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.518188 (E_RNA) where: Base-Base interactions energy: -566.715 where: short stacking energy: -244.948 Base-Backbone interact. energy: -1.723 local terms energy: -283.080546 where: bonds (distance) C4'-P energy: -55.985 bonds (distance) P-C4' energy: -55.975 flat angles C4'-P-C4' energy: -65.108 flat angles P-C4'-P energy: -43.047 tors. eta vs tors. theta energy: -62.966 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -909.857425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.857425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.457425 (E_RNA) where: Base-Base interactions energy: -519.590 where: short stacking energy: -220.722 Base-Backbone interact. energy: 0.910 local terms energy: -259.777330 where: bonds (distance) C4'-P energy: -51.444 bonds (distance) P-C4' energy: -57.771 flat angles C4'-P-C4' energy: -57.402 flat angles P-C4'-P energy: -36.841 tors. eta vs tors. theta energy: -56.320 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -899.362345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.362345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.362345 (E_RNA) where: Base-Base interactions energy: -531.860 where: short stacking energy: -213.038 Base-Backbone interact. energy: -2.127 local terms energy: -230.376137 where: bonds (distance) C4'-P energy: -48.648 bonds (distance) P-C4' energy: -36.584 flat angles C4'-P-C4' energy: -55.536 flat angles P-C4'-P energy: -31.426 tors. eta vs tors. theta energy: -58.182 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -883.805377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.805377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.405377 (E_RNA) where: Base-Base interactions energy: -495.575 where: short stacking energy: -220.866 Base-Backbone interact. energy: -0.682 local terms energy: -256.148474 where: bonds (distance) C4'-P energy: -43.163 bonds (distance) P-C4' energy: -58.817 flat angles C4'-P-C4' energy: -59.631 flat angles P-C4'-P energy: -30.783 tors. eta vs tors. theta energy: -63.755 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -837.536237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.536237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.736237 (E_RNA) where: Base-Base interactions energy: -471.799 where: short stacking energy: -181.275 Base-Backbone interact. energy: -0.285 local terms energy: -228.652345 where: bonds (distance) C4'-P energy: -34.139 bonds (distance) P-C4' energy: -54.761 flat angles C4'-P-C4' energy: -56.289 flat angles P-C4'-P energy: -33.340 tors. eta vs tors. theta energy: -50.123 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -813.652436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.652436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.652436 (E_RNA) where: Base-Base interactions energy: -435.359 where: short stacking energy: -194.439 Base-Backbone interact. energy: -0.318 local terms energy: -242.975393 where: bonds (distance) C4'-P energy: -59.249 bonds (distance) P-C4' energy: -54.769 flat angles C4'-P-C4' energy: -43.050 flat angles P-C4'-P energy: -39.090 tors. eta vs tors. theta energy: -46.818 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -762.563604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.563604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.963604 (E_RNA) where: Base-Base interactions energy: -416.693 where: short stacking energy: -175.349 Base-Backbone interact. energy: 0.537 local terms energy: -216.807394 where: bonds (distance) C4'-P energy: -54.354 bonds (distance) P-C4' energy: -36.308 flat angles C4'-P-C4' energy: -56.154 flat angles P-C4'-P energy: -36.902 tors. eta vs tors. theta energy: -33.090 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -718.844878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.844878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.844878 (E_RNA) where: Base-Base interactions energy: -383.723 where: short stacking energy: -157.104 Base-Backbone interact. energy: -1.017 local terms energy: -199.105078 where: bonds (distance) C4'-P energy: -37.878 bonds (distance) P-C4' energy: -38.273 flat angles C4'-P-C4' energy: -56.358 flat angles P-C4'-P energy: -28.703 tors. eta vs tors. theta energy: -37.894 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -1084.169292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.169292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.169292 (E_RNA) where: Base-Base interactions energy: -663.489 where: short stacking energy: -273.969 Base-Backbone interact. energy: 0.860 local terms energy: -286.539541 where: bonds (distance) C4'-P energy: -56.677 bonds (distance) P-C4' energy: -56.652 flat angles C4'-P-C4' energy: -67.443 flat angles P-C4'-P energy: -32.217 tors. eta vs tors. theta energy: -73.550 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -1032.530992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.530992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.730992 (E_RNA) where: Base-Base interactions energy: -606.486 where: short stacking energy: -256.360 Base-Backbone interact. energy: -1.310 local terms energy: -287.935492 where: bonds (distance) C4'-P energy: -57.852 bonds (distance) P-C4' energy: -53.930 flat angles C4'-P-C4' energy: -67.109 flat angles P-C4'-P energy: -29.877 tors. eta vs tors. theta energy: -79.167 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -998.799658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.799658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.799658 (E_RNA) where: Base-Base interactions energy: -574.120 where: short stacking energy: -247.010 Base-Backbone interact. energy: -1.521 local terms energy: -288.157841 where: bonds (distance) C4'-P energy: -47.321 bonds (distance) P-C4' energy: -58.931 flat angles C4'-P-C4' energy: -58.918 flat angles P-C4'-P energy: -44.679 tors. eta vs tors. theta energy: -78.309 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -911.287679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.287679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.087679 (E_RNA) where: Base-Base interactions energy: -540.317 where: short stacking energy: -225.477 Base-Backbone interact. energy: -0.033 local terms energy: -237.736991 where: bonds (distance) C4'-P energy: -47.461 bonds (distance) P-C4' energy: -53.765 flat angles C4'-P-C4' energy: -53.852 flat angles P-C4'-P energy: -31.628 tors. eta vs tors. theta energy: -51.031 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -870.796265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.796265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.796265 (E_RNA) where: Base-Base interactions energy: -481.482 where: short stacking energy: -212.176 Base-Backbone interact. energy: 0.493 local terms energy: -254.807032 where: bonds (distance) C4'-P energy: -43.968 bonds (distance) P-C4' energy: -60.473 flat angles C4'-P-C4' energy: -57.991 flat angles P-C4'-P energy: -38.622 tors. eta vs tors. theta energy: -53.754 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -843.910727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.910727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.710727 (E_RNA) where: Base-Base interactions energy: -464.187 where: short stacking energy: -208.680 Base-Backbone interact. energy: 0.472 local terms energy: -246.995776 where: bonds (distance) C4'-P energy: -47.169 bonds (distance) P-C4' energy: -52.492 flat angles C4'-P-C4' energy: -49.339 flat angles P-C4'-P energy: -35.417 tors. eta vs tors. theta energy: -62.578 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -834.013714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.013714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.213714 (E_RNA) where: Base-Base interactions energy: -480.623 where: short stacking energy: -184.495 Base-Backbone interact. energy: -1.375 local terms energy: -215.215350 where: bonds (distance) C4'-P energy: -47.858 bonds (distance) P-C4' energy: -42.444 flat angles C4'-P-C4' energy: -48.660 flat angles P-C4'-P energy: -32.729 tors. eta vs tors. theta energy: -43.524 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -774.950361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.950361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.550361 (E_RNA) where: Base-Base interactions energy: -410.035 where: short stacking energy: -164.511 Base-Backbone interact. energy: -0.614 local terms energy: -232.901260 where: bonds (distance) C4'-P energy: -53.822 bonds (distance) P-C4' energy: -46.953 flat angles C4'-P-C4' energy: -54.510 flat angles P-C4'-P energy: -36.771 tors. eta vs tors. theta energy: -40.845 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -783.182312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.182312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.982312 (E_RNA) where: Base-Base interactions energy: -436.115 where: short stacking energy: -188.326 Base-Backbone interact. energy: -0.887 local terms energy: -212.980168 where: bonds (distance) C4'-P energy: -42.391 bonds (distance) P-C4' energy: -41.552 flat angles C4'-P-C4' energy: -49.837 flat angles P-C4'-P energy: -31.190 tors. eta vs tors. theta energy: -48.010 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -727.253483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.253483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.853483 (E_RNA) where: Base-Base interactions energy: -393.491 where: short stacking energy: -158.986 Base-Backbone interact. energy: -0.497 local terms energy: -201.865589 where: bonds (distance) C4'-P energy: -43.875 bonds (distance) P-C4' energy: -47.244 flat angles C4'-P-C4' energy: -32.939 flat angles P-C4'-P energy: -34.795 tors. eta vs tors. theta energy: -43.012 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -1092.004417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.004417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.204417 (E_RNA) where: Base-Base interactions energy: -658.640 where: short stacking energy: -274.669 Base-Backbone interact. energy: -0.593 local terms energy: -295.971593 where: bonds (distance) C4'-P energy: -54.875 bonds (distance) P-C4' energy: -58.355 flat angles C4'-P-C4' energy: -68.410 flat angles P-C4'-P energy: -38.795 tors. eta vs tors. theta energy: -75.538 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -1045.784870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.784870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.784870 (E_RNA) where: Base-Base interactions energy: -616.347 where: short stacking energy: -278.631 Base-Backbone interact. energy: -0.847 local terms energy: -293.590273 where: bonds (distance) C4'-P energy: -48.352 bonds (distance) P-C4' energy: -55.424 flat angles C4'-P-C4' energy: -63.358 flat angles P-C4'-P energy: -41.168 tors. eta vs tors. theta energy: -85.288 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -1012.346316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.346316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.346316 (E_RNA) where: Base-Base interactions energy: -580.920 where: short stacking energy: -255.610 Base-Backbone interact. energy: 0.182 local terms energy: -296.608276 where: bonds (distance) C4'-P energy: -56.883 bonds (distance) P-C4' energy: -69.727 flat angles C4'-P-C4' energy: -59.964 flat angles P-C4'-P energy: -42.764 tors. eta vs tors. theta energy: -67.271 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -929.661132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.661132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.061132 (E_RNA) where: Base-Base interactions energy: -527.558 where: short stacking energy: -219.115 Base-Backbone interact. energy: -0.767 local terms energy: -271.736318 where: bonds (distance) C4'-P energy: -58.681 bonds (distance) P-C4' energy: -51.352 flat angles C4'-P-C4' energy: -60.120 flat angles P-C4'-P energy: -40.908 tors. eta vs tors. theta energy: -60.675 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -881.337276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.337276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.337276 (E_RNA) where: Base-Base interactions energy: -484.907 where: short stacking energy: -199.214 Base-Backbone interact. energy: -0.270 local terms energy: -261.159806 where: bonds (distance) C4'-P energy: -54.047 bonds (distance) P-C4' energy: -48.665 flat angles C4'-P-C4' energy: -57.943 flat angles P-C4'-P energy: -41.718 tors. eta vs tors. theta energy: -58.786 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -852.016129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.016129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.016129 (E_RNA) where: Base-Base interactions energy: -483.366 where: short stacking energy: -206.581 Base-Backbone interact. energy: -1.052 local terms energy: -232.598249 where: bonds (distance) C4'-P energy: -46.539 bonds (distance) P-C4' energy: -52.634 flat angles C4'-P-C4' energy: -55.184 flat angles P-C4'-P energy: -26.569 tors. eta vs tors. theta energy: -51.673 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -841.773715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.773715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.773715 (E_RNA) where: Base-Base interactions energy: -474.851 where: short stacking energy: -191.658 Base-Backbone interact. energy: 1.208 local terms energy: -233.131531 where: bonds (distance) C4'-P energy: -38.709 bonds (distance) P-C4' energy: -51.631 flat angles C4'-P-C4' energy: -47.375 flat angles P-C4'-P energy: -42.176 tors. eta vs tors. theta energy: -53.240 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -803.346235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.346235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.546235 (E_RNA) where: Base-Base interactions energy: -457.837 where: short stacking energy: -176.213 Base-Backbone interact. energy: 0.816 local terms energy: -209.526067 where: bonds (distance) C4'-P energy: -51.489 bonds (distance) P-C4' energy: -53.574 flat angles C4'-P-C4' energy: -47.106 flat angles P-C4'-P energy: -24.092 tors. eta vs tors. theta energy: -33.264 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -810.610711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.610711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.410711 (E_RNA) where: Base-Base interactions energy: -460.137 where: short stacking energy: -196.431 Base-Backbone interact. energy: -1.061 local terms energy: -216.211887 where: bonds (distance) C4'-P energy: -47.609 bonds (distance) P-C4' energy: -38.067 flat angles C4'-P-C4' energy: -55.222 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -53.847 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -740.431691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.431691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.231691 (E_RNA) where: Base-Base interactions energy: -392.115 where: short stacking energy: -175.794 Base-Backbone interact. energy: -0.663 local terms energy: -214.454030 where: bonds (distance) C4'-P energy: -39.480 bonds (distance) P-C4' energy: -43.597 flat angles C4'-P-C4' energy: -49.080 flat angles P-C4'-P energy: -37.979 tors. eta vs tors. theta energy: -44.319 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -1083.258153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.258153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.058153 (E_RNA) where: Base-Base interactions energy: -654.738 where: short stacking energy: -266.016 Base-Backbone interact. energy: -1.946 local terms energy: -293.373344 where: bonds (distance) C4'-P energy: -58.228 bonds (distance) P-C4' energy: -56.971 flat angles C4'-P-C4' energy: -62.163 flat angles P-C4'-P energy: -45.294 tors. eta vs tors. theta energy: -70.718 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -1029.987735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.987735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.187735 (E_RNA) where: Base-Base interactions energy: -606.882 where: short stacking energy: -266.865 Base-Backbone interact. energy: -0.080 local terms energy: -286.225119 where: bonds (distance) C4'-P energy: -58.075 bonds (distance) P-C4' energy: -55.106 flat angles C4'-P-C4' energy: -60.046 flat angles P-C4'-P energy: -40.218 tors. eta vs tors. theta energy: -72.780 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -984.914323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.914323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.114323 (E_RNA) where: Base-Base interactions energy: -573.517 where: short stacking energy: -240.333 Base-Backbone interact. energy: 0.121 local terms energy: -274.718447 where: bonds (distance) C4'-P energy: -52.328 bonds (distance) P-C4' energy: -59.082 flat angles C4'-P-C4' energy: -55.450 flat angles P-C4'-P energy: -32.063 tors. eta vs tors. theta energy: -75.795 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -940.210997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.210997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.210997 (E_RNA) where: Base-Base interactions energy: -536.900 where: short stacking energy: -216.068 Base-Backbone interact. energy: -0.711 local terms energy: -267.600307 where: bonds (distance) C4'-P energy: -51.039 bonds (distance) P-C4' energy: -58.224 flat angles C4'-P-C4' energy: -54.549 flat angles P-C4'-P energy: -36.201 tors. eta vs tors. theta energy: -67.588 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -895.003280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.003280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.003280 (E_RNA) where: Base-Base interactions energy: -503.339 where: short stacking energy: -225.780 Base-Backbone interact. energy: -0.567 local terms energy: -256.097460 where: bonds (distance) C4'-P energy: -56.372 bonds (distance) P-C4' energy: -49.015 flat angles C4'-P-C4' energy: -52.526 flat angles P-C4'-P energy: -36.043 tors. eta vs tors. theta energy: -62.141 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -861.878541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.878541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.678541 (E_RNA) where: Base-Base interactions energy: -476.207 where: short stacking energy: -201.218 Base-Backbone interact. energy: 4.390 local terms energy: -256.862146 where: bonds (distance) C4'-P energy: -41.387 bonds (distance) P-C4' energy: -52.407 flat angles C4'-P-C4' energy: -61.957 flat angles P-C4'-P energy: -35.165 tors. eta vs tors. theta energy: -65.946 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -836.476789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.476789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.676789 (E_RNA) where: Base-Base interactions energy: -468.877 where: short stacking energy: -193.852 Base-Backbone interact. energy: -2.006 local terms energy: -228.794044 where: bonds (distance) C4'-P energy: -50.775 bonds (distance) P-C4' energy: -48.008 flat angles C4'-P-C4' energy: -47.745 flat angles P-C4'-P energy: -39.482 tors. eta vs tors. theta energy: -42.783 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -816.952147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.952147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.352147 (E_RNA) where: Base-Base interactions energy: -465.167 where: short stacking energy: -196.287 Base-Backbone interact. energy: -0.295 local terms energy: -221.889990 where: bonds (distance) C4'-P energy: -41.363 bonds (distance) P-C4' energy: -47.838 flat angles C4'-P-C4' energy: -51.881 flat angles P-C4'-P energy: -20.516 tors. eta vs tors. theta energy: -60.293 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -785.981197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.981197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.781197 (E_RNA) where: Base-Base interactions energy: -440.085 where: short stacking energy: -179.948 Base-Backbone interact. energy: -1.030 local terms energy: -211.666684 where: bonds (distance) C4'-P energy: -46.507 bonds (distance) P-C4' energy: -47.758 flat angles C4'-P-C4' energy: -49.884 flat angles P-C4'-P energy: -24.856 tors. eta vs tors. theta energy: -42.662 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -729.311646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.311646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.311646 (E_RNA) where: Base-Base interactions energy: -395.606 where: short stacking energy: -172.034 Base-Backbone interact. energy: 0.319 local terms energy: -199.025196 where: bonds (distance) C4'-P energy: -44.543 bonds (distance) P-C4' energy: -54.636 flat angles C4'-P-C4' energy: -47.699 flat angles P-C4'-P energy: -18.472 tors. eta vs tors. theta energy: -33.675 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -1073.498664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.498664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.498664 (E_RNA) where: Base-Base interactions energy: -645.202 where: short stacking energy: -264.414 Base-Backbone interact. energy: -1.376 local terms energy: -291.920941 where: bonds (distance) C4'-P energy: -50.024 bonds (distance) P-C4' energy: -55.649 flat angles C4'-P-C4' energy: -70.000 flat angles P-C4'-P energy: -43.652 tors. eta vs tors. theta energy: -72.595 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -1011.764683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.764683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.764683 (E_RNA) where: Base-Base interactions energy: -602.171 where: short stacking energy: -261.428 Base-Backbone interact. energy: -0.743 local terms energy: -273.850798 where: bonds (distance) C4'-P energy: -52.813 bonds (distance) P-C4' energy: -48.668 flat angles C4'-P-C4' energy: -57.979 flat angles P-C4'-P energy: -39.466 tors. eta vs tors. theta energy: -74.924 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -999.950504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.950504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.150504 (E_RNA) where: Base-Base interactions energy: -581.525 where: short stacking energy: -246.035 Base-Backbone interact. energy: -0.873 local terms energy: -280.752132 where: bonds (distance) C4'-P energy: -49.162 bonds (distance) P-C4' energy: -59.382 flat angles C4'-P-C4' energy: -53.286 flat angles P-C4'-P energy: -41.026 tors. eta vs tors. theta energy: -77.897 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -945.853294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.853294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.653294 (E_RNA) where: Base-Base interactions energy: -547.146 where: short stacking energy: -216.473 Base-Backbone interact. energy: -0.429 local terms energy: -265.078445 where: bonds (distance) C4'-P energy: -53.701 bonds (distance) P-C4' energy: -57.125 flat angles C4'-P-C4' energy: -59.311 flat angles P-C4'-P energy: -40.551 tors. eta vs tors. theta energy: -54.391 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -871.969162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.969162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.969162 (E_RNA) where: Base-Base interactions energy: -486.881 where: short stacking energy: -200.147 Base-Backbone interact. energy: -1.988 local terms energy: -248.099452 where: bonds (distance) C4'-P energy: -55.390 bonds (distance) P-C4' energy: -49.284 flat angles C4'-P-C4' energy: -53.285 flat angles P-C4'-P energy: -25.574 tors. eta vs tors. theta energy: -64.567 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -873.991734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.991734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.591734 (E_RNA) where: Base-Base interactions energy: -485.709 where: short stacking energy: -213.410 Base-Backbone interact. energy: -0.918 local terms energy: -255.964970 where: bonds (distance) C4'-P energy: -47.539 bonds (distance) P-C4' energy: -53.568 flat angles C4'-P-C4' energy: -56.224 flat angles P-C4'-P energy: -34.338 tors. eta vs tors. theta energy: -64.297 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -828.755815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.755815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.755815 (E_RNA) where: Base-Base interactions energy: -462.736 where: short stacking energy: -201.899 Base-Backbone interact. energy: -1.393 local terms energy: -229.626686 where: bonds (distance) C4'-P energy: -41.646 bonds (distance) P-C4' energy: -48.142 flat angles C4'-P-C4' energy: -53.370 flat angles P-C4'-P energy: -34.455 tors. eta vs tors. theta energy: -52.013 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -797.717792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.717792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.717792 (E_RNA) where: Base-Base interactions energy: -453.893 where: short stacking energy: -180.656 Base-Backbone interact. energy: -0.285 local terms energy: -208.540229 where: bonds (distance) C4'-P energy: -37.884 bonds (distance) P-C4' energy: -52.925 flat angles C4'-P-C4' energy: -46.703 flat angles P-C4'-P energy: -31.705 tors. eta vs tors. theta energy: -39.323 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -791.572375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.572375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.372375 (E_RNA) where: Base-Base interactions energy: -444.418 where: short stacking energy: -181.047 Base-Backbone interact. energy: -0.763 local terms energy: -213.191350 where: bonds (distance) C4'-P energy: -46.147 bonds (distance) P-C4' energy: -40.835 flat angles C4'-P-C4' energy: -55.891 flat angles P-C4'-P energy: -31.901 tors. eta vs tors. theta energy: -38.417 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -727.015423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.015423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.015423 (E_RNA) where: Base-Base interactions energy: -406.301 where: short stacking energy: -183.477 Base-Backbone interact. energy: 0.750 local terms energy: -186.464677 where: bonds (distance) C4'-P energy: -40.851 bonds (distance) P-C4' energy: -29.903 flat angles C4'-P-C4' energy: -52.507 flat angles P-C4'-P energy: -18.750 tors. eta vs tors. theta energy: -44.454 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -1046.374696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.374696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.574696 (E_RNA) where: Base-Base interactions energy: -633.737 where: short stacking energy: -253.018 Base-Backbone interact. energy: -0.202 local terms energy: -275.635763 where: bonds (distance) C4'-P energy: -53.591 bonds (distance) P-C4' energy: -49.834 flat angles C4'-P-C4' energy: -56.336 flat angles P-C4'-P energy: -37.946 tors. eta vs tors. theta energy: -77.930 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -1014.533423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.533423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.333423 (E_RNA) where: Base-Base interactions energy: -591.127 where: short stacking energy: -251.024 Base-Backbone interact. energy: -1.400 local terms energy: -288.806755 where: bonds (distance) C4'-P energy: -53.806 bonds (distance) P-C4' energy: -56.873 flat angles C4'-P-C4' energy: -62.580 flat angles P-C4'-P energy: -40.690 tors. eta vs tors. theta energy: -74.858 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -1006.561333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.561333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.361333 (E_RNA) where: Base-Base interactions energy: -595.447 where: short stacking energy: -265.207 Base-Backbone interact. energy: 0.383 local terms energy: -278.297662 where: bonds (distance) C4'-P energy: -48.328 bonds (distance) P-C4' energy: -58.637 flat angles C4'-P-C4' energy: -53.882 flat angles P-C4'-P energy: -39.031 tors. eta vs tors. theta energy: -78.421 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -957.859319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.859319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.859319 (E_RNA) where: Base-Base interactions energy: -565.304 where: short stacking energy: -236.296 Base-Backbone interact. energy: -0.981 local terms energy: -256.574730 where: bonds (distance) C4'-P energy: -47.464 bonds (distance) P-C4' energy: -54.735 flat angles C4'-P-C4' energy: -61.270 flat angles P-C4'-P energy: -33.493 tors. eta vs tors. theta energy: -59.612 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -872.789559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.789559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.989559 (E_RNA) where: Base-Base interactions energy: -487.161 where: short stacking energy: -215.117 Base-Backbone interact. energy: -0.565 local terms energy: -248.263118 where: bonds (distance) C4'-P energy: -42.353 bonds (distance) P-C4' energy: -59.289 flat angles C4'-P-C4' energy: -54.941 flat angles P-C4'-P energy: -34.321 tors. eta vs tors. theta energy: -57.359 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -904.664673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.664673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.864673 (E_RNA) where: Base-Base interactions energy: -479.478 where: short stacking energy: -206.731 Base-Backbone interact. energy: -1.194 local terms energy: -287.192903 where: bonds (distance) C4'-P energy: -53.009 bonds (distance) P-C4' energy: -60.981 flat angles C4'-P-C4' energy: -62.162 flat angles P-C4'-P energy: -40.027 tors. eta vs tors. theta energy: -71.014 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -833.379755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.379755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.179755 (E_RNA) where: Base-Base interactions energy: -468.861 where: short stacking energy: -195.753 Base-Backbone interact. energy: 0.196 local terms energy: -231.514891 where: bonds (distance) C4'-P energy: -51.191 bonds (distance) P-C4' energy: -47.987 flat angles C4'-P-C4' energy: -50.274 flat angles P-C4'-P energy: -33.797 tors. eta vs tors. theta energy: -48.265 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -810.161040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.161040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.961040 (E_RNA) where: Base-Base interactions energy: -458.269 where: short stacking energy: -208.078 Base-Backbone interact. energy: -1.639 local terms energy: -217.053360 where: bonds (distance) C4'-P energy: -38.529 bonds (distance) P-C4' energy: -32.958 flat angles C4'-P-C4' energy: -52.886 flat angles P-C4'-P energy: -37.917 tors. eta vs tors. theta energy: -54.764 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -776.224464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.224464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.024464 (E_RNA) where: Base-Base interactions energy: -444.738 where: short stacking energy: -183.907 Base-Backbone interact. energy: -1.079 local terms energy: -197.207150 where: bonds (distance) C4'-P energy: -45.813 bonds (distance) P-C4' energy: -39.278 flat angles C4'-P-C4' energy: -41.944 flat angles P-C4'-P energy: -27.608 tors. eta vs tors. theta energy: -42.564 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -746.409494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.409494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.609494 (E_RNA) where: Base-Base interactions energy: -411.046 where: short stacking energy: -178.554 Base-Backbone interact. energy: 2.906 local terms energy: -210.469825 where: bonds (distance) C4'-P energy: -44.009 bonds (distance) P-C4' energy: -41.969 flat angles C4'-P-C4' energy: -51.294 flat angles P-C4'-P energy: -27.633 tors. eta vs tors. theta energy: -45.566 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -1059.794638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.794638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.994638 (E_RNA) where: Base-Base interactions energy: -624.257 where: short stacking energy: -261.062 Base-Backbone interact. energy: 0.342 local terms energy: -299.079262 where: bonds (distance) C4'-P energy: -56.438 bonds (distance) P-C4' energy: -55.656 flat angles C4'-P-C4' energy: -59.035 flat angles P-C4'-P energy: -46.729 tors. eta vs tors. theta energy: -81.221 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -1028.010256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.010256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.410256 (E_RNA) where: Base-Base interactions energy: -618.764 where: short stacking energy: -254.408 Base-Backbone interact. energy: -0.692 local terms energy: -278.954005 where: bonds (distance) C4'-P energy: -47.271 bonds (distance) P-C4' energy: -52.403 flat angles C4'-P-C4' energy: -61.263 flat angles P-C4'-P energy: -42.930 tors. eta vs tors. theta energy: -75.087 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -1015.813160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.813160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.813160 (E_RNA) where: Base-Base interactions energy: -589.511 where: short stacking energy: -244.345 Base-Backbone interact. energy: 2.395 local terms energy: -293.696394 where: bonds (distance) C4'-P energy: -53.557 bonds (distance) P-C4' energy: -50.120 flat angles C4'-P-C4' energy: -64.329 flat angles P-C4'-P energy: -47.768 tors. eta vs tors. theta energy: -77.922 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -931.532146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.532146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.132146 (E_RNA) where: Base-Base interactions energy: -542.044 where: short stacking energy: -234.527 Base-Backbone interact. energy: -0.610 local terms energy: -257.477759 where: bonds (distance) C4'-P energy: -50.525 bonds (distance) P-C4' energy: -49.463 flat angles C4'-P-C4' energy: -55.942 flat angles P-C4'-P energy: -36.716 tors. eta vs tors. theta energy: -64.832 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -889.817508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.817508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.817508 (E_RNA) where: Base-Base interactions energy: -514.097 where: short stacking energy: -235.022 Base-Backbone interact. energy: -0.808 local terms energy: -239.912642 where: bonds (distance) C4'-P energy: -43.502 bonds (distance) P-C4' energy: -41.067 flat angles C4'-P-C4' energy: -55.858 flat angles P-C4'-P energy: -44.049 tors. eta vs tors. theta energy: -55.437 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -840.313366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.313366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.113366 (E_RNA) where: Base-Base interactions energy: -450.531 where: short stacking energy: -211.263 Base-Backbone interact. energy: -0.482 local terms energy: -256.100128 where: bonds (distance) C4'-P energy: -50.188 bonds (distance) P-C4' energy: -52.922 flat angles C4'-P-C4' energy: -60.646 flat angles P-C4'-P energy: -38.002 tors. eta vs tors. theta energy: -54.341 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -844.664619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.664619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.464619 (E_RNA) where: Base-Base interactions energy: -485.472 where: short stacking energy: -220.098 Base-Backbone interact. energy: -0.362 local terms energy: -225.630931 where: bonds (distance) C4'-P energy: -35.489 bonds (distance) P-C4' energy: -43.054 flat angles C4'-P-C4' energy: -54.179 flat angles P-C4'-P energy: -33.688 tors. eta vs tors. theta energy: -59.222 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -775.504544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.504544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.904544 (E_RNA) where: Base-Base interactions energy: -428.404 where: short stacking energy: -196.872 Base-Backbone interact. energy: -0.476 local terms energy: -217.024815 where: bonds (distance) C4'-P energy: -42.936 bonds (distance) P-C4' energy: -47.007 flat angles C4'-P-C4' energy: -44.728 flat angles P-C4'-P energy: -33.118 tors. eta vs tors. theta energy: -49.235 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -762.679348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.679348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.479348 (E_RNA) where: Base-Base interactions energy: -412.858 where: short stacking energy: -167.841 Base-Backbone interact. energy: 1.062 local terms energy: -217.684024 where: bonds (distance) C4'-P energy: -43.159 bonds (distance) P-C4' energy: -43.578 flat angles C4'-P-C4' energy: -58.617 flat angles P-C4'-P energy: -25.973 tors. eta vs tors. theta energy: -46.357 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -747.515858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.515858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.315858 (E_RNA) where: Base-Base interactions energy: -399.242 where: short stacking energy: -154.630 Base-Backbone interact. energy: -0.637 local terms energy: -214.436870 where: bonds (distance) C4'-P energy: -42.904 bonds (distance) P-C4' energy: -48.899 flat angles C4'-P-C4' energy: -49.008 flat angles P-C4'-P energy: -37.890 tors. eta vs tors. theta energy: -35.737 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -1074.058704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.058704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.258704 (E_RNA) where: Base-Base interactions energy: -641.076 where: short stacking energy: -274.535 Base-Backbone interact. energy: -0.611 local terms energy: -295.571541 where: bonds (distance) C4'-P energy: -59.710 bonds (distance) P-C4' energy: -58.404 flat angles C4'-P-C4' energy: -58.975 flat angles P-C4'-P energy: -44.218 tors. eta vs tors. theta energy: -74.265 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -1018.444426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.444426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.444426 (E_RNA) where: Base-Base interactions energy: -598.635 where: short stacking energy: -258.348 Base-Backbone interact. energy: -1.121 local terms energy: -283.687638 where: bonds (distance) C4'-P energy: -56.996 bonds (distance) P-C4' energy: -47.167 flat angles C4'-P-C4' energy: -62.871 flat angles P-C4'-P energy: -40.697 tors. eta vs tors. theta energy: -75.956 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -1027.000641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.000641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.000641 (E_RNA) where: Base-Base interactions energy: -603.219 where: short stacking energy: -229.161 Base-Backbone interact. energy: -0.715 local terms energy: -288.067142 where: bonds (distance) C4'-P energy: -57.866 bonds (distance) P-C4' energy: -66.377 flat angles C4'-P-C4' energy: -63.009 flat angles P-C4'-P energy: -27.186 tors. eta vs tors. theta energy: -73.629 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -923.531442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.531442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.131442 (E_RNA) where: Base-Base interactions energy: -530.263 where: short stacking energy: -214.522 Base-Backbone interact. energy: -0.378 local terms energy: -261.490421 where: bonds (distance) C4'-P energy: -47.493 bonds (distance) P-C4' energy: -49.497 flat angles C4'-P-C4' energy: -57.577 flat angles P-C4'-P energy: -44.059 tors. eta vs tors. theta energy: -62.865 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -932.990973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.990973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.990973 (E_RNA) where: Base-Base interactions energy: -550.247 where: short stacking energy: -227.984 Base-Backbone interact. energy: -1.156 local terms energy: -246.587331 where: bonds (distance) C4'-P energy: -44.007 bonds (distance) P-C4' energy: -44.951 flat angles C4'-P-C4' energy: -63.760 flat angles P-C4'-P energy: -35.151 tors. eta vs tors. theta energy: -58.718 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -905.863186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.863186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.663186 (E_RNA) where: Base-Base interactions energy: -499.595 where: short stacking energy: -208.390 Base-Backbone interact. energy: -0.893 local terms energy: -272.174743 where: bonds (distance) C4'-P energy: -59.188 bonds (distance) P-C4' energy: -47.169 flat angles C4'-P-C4' energy: -63.316 flat angles P-C4'-P energy: -45.693 tors. eta vs tors. theta energy: -56.809 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -809.011887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.011887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.011887 (E_RNA) where: Base-Base interactions energy: -427.630 where: short stacking energy: -186.281 Base-Backbone interact. energy: -0.913 local terms energy: -245.468627 where: bonds (distance) C4'-P energy: -51.503 bonds (distance) P-C4' energy: -51.972 flat angles C4'-P-C4' energy: -54.158 flat angles P-C4'-P energy: -39.975 tors. eta vs tors. theta energy: -47.861 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -777.454591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.454591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.454591 (E_RNA) where: Base-Base interactions energy: -419.007 where: short stacking energy: -182.726 Base-Backbone interact. energy: -1.281 local terms energy: -231.166438 where: bonds (distance) C4'-P energy: -35.866 bonds (distance) P-C4' energy: -54.336 flat angles C4'-P-C4' energy: -49.655 flat angles P-C4'-P energy: -34.214 tors. eta vs tors. theta energy: -57.095 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -740.963460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.963460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.963460 (E_RNA) where: Base-Base interactions energy: -397.118 where: short stacking energy: -163.655 Base-Backbone interact. energy: -0.326 local terms energy: -208.519187 where: bonds (distance) C4'-P energy: -48.776 bonds (distance) P-C4' energy: -47.754 flat angles C4'-P-C4' energy: -44.301 flat angles P-C4'-P energy: -35.512 tors. eta vs tors. theta energy: -32.177 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -736.672899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.672899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.272899 (E_RNA) where: Base-Base interactions energy: -407.400 where: short stacking energy: -172.447 Base-Backbone interact. energy: -0.450 local terms energy: -197.422627 where: bonds (distance) C4'-P energy: -29.394 bonds (distance) P-C4' energy: -50.046 flat angles C4'-P-C4' energy: -45.412 flat angles P-C4'-P energy: -30.539 tors. eta vs tors. theta energy: -42.032 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -1065.765359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.765359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.565359 (E_RNA) where: Base-Base interactions energy: -633.886 where: short stacking energy: -263.937 Base-Backbone interact. energy: 0.508 local terms energy: -299.187718 where: bonds (distance) C4'-P energy: -60.956 bonds (distance) P-C4' energy: -59.859 flat angles C4'-P-C4' energy: -64.182 flat angles P-C4'-P energy: -36.231 tors. eta vs tors. theta energy: -77.960 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -1005.093324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.093324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.293324 (E_RNA) where: Base-Base interactions energy: -576.125 where: short stacking energy: -268.074 Base-Backbone interact. energy: -0.457 local terms energy: -291.711432 where: bonds (distance) C4'-P energy: -47.806 bonds (distance) P-C4' energy: -55.246 flat angles C4'-P-C4' energy: -67.580 flat angles P-C4'-P energy: -45.618 tors. eta vs tors. theta energy: -75.461 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -985.394808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.394808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.194808 (E_RNA) where: Base-Base interactions energy: -577.418 where: short stacking energy: -240.503 Base-Backbone interact. energy: -0.683 local terms energy: -274.093139 where: bonds (distance) C4'-P energy: -42.595 bonds (distance) P-C4' energy: -58.127 flat angles C4'-P-C4' energy: -66.177 flat angles P-C4'-P energy: -38.012 tors. eta vs tors. theta energy: -69.182 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -943.084489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.084489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.484489 (E_RNA) where: Base-Base interactions energy: -534.910 where: short stacking energy: -217.146 Base-Backbone interact. energy: -0.027 local terms energy: -278.546745 where: bonds (distance) C4'-P energy: -50.704 bonds (distance) P-C4' energy: -54.893 flat angles C4'-P-C4' energy: -68.775 flat angles P-C4'-P energy: -40.469 tors. eta vs tors. theta energy: -63.706 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -889.210472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.210472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.410472 (E_RNA) where: Base-Base interactions energy: -489.399 where: short stacking energy: -209.482 Base-Backbone interact. energy: -1.239 local terms energy: -261.771985 where: bonds (distance) C4'-P energy: -53.950 bonds (distance) P-C4' energy: -54.434 flat angles C4'-P-C4' energy: -56.113 flat angles P-C4'-P energy: -45.675 tors. eta vs tors. theta energy: -51.599 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -868.416345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.416345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.416345 (E_RNA) where: Base-Base interactions energy: -503.576 where: short stacking energy: -205.404 Base-Backbone interact. energy: -0.048 local terms energy: -229.791528 where: bonds (distance) C4'-P energy: -47.827 bonds (distance) P-C4' energy: -44.459 flat angles C4'-P-C4' energy: -48.728 flat angles P-C4'-P energy: -42.681 tors. eta vs tors. theta energy: -46.097 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -825.706892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.706892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.706892 (E_RNA) where: Base-Base interactions energy: -471.853 where: short stacking energy: -196.838 Base-Backbone interact. energy: -1.158 local terms energy: -217.695698 where: bonds (distance) C4'-P energy: -50.306 bonds (distance) P-C4' energy: -37.988 flat angles C4'-P-C4' energy: -51.918 flat angles P-C4'-P energy: -36.649 tors. eta vs tors. theta energy: -40.835 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -797.644474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.644474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.444474 (E_RNA) where: Base-Base interactions energy: -456.929 where: short stacking energy: -205.978 Base-Backbone interact. energy: 3.085 local terms energy: -210.601329 where: bonds (distance) C4'-P energy: -38.413 bonds (distance) P-C4' energy: -46.710 flat angles C4'-P-C4' energy: -50.711 flat angles P-C4'-P energy: -26.156 tors. eta vs tors. theta energy: -48.612 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -739.032920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.032920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.832920 (E_RNA) where: Base-Base interactions energy: -399.465 where: short stacking energy: -158.308 Base-Backbone interact. energy: -0.827 local terms energy: -205.540637 where: bonds (distance) C4'-P energy: -47.618 bonds (distance) P-C4' energy: -46.878 flat angles C4'-P-C4' energy: -44.191 flat angles P-C4'-P energy: -30.228 tors. eta vs tors. theta energy: -36.625 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -764.035611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.035611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.035611 (E_RNA) where: Base-Base interactions energy: -417.184 where: short stacking energy: -160.416 Base-Backbone interact. energy: 3.448 local terms energy: -215.300392 where: bonds (distance) C4'-P energy: -47.615 bonds (distance) P-C4' energy: -46.766 flat angles C4'-P-C4' energy: -49.115 flat angles P-C4'-P energy: -28.433 tors. eta vs tors. theta energy: -43.371 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -1057.373891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.373891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.373891 (E_RNA) where: Base-Base interactions energy: -636.673 where: short stacking energy: -252.161 Base-Backbone interact. energy: -1.804 local terms energy: -283.897085 where: bonds (distance) C4'-P energy: -56.856 bonds (distance) P-C4' energy: -54.351 flat angles C4'-P-C4' energy: -55.416 flat angles P-C4'-P energy: -49.448 tors. eta vs tors. theta energy: -67.826 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -1047.430343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.430343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.630343 (E_RNA) where: Base-Base interactions energy: -634.992 where: short stacking energy: -240.476 Base-Backbone interact. energy: 0.225 local terms energy: -275.863436 where: bonds (distance) C4'-P energy: -60.496 bonds (distance) P-C4' energy: -48.343 flat angles C4'-P-C4' energy: -58.183 flat angles P-C4'-P energy: -38.020 tors. eta vs tors. theta energy: -70.821 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -1016.230921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.230921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.430921 (E_RNA) where: Base-Base interactions energy: -604.135 where: short stacking energy: -241.310 Base-Backbone interact. energy: 0.578 local terms energy: -275.873913 where: bonds (distance) C4'-P energy: -56.100 bonds (distance) P-C4' energy: -53.574 flat angles C4'-P-C4' energy: -58.873 flat angles P-C4'-P energy: -37.519 tors. eta vs tors. theta energy: -69.807 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -944.599308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.599308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.199308 (E_RNA) where: Base-Base interactions energy: -551.614 where: short stacking energy: -223.140 Base-Backbone interact. energy: -1.735 local terms energy: -259.850597 where: bonds (distance) C4'-P energy: -48.874 bonds (distance) P-C4' energy: -56.859 flat angles C4'-P-C4' energy: -63.639 flat angles P-C4'-P energy: -32.205 tors. eta vs tors. theta energy: -58.273 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -900.903612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.903612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.703612 (E_RNA) where: Base-Base interactions energy: -510.698 where: short stacking energy: -210.805 Base-Backbone interact. energy: -2.227 local terms energy: -254.778570 where: bonds (distance) C4'-P energy: -56.400 bonds (distance) P-C4' energy: -49.772 flat angles C4'-P-C4' energy: -60.699 flat angles P-C4'-P energy: -36.256 tors. eta vs tors. theta energy: -51.651 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -850.312899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.312899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.512899 (E_RNA) where: Base-Base interactions energy: -482.847 where: short stacking energy: -207.318 Base-Backbone interact. energy: 1.637 local terms energy: -232.302195 where: bonds (distance) C4'-P energy: -54.385 bonds (distance) P-C4' energy: -37.418 flat angles C4'-P-C4' energy: -44.082 flat angles P-C4'-P energy: -38.196 tors. eta vs tors. theta energy: -58.222 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -842.421208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.421208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.421208 (E_RNA) where: Base-Base interactions energy: -481.589 where: short stacking energy: -213.950 Base-Backbone interact. energy: -1.008 local terms energy: -224.824552 where: bonds (distance) C4'-P energy: -42.628 bonds (distance) P-C4' energy: -43.498 flat angles C4'-P-C4' energy: -54.696 flat angles P-C4'-P energy: -24.813 tors. eta vs tors. theta energy: -59.190 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -771.651729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.651729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.051729 (E_RNA) where: Base-Base interactions energy: -426.977 where: short stacking energy: -173.797 Base-Backbone interact. energy: -1.098 local terms energy: -213.976444 where: bonds (distance) C4'-P energy: -46.362 bonds (distance) P-C4' energy: -42.614 flat angles C4'-P-C4' energy: -52.661 flat angles P-C4'-P energy: -27.430 tors. eta vs tors. theta energy: -44.909 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -740.532456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.532456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.732456 (E_RNA) where: Base-Base interactions energy: -407.206 where: short stacking energy: -176.842 Base-Backbone interact. energy: -0.623 local terms energy: -204.903759 where: bonds (distance) C4'-P energy: -42.654 bonds (distance) P-C4' energy: -48.412 flat angles C4'-P-C4' energy: -48.860 flat angles P-C4'-P energy: -28.133 tors. eta vs tors. theta energy: -36.845 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -765.233223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.233223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.033223 (E_RNA) where: Base-Base interactions energy: -432.811 where: short stacking energy: -163.740 Base-Backbone interact. energy: -0.855 local terms energy: -198.366392 where: bonds (distance) C4'-P energy: -43.102 bonds (distance) P-C4' energy: -45.760 flat angles C4'-P-C4' energy: -46.830 flat angles P-C4'-P energy: -25.876 tors. eta vs tors. theta energy: -36.798 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -1066.250489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.250489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.450489 (E_RNA) where: Base-Base interactions energy: -630.050 where: short stacking energy: -270.227 Base-Backbone interact. energy: -0.287 local terms energy: -299.113956 where: bonds (distance) C4'-P energy: -56.889 bonds (distance) P-C4' energy: -55.006 flat angles C4'-P-C4' energy: -60.191 flat angles P-C4'-P energy: -42.733 tors. eta vs tors. theta energy: -84.296 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -1033.984116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.984116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.784116 (E_RNA) where: Base-Base interactions energy: -614.779 where: short stacking energy: -266.165 Base-Backbone interact. energy: -0.477 local terms energy: -285.528250 where: bonds (distance) C4'-P energy: -53.407 bonds (distance) P-C4' energy: -60.379 flat angles C4'-P-C4' energy: -59.969 flat angles P-C4'-P energy: -36.893 tors. eta vs tors. theta energy: -74.880 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -1018.784665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.784665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.984665 (E_RNA) where: Base-Base interactions energy: -614.716 where: short stacking energy: -250.738 Base-Backbone interact. energy: -1.852 local terms energy: -265.416642 where: bonds (distance) C4'-P energy: -52.684 bonds (distance) P-C4' energy: -52.077 flat angles C4'-P-C4' energy: -50.939 flat angles P-C4'-P energy: -33.724 tors. eta vs tors. theta energy: -75.992 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -939.687495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.687495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.487495 (E_RNA) where: Base-Base interactions energy: -565.280 where: short stacking energy: -246.765 Base-Backbone interact. energy: -0.713 local terms energy: -240.494660 where: bonds (distance) C4'-P energy: -35.180 bonds (distance) P-C4' energy: -52.578 flat angles C4'-P-C4' energy: -55.374 flat angles P-C4'-P energy: -37.688 tors. eta vs tors. theta energy: -59.676 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -937.320601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.320601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.320601 (E_RNA) where: Base-Base interactions energy: -534.528 where: short stacking energy: -236.619 Base-Backbone interact. energy: -0.968 local terms energy: -266.825145 where: bonds (distance) C4'-P energy: -50.312 bonds (distance) P-C4' energy: -53.426 flat angles C4'-P-C4' energy: -62.203 flat angles P-C4'-P energy: -39.577 tors. eta vs tors. theta energy: -61.307 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -853.646356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.646356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.246356 (E_RNA) where: Base-Base interactions energy: -479.670 where: short stacking energy: -219.660 Base-Backbone interact. energy: -0.383 local terms energy: -242.193795 where: bonds (distance) C4'-P energy: -45.502 bonds (distance) P-C4' energy: -53.994 flat angles C4'-P-C4' energy: -45.091 flat angles P-C4'-P energy: -38.310 tors. eta vs tors. theta energy: -59.297 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -865.261177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.261177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.261177 (E_RNA) where: Base-Base interactions energy: -488.893 where: short stacking energy: -206.412 Base-Backbone interact. energy: -1.166 local terms energy: -240.201310 where: bonds (distance) C4'-P energy: -55.735 bonds (distance) P-C4' energy: -43.206 flat angles C4'-P-C4' energy: -57.356 flat angles P-C4'-P energy: -31.862 tors. eta vs tors. theta energy: -52.043 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -776.946529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.946529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.746529 (E_RNA) where: Base-Base interactions energy: -414.784 where: short stacking energy: -176.510 Base-Backbone interact. energy: 0.504 local terms energy: -229.466447 where: bonds (distance) C4'-P energy: -42.218 bonds (distance) P-C4' energy: -43.353 flat angles C4'-P-C4' energy: -53.693 flat angles P-C4'-P energy: -40.119 tors. eta vs tors. theta energy: -50.084 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -767.424484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.424484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.024484 (E_RNA) where: Base-Base interactions energy: -414.917 where: short stacking energy: -165.919 Base-Backbone interact. energy: -1.474 local terms energy: -219.633996 where: bonds (distance) C4'-P energy: -36.598 bonds (distance) P-C4' energy: -45.282 flat angles C4'-P-C4' energy: -60.131 flat angles P-C4'-P energy: -37.778 tors. eta vs tors. theta energy: -39.846 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -768.409404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.409404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.409404 (E_RNA) where: Base-Base interactions energy: -406.380 where: short stacking energy: -175.025 Base-Backbone interact. energy: 1.924 local terms energy: -228.952923 where: bonds (distance) C4'-P energy: -49.789 bonds (distance) P-C4' energy: -51.902 flat angles C4'-P-C4' energy: -51.985 flat angles P-C4'-P energy: -34.728 tors. eta vs tors. theta energy: -40.549 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -1078.562662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.562662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.562662 (E_RNA) where: Base-Base interactions energy: -626.734 where: short stacking energy: -278.761 Base-Backbone interact. energy: -0.567 local terms energy: -316.261725 where: bonds (distance) C4'-P energy: -63.657 bonds (distance) P-C4' energy: -57.802 flat angles C4'-P-C4' energy: -60.751 flat angles P-C4'-P energy: -50.709 tors. eta vs tors. theta energy: -83.343 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -1007.377001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.377001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.577001 (E_RNA) where: Base-Base interactions energy: -578.845 where: short stacking energy: -251.635 Base-Backbone interact. energy: -3.607 local terms energy: -288.124747 where: bonds (distance) C4'-P energy: -52.057 bonds (distance) P-C4' energy: -57.714 flat angles C4'-P-C4' energy: -59.453 flat angles P-C4'-P energy: -43.289 tors. eta vs tors. theta energy: -75.611 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -991.424896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.424896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.624896 (E_RNA) where: Base-Base interactions energy: -569.440 where: short stacking energy: -232.716 Base-Backbone interact. energy: -0.574 local terms energy: -284.611234 where: bonds (distance) C4'-P energy: -57.022 bonds (distance) P-C4' energy: -57.160 flat angles C4'-P-C4' energy: -64.947 flat angles P-C4'-P energy: -33.841 tors. eta vs tors. theta energy: -71.642 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -961.324645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.324645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.124645 (E_RNA) where: Base-Base interactions energy: -560.440 where: short stacking energy: -241.100 Base-Backbone interact. energy: 0.588 local terms energy: -268.272151 where: bonds (distance) C4'-P energy: -45.631 bonds (distance) P-C4' energy: -55.829 flat angles C4'-P-C4' energy: -56.121 flat angles P-C4'-P energy: -39.250 tors. eta vs tors. theta energy: -71.440 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -938.408067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.408067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.608067 (E_RNA) where: Base-Base interactions energy: -549.951 where: short stacking energy: -243.919 Base-Backbone interact. energy: 0.068 local terms energy: -251.725035 where: bonds (distance) C4'-P energy: -37.113 bonds (distance) P-C4' energy: -50.313 flat angles C4'-P-C4' energy: -57.138 flat angles P-C4'-P energy: -36.523 tors. eta vs tors. theta energy: -70.638 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -865.335839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.335839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.535839 (E_RNA) where: Base-Base interactions energy: -483.086 where: short stacking energy: -209.741 Base-Backbone interact. energy: -0.268 local terms energy: -254.181935 where: bonds (distance) C4'-P energy: -35.571 bonds (distance) P-C4' energy: -58.700 flat angles C4'-P-C4' energy: -58.264 flat angles P-C4'-P energy: -44.946 tors. eta vs tors. theta energy: -56.701 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -854.445402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.445402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.445402 (E_RNA) where: Base-Base interactions energy: -476.011 where: short stacking energy: -196.475 Base-Backbone interact. energy: 0.193 local terms energy: -243.627768 where: bonds (distance) C4'-P energy: -41.540 bonds (distance) P-C4' energy: -48.008 flat angles C4'-P-C4' energy: -54.389 flat angles P-C4'-P energy: -48.609 tors. eta vs tors. theta energy: -51.082 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -834.512749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.512749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.712749 (E_RNA) where: Base-Base interactions energy: -498.143 where: short stacking energy: -198.571 Base-Backbone interact. energy: 0.515 local terms energy: -209.084744 where: bonds (distance) C4'-P energy: -45.290 bonds (distance) P-C4' energy: -32.453 flat angles C4'-P-C4' energy: -48.456 flat angles P-C4'-P energy: -31.630 tors. eta vs tors. theta energy: -51.256 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -735.102193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.102193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.302193 (E_RNA) where: Base-Base interactions energy: -402.481 where: short stacking energy: -183.462 Base-Backbone interact. energy: -0.006 local terms energy: -195.814870 where: bonds (distance) C4'-P energy: -35.191 bonds (distance) P-C4' energy: -51.063 flat angles C4'-P-C4' energy: -44.396 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -41.607 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -725.113056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.113056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.713056 (E_RNA) where: Base-Base interactions energy: -370.691 where: short stacking energy: -153.646 Base-Backbone interact. energy: 0.222 local terms energy: -223.243141 where: bonds (distance) C4'-P energy: -49.790 bonds (distance) P-C4' energy: -53.973 flat angles C4'-P-C4' energy: -47.182 flat angles P-C4'-P energy: -35.960 tors. eta vs tors. theta energy: -36.339 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -1073.018251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.018251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.218251 (E_RNA) where: Base-Base interactions energy: -634.233 where: short stacking energy: -275.596 Base-Backbone interact. energy: -2.164 local terms energy: -299.821512 where: bonds (distance) C4'-P energy: -55.292 bonds (distance) P-C4' energy: -55.764 flat angles C4'-P-C4' energy: -65.250 flat angles P-C4'-P energy: -47.744 tors. eta vs tors. theta energy: -75.770 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -1025.060236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.060236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.260236 (E_RNA) where: Base-Base interactions energy: -595.279 where: short stacking energy: -266.427 Base-Backbone interact. energy: -0.950 local terms energy: -292.031409 where: bonds (distance) C4'-P energy: -55.980 bonds (distance) P-C4' energy: -59.838 flat angles C4'-P-C4' energy: -54.300 flat angles P-C4'-P energy: -43.453 tors. eta vs tors. theta energy: -78.461 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -998.009735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.009735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.209735 (E_RNA) where: Base-Base interactions energy: -578.858 where: short stacking energy: -242.814 Base-Backbone interact. energy: -0.337 local terms energy: -282.014929 where: bonds (distance) C4'-P energy: -55.590 bonds (distance) P-C4' energy: -47.623 flat angles C4'-P-C4' energy: -65.657 flat angles P-C4'-P energy: -39.788 tors. eta vs tors. theta energy: -73.356 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -922.015912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.015912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.015912 (E_RNA) where: Base-Base interactions energy: -535.553 where: short stacking energy: -248.292 Base-Backbone interact. energy: -1.398 local terms energy: -250.065442 where: bonds (distance) C4'-P energy: -45.367 bonds (distance) P-C4' energy: -44.208 flat angles C4'-P-C4' energy: -63.702 flat angles P-C4'-P energy: -32.655 tors. eta vs tors. theta energy: -64.133 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -934.999609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.999609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.199609 (E_RNA) where: Base-Base interactions energy: -554.131 where: short stacking energy: -233.723 Base-Backbone interact. energy: 1.357 local terms energy: -245.425219 where: bonds (distance) C4'-P energy: -50.564 bonds (distance) P-C4' energy: -49.779 flat angles C4'-P-C4' energy: -44.617 flat angles P-C4'-P energy: -38.702 tors. eta vs tors. theta energy: -61.763 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -884.795772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.795772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.995772 (E_RNA) where: Base-Base interactions energy: -524.125 where: short stacking energy: -220.314 Base-Backbone interact. energy: -0.609 local terms energy: -223.261708 where: bonds (distance) C4'-P energy: -44.669 bonds (distance) P-C4' energy: -42.848 flat angles C4'-P-C4' energy: -56.289 flat angles P-C4'-P energy: -24.293 tors. eta vs tors. theta energy: -55.164 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -854.541700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.541700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.141700 (E_RNA) where: Base-Base interactions energy: -488.781 where: short stacking energy: -216.969 Base-Backbone interact. energy: -1.254 local terms energy: -233.106653 where: bonds (distance) C4'-P energy: -42.960 bonds (distance) P-C4' energy: -47.815 flat angles C4'-P-C4' energy: -51.949 flat angles P-C4'-P energy: -33.602 tors. eta vs tors. theta energy: -56.781 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -818.782607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.782607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.582607 (E_RNA) where: Base-Base interactions energy: -474.951 where: short stacking energy: -191.170 Base-Backbone interact. energy: 2.960 local terms energy: -213.591769 where: bonds (distance) C4'-P energy: -36.185 bonds (distance) P-C4' energy: -43.800 flat angles C4'-P-C4' energy: -52.620 flat angles P-C4'-P energy: -33.208 tors. eta vs tors. theta energy: -47.779 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -708.170981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.170981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.370981 (E_RNA) where: Base-Base interactions energy: -391.227 where: short stacking energy: -165.746 Base-Backbone interact. energy: -0.969 local terms energy: -179.175417 where: bonds (distance) C4'-P energy: -40.023 bonds (distance) P-C4' energy: -39.599 flat angles C4'-P-C4' energy: -39.679 flat angles P-C4'-P energy: -24.703 tors. eta vs tors. theta energy: -35.172 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -745.109497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.109497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.109497 (E_RNA) where: Base-Base interactions energy: -411.044 where: short stacking energy: -165.615 Base-Backbone interact. energy: 0.118 local terms energy: -199.184025 where: bonds (distance) C4'-P energy: -43.030 bonds (distance) P-C4' energy: -35.100 flat angles C4'-P-C4' energy: -47.313 flat angles P-C4'-P energy: -34.161 tors. eta vs tors. theta energy: -39.580 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -1074.440702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.440702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.040702 (E_RNA) where: Base-Base interactions energy: -648.780 where: short stacking energy: -279.720 Base-Backbone interact. energy: 1.747 local terms energy: -296.007449 where: bonds (distance) C4'-P energy: -57.919 bonds (distance) P-C4' energy: -56.495 flat angles C4'-P-C4' energy: -59.993 flat angles P-C4'-P energy: -43.983 tors. eta vs tors. theta energy: -77.617 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -1009.820370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.820370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.620370 (E_RNA) where: Base-Base interactions energy: -594.811 where: short stacking energy: -276.249 Base-Backbone interact. energy: -2.084 local terms energy: -279.725191 where: bonds (distance) C4'-P energy: -49.119 bonds (distance) P-C4' energy: -53.520 flat angles C4'-P-C4' energy: -55.345 flat angles P-C4'-P energy: -39.334 tors. eta vs tors. theta energy: -82.407 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -987.910618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.910618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.110618 (E_RNA) where: Base-Base interactions energy: -568.779 where: short stacking energy: -258.871 Base-Backbone interact. energy: -0.176 local terms energy: -282.156060 where: bonds (distance) C4'-P energy: -50.321 bonds (distance) P-C4' energy: -56.558 flat angles C4'-P-C4' energy: -62.710 flat angles P-C4'-P energy: -40.517 tors. eta vs tors. theta energy: -72.050 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -927.590736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.590736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.590736 (E_RNA) where: Base-Base interactions energy: -534.715 where: short stacking energy: -234.396 Base-Backbone interact. energy: 0.818 local terms energy: -258.693412 where: bonds (distance) C4'-P energy: -52.411 bonds (distance) P-C4' energy: -52.061 flat angles C4'-P-C4' energy: -60.672 flat angles P-C4'-P energy: -34.260 tors. eta vs tors. theta energy: -59.290 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -919.255053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.255053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.855053 (E_RNA) where: Base-Base interactions energy: -521.226 where: short stacking energy: -227.250 Base-Backbone interact. energy: -0.998 local terms energy: -265.631525 where: bonds (distance) C4'-P energy: -48.491 bonds (distance) P-C4' energy: -56.165 flat angles C4'-P-C4' energy: -57.593 flat angles P-C4'-P energy: -40.307 tors. eta vs tors. theta energy: -63.076 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -880.721458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.721458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.921458 (E_RNA) where: Base-Base interactions energy: -496.245 where: short stacking energy: -220.048 Base-Backbone interact. energy: -1.349 local terms energy: -246.326502 where: bonds (distance) C4'-P energy: -47.558 bonds (distance) P-C4' energy: -51.728 flat angles C4'-P-C4' energy: -57.941 flat angles P-C4'-P energy: -33.661 tors. eta vs tors. theta energy: -55.439 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -837.825602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.825602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.025602 (E_RNA) where: Base-Base interactions energy: -445.678 where: short stacking energy: -192.287 Base-Backbone interact. energy: -0.411 local terms energy: -254.936751 where: bonds (distance) C4'-P energy: -56.868 bonds (distance) P-C4' energy: -54.258 flat angles C4'-P-C4' energy: -46.569 flat angles P-C4'-P energy: -44.186 tors. eta vs tors. theta energy: -53.055 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -830.991958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.991958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.791958 (E_RNA) where: Base-Base interactions energy: -487.071 where: short stacking energy: -185.883 Base-Backbone interact. energy: 0.891 local terms energy: -211.611977 where: bonds (distance) C4'-P energy: -42.557 bonds (distance) P-C4' energy: -50.009 flat angles C4'-P-C4' energy: -54.711 flat angles P-C4'-P energy: -19.359 tors. eta vs tors. theta energy: -44.976 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -783.873265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.873265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.873265 (E_RNA) where: Base-Base interactions energy: -435.772 where: short stacking energy: -172.574 Base-Backbone interact. energy: 0.649 local terms energy: -213.750749 where: bonds (distance) C4'-P energy: -38.068 bonds (distance) P-C4' energy: -41.658 flat angles C4'-P-C4' energy: -57.947 flat angles P-C4'-P energy: -28.598 tors. eta vs tors. theta energy: -47.481 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -727.548980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.548980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.148980 (E_RNA) where: Base-Base interactions energy: -393.658 where: short stacking energy: -166.158 Base-Backbone interact. energy: -0.625 local terms energy: -201.865741 where: bonds (distance) C4'-P energy: -32.384 bonds (distance) P-C4' energy: -51.158 flat angles C4'-P-C4' energy: -54.634 flat angles P-C4'-P energy: -21.717 tors. eta vs tors. theta energy: -41.972 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -1060.574839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.574839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.774839 (E_RNA) where: Base-Base interactions energy: -633.348 where: short stacking energy: -289.134 Base-Backbone interact. energy: 0.810 local terms energy: -291.236708 where: bonds (distance) C4'-P energy: -47.421 bonds (distance) P-C4' energy: -58.756 flat angles C4'-P-C4' energy: -57.323 flat angles P-C4'-P energy: -46.879 tors. eta vs tors. theta energy: -80.857 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -1027.316307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.316307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.316307 (E_RNA) where: Base-Base interactions energy: -603.172 where: short stacking energy: -270.097 Base-Backbone interact. energy: -0.305 local terms energy: -288.840120 where: bonds (distance) C4'-P energy: -53.576 bonds (distance) P-C4' energy: -64.897 flat angles C4'-P-C4' energy: -59.550 flat angles P-C4'-P energy: -32.488 tors. eta vs tors. theta energy: -78.329 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -998.424391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.424391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.424391 (E_RNA) where: Base-Base interactions energy: -599.719 where: short stacking energy: -238.041 Base-Backbone interact. energy: 0.438 local terms energy: -264.143491 where: bonds (distance) C4'-P energy: -54.251 bonds (distance) P-C4' energy: -55.101 flat angles C4'-P-C4' energy: -54.874 flat angles P-C4'-P energy: -36.058 tors. eta vs tors. theta energy: -63.860 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -913.310848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.310848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.110848 (E_RNA) where: Base-Base interactions energy: -525.593 where: short stacking energy: -214.404 Base-Backbone interact. energy: -1.555 local terms energy: -252.962372 where: bonds (distance) C4'-P energy: -50.071 bonds (distance) P-C4' energy: -50.594 flat angles C4'-P-C4' energy: -55.751 flat angles P-C4'-P energy: -42.726 tors. eta vs tors. theta energy: -53.821 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -906.306446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.306446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.506446 (E_RNA) where: Base-Base interactions energy: -513.058 where: short stacking energy: -214.000 Base-Backbone interact. energy: -0.093 local terms energy: -256.354956 where: bonds (distance) C4'-P energy: -53.595 bonds (distance) P-C4' energy: -52.178 flat angles C4'-P-C4' energy: -55.645 flat angles P-C4'-P energy: -32.841 tors. eta vs tors. theta energy: -62.096 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -873.674669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.674669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.474669 (E_RNA) where: Base-Base interactions energy: -504.405 where: short stacking energy: -209.487 Base-Backbone interact. energy: 0.046 local terms energy: -236.115816 where: bonds (distance) C4'-P energy: -45.608 bonds (distance) P-C4' energy: -46.346 flat angles C4'-P-C4' energy: -57.820 flat angles P-C4'-P energy: -28.030 tors. eta vs tors. theta energy: -58.311 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -823.963903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.963903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.963903 (E_RNA) where: Base-Base interactions energy: -445.702 where: short stacking energy: -203.812 Base-Backbone interact. energy: -0.513 local terms energy: -242.748814 where: bonds (distance) C4'-P energy: -44.408 bonds (distance) P-C4' energy: -56.633 flat angles C4'-P-C4' energy: -56.576 flat angles P-C4'-P energy: -37.966 tors. eta vs tors. theta energy: -47.165 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -756.363372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.363372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.963372 (E_RNA) where: Base-Base interactions energy: -407.300 where: short stacking energy: -172.321 Base-Backbone interact. energy: -1.159 local terms energy: -216.505035 where: bonds (distance) C4'-P energy: -54.948 bonds (distance) P-C4' energy: -43.083 flat angles C4'-P-C4' energy: -51.859 flat angles P-C4'-P energy: -25.762 tors. eta vs tors. theta energy: -40.853 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -793.537978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.537978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.537978 (E_RNA) where: Base-Base interactions energy: -433.322 where: short stacking energy: -181.159 Base-Backbone interact. energy: -0.919 local terms energy: -224.296440 where: bonds (distance) C4'-P energy: -51.505 bonds (distance) P-C4' energy: -58.205 flat angles C4'-P-C4' energy: -52.863 flat angles P-C4'-P energy: -23.663 tors. eta vs tors. theta energy: -38.060 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -748.999985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.999985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.999985 (E_RNA) where: Base-Base interactions energy: -394.846 where: short stacking energy: -168.258 Base-Backbone interact. energy: -1.228 local terms energy: -217.925965 where: bonds (distance) C4'-P energy: -49.009 bonds (distance) P-C4' energy: -43.876 flat angles C4'-P-C4' energy: -53.243 flat angles P-C4'-P energy: -32.182 tors. eta vs tors. theta energy: -39.616 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -1052.958452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.958452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.558452 (E_RNA) where: Base-Base interactions energy: -629.344 where: short stacking energy: -268.502 Base-Backbone interact. energy: -0.935 local terms energy: -291.278581 where: bonds (distance) C4'-P energy: -58.444 bonds (distance) P-C4' energy: -56.509 flat angles C4'-P-C4' energy: -60.178 flat angles P-C4'-P energy: -42.527 tors. eta vs tors. theta energy: -73.621 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -1016.419767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.419767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.419767 (E_RNA) where: Base-Base interactions energy: -586.869 where: short stacking energy: -252.842 Base-Backbone interact. energy: 0.373 local terms energy: -294.923742 where: bonds (distance) C4'-P energy: -63.871 bonds (distance) P-C4' energy: -59.208 flat angles C4'-P-C4' energy: -63.152 flat angles P-C4'-P energy: -38.004 tors. eta vs tors. theta energy: -70.688 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -985.332917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.332917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.532917 (E_RNA) where: Base-Base interactions energy: -582.697 where: short stacking energy: -265.154 Base-Backbone interact. energy: -1.090 local terms energy: -264.745696 where: bonds (distance) C4'-P energy: -45.271 bonds (distance) P-C4' energy: -47.999 flat angles C4'-P-C4' energy: -63.781 flat angles P-C4'-P energy: -37.091 tors. eta vs tors. theta energy: -70.604 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -958.758589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.758589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.358589 (E_RNA) where: Base-Base interactions energy: -543.140 where: short stacking energy: -235.168 Base-Backbone interact. energy: 0.367 local terms energy: -284.585269 where: bonds (distance) C4'-P energy: -56.595 bonds (distance) P-C4' energy: -63.839 flat angles C4'-P-C4' energy: -59.643 flat angles P-C4'-P energy: -41.620 tors. eta vs tors. theta energy: -62.888 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -908.736464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.736464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.536464 (E_RNA) where: Base-Base interactions energy: -505.067 where: short stacking energy: -208.331 Base-Backbone interact. energy: -1.332 local terms energy: -269.137538 where: bonds (distance) C4'-P energy: -50.093 bonds (distance) P-C4' energy: -65.891 flat angles C4'-P-C4' energy: -50.316 flat angles P-C4'-P energy: -36.550 tors. eta vs tors. theta energy: -66.287 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -833.302493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.302493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.302493 (E_RNA) where: Base-Base interactions energy: -450.960 where: short stacking energy: -209.391 Base-Backbone interact. energy: -0.617 local terms energy: -246.724541 where: bonds (distance) C4'-P energy: -45.962 bonds (distance) P-C4' energy: -50.762 flat angles C4'-P-C4' energy: -58.568 flat angles P-C4'-P energy: -33.239 tors. eta vs tors. theta energy: -58.194 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -841.649647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.649647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.649647 (E_RNA) where: Base-Base interactions energy: -474.078 where: short stacking energy: -206.775 Base-Backbone interact. energy: -0.285 local terms energy: -232.286601 where: bonds (distance) C4'-P energy: -52.091 bonds (distance) P-C4' energy: -40.061 flat angles C4'-P-C4' energy: -52.445 flat angles P-C4'-P energy: -32.330 tors. eta vs tors. theta energy: -55.359 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -824.144236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.144236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.744236 (E_RNA) where: Base-Base interactions energy: -460.862 where: short stacking energy: -210.918 Base-Backbone interact. energy: -0.426 local terms energy: -231.456229 where: bonds (distance) C4'-P energy: -37.359 bonds (distance) P-C4' energy: -56.367 flat angles C4'-P-C4' energy: -60.370 flat angles P-C4'-P energy: -29.961 tors. eta vs tors. theta energy: -47.399 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -766.416488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.416488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.816488 (E_RNA) where: Base-Base interactions energy: -420.635 where: short stacking energy: -169.789 Base-Backbone interact. energy: -0.973 local terms energy: -215.208848 where: bonds (distance) C4'-P energy: -46.855 bonds (distance) P-C4' energy: -45.804 flat angles C4'-P-C4' energy: -49.865 flat angles P-C4'-P energy: -32.548 tors. eta vs tors. theta energy: -40.138 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -735.930348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.930348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.130348 (E_RNA) where: Base-Base interactions energy: -402.663 where: short stacking energy: -169.531 Base-Backbone interact. energy: 1.123 local terms energy: -206.590586 where: bonds (distance) C4'-P energy: -42.848 bonds (distance) P-C4' energy: -53.897 flat angles C4'-P-C4' energy: -47.635 flat angles P-C4'-P energy: -27.404 tors. eta vs tors. theta energy: -34.807 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -1051.812632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.812632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.612632 (E_RNA) where: Base-Base interactions energy: -635.492 where: short stacking energy: -271.687 Base-Backbone interact. energy: -0.340 local terms energy: -282.780482 where: bonds (distance) C4'-P energy: -47.643 bonds (distance) P-C4' energy: -51.371 flat angles C4'-P-C4' energy: -66.391 flat angles P-C4'-P energy: -44.729 tors. eta vs tors. theta energy: -72.646 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -1003.016440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.016440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.016440 (E_RNA) where: Base-Base interactions energy: -577.427 where: short stacking energy: -255.861 Base-Backbone interact. energy: -1.354 local terms energy: -289.235468 where: bonds (distance) C4'-P energy: -54.889 bonds (distance) P-C4' energy: -54.077 flat angles C4'-P-C4' energy: -58.265 flat angles P-C4'-P energy: -37.729 tors. eta vs tors. theta energy: -84.275 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -989.594768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.594768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.594768 (E_RNA) where: Base-Base interactions energy: -580.511 where: short stacking energy: -258.998 Base-Backbone interact. energy: 2.843 local terms energy: -276.927159 where: bonds (distance) C4'-P energy: -47.746 bonds (distance) P-C4' energy: -57.695 flat angles C4'-P-C4' energy: -55.206 flat angles P-C4'-P energy: -45.207 tors. eta vs tors. theta energy: -71.073 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -947.609432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.609432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.809432 (E_RNA) where: Base-Base interactions energy: -532.481 where: short stacking energy: -250.372 Base-Backbone interact. energy: -0.523 local terms energy: -277.805911 where: bonds (distance) C4'-P energy: -51.018 bonds (distance) P-C4' energy: -51.490 flat angles C4'-P-C4' energy: -59.988 flat angles P-C4'-P energy: -42.809 tors. eta vs tors. theta energy: -72.501 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -893.054312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.054312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.654312 (E_RNA) where: Base-Base interactions energy: -501.829 where: short stacking energy: -231.547 Base-Backbone interact. energy: 0.020 local terms energy: -259.844971 where: bonds (distance) C4'-P energy: -43.277 bonds (distance) P-C4' energy: -54.353 flat angles C4'-P-C4' energy: -60.554 flat angles P-C4'-P energy: -33.169 tors. eta vs tors. theta energy: -68.492 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -886.355036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.355036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.555036 (E_RNA) where: Base-Base interactions energy: -506.639 where: short stacking energy: -225.038 Base-Backbone interact. energy: -0.651 local terms energy: -242.265044 where: bonds (distance) C4'-P energy: -38.362 bonds (distance) P-C4' energy: -51.378 flat angles C4'-P-C4' energy: -59.599 flat angles P-C4'-P energy: -33.268 tors. eta vs tors. theta energy: -59.660 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -832.881214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.881214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.081214 (E_RNA) where: Base-Base interactions energy: -453.612 where: short stacking energy: -195.996 Base-Backbone interact. energy: -0.928 local terms energy: -241.541680 where: bonds (distance) C4'-P energy: -49.371 bonds (distance) P-C4' energy: -53.669 flat angles C4'-P-C4' energy: -62.638 flat angles P-C4'-P energy: -29.426 tors. eta vs tors. theta energy: -46.437 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -808.546075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.546075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.546075 (E_RNA) where: Base-Base interactions energy: -467.526 where: short stacking energy: -202.385 Base-Backbone interact. energy: 3.240 local terms energy: -209.260422 where: bonds (distance) C4'-P energy: -51.843 bonds (distance) P-C4' energy: -37.284 flat angles C4'-P-C4' energy: -44.670 flat angles P-C4'-P energy: -25.080 tors. eta vs tors. theta energy: -50.384 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -774.616823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.616823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.216823 (E_RNA) where: Base-Base interactions energy: -435.644 where: short stacking energy: -179.325 Base-Backbone interact. energy: 0.772 local terms energy: -208.344793 where: bonds (distance) C4'-P energy: -26.351 bonds (distance) P-C4' energy: -50.665 flat angles C4'-P-C4' energy: -53.325 flat angles P-C4'-P energy: -37.375 tors. eta vs tors. theta energy: -40.630 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -741.898994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.898994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.098994 (E_RNA) where: Base-Base interactions energy: -398.420 where: short stacking energy: -173.170 Base-Backbone interact. energy: -0.242 local terms energy: -215.436511 where: bonds (distance) C4'-P energy: -34.016 bonds (distance) P-C4' energy: -51.679 flat angles C4'-P-C4' energy: -48.069 flat angles P-C4'-P energy: -31.451 tors. eta vs tors. theta energy: -50.222 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -1066.284371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.284371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.284371 (E_RNA) where: Base-Base interactions energy: -627.906 where: short stacking energy: -272.283 Base-Backbone interact. energy: 0.520 local terms energy: -303.898330 where: bonds (distance) C4'-P energy: -61.101 bonds (distance) P-C4' energy: -65.658 flat angles C4'-P-C4' energy: -57.926 flat angles P-C4'-P energy: -40.328 tors. eta vs tors. theta energy: -78.885 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -994.033881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.033881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.833881 (E_RNA) where: Base-Base interactions energy: -585.802 where: short stacking energy: -247.870 Base-Backbone interact. energy: 0.931 local terms energy: -275.962858 where: bonds (distance) C4'-P energy: -51.684 bonds (distance) P-C4' energy: -54.371 flat angles C4'-P-C4' energy: -56.122 flat angles P-C4'-P energy: -34.999 tors. eta vs tors. theta energy: -78.786 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -986.273146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.273146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.473146 (E_RNA) where: Base-Base interactions energy: -566.187 where: short stacking energy: -246.044 Base-Backbone interact. energy: -0.945 local terms energy: -282.340967 where: bonds (distance) C4'-P energy: -48.234 bonds (distance) P-C4' energy: -51.499 flat angles C4'-P-C4' energy: -68.828 flat angles P-C4'-P energy: -38.245 tors. eta vs tors. theta energy: -75.536 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -949.685152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.685152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.485152 (E_RNA) where: Base-Base interactions energy: -541.219 where: short stacking energy: -218.356 Base-Backbone interact. energy: -0.324 local terms energy: -274.942777 where: bonds (distance) C4'-P energy: -53.671 bonds (distance) P-C4' energy: -57.619 flat angles C4'-P-C4' energy: -58.264 flat angles P-C4'-P energy: -49.621 tors. eta vs tors. theta energy: -55.768 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -888.200111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.200111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.200111 (E_RNA) where: Base-Base interactions energy: -482.783 where: short stacking energy: -207.569 Base-Backbone interact. energy: 0.058 local terms energy: -270.474662 where: bonds (distance) C4'-P energy: -52.908 bonds (distance) P-C4' energy: -51.695 flat angles C4'-P-C4' energy: -63.374 flat angles P-C4'-P energy: -39.470 tors. eta vs tors. theta energy: -63.027 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -851.180399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.180399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.380399 (E_RNA) where: Base-Base interactions energy: -486.989 where: short stacking energy: -198.653 Base-Backbone interact. energy: -1.350 local terms energy: -226.041343 where: bonds (distance) C4'-P energy: -48.244 bonds (distance) P-C4' energy: -53.948 flat angles C4'-P-C4' energy: -53.985 flat angles P-C4'-P energy: -29.158 tors. eta vs tors. theta energy: -40.706 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -843.990662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.990662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.790662 (E_RNA) where: Base-Base interactions energy: -469.150 where: short stacking energy: -208.832 Base-Backbone interact. energy: -0.325 local terms energy: -241.315400 where: bonds (distance) C4'-P energy: -55.353 bonds (distance) P-C4' energy: -46.976 flat angles C4'-P-C4' energy: -48.775 flat angles P-C4'-P energy: -25.256 tors. eta vs tors. theta energy: -64.955 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -811.468650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.468650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.868650 (E_RNA) where: Base-Base interactions energy: -445.147 where: short stacking energy: -189.777 Base-Backbone interact. energy: -0.889 local terms energy: -235.832006 where: bonds (distance) C4'-P energy: -53.968 bonds (distance) P-C4' energy: -48.299 flat angles C4'-P-C4' energy: -52.031 flat angles P-C4'-P energy: -38.401 tors. eta vs tors. theta energy: -43.133 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -807.604649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.604649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.804649 (E_RNA) where: Base-Base interactions energy: -448.073 where: short stacking energy: -196.967 Base-Backbone interact. energy: -2.982 local terms energy: -219.749267 where: bonds (distance) C4'-P energy: -32.249 bonds (distance) P-C4' energy: -50.202 flat angles C4'-P-C4' energy: -49.214 flat angles P-C4'-P energy: -29.017 tors. eta vs tors. theta energy: -59.068 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -750.373362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.373362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.373362 (E_RNA) where: Base-Base interactions energy: -415.708 where: short stacking energy: -181.871 Base-Backbone interact. energy: 1.111 local terms energy: -200.776751 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.871 flat angles C4'-P-C4' energy: -46.861 flat angles P-C4'-P energy: -32.004 tors. eta vs tors. theta energy: -41.235 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -1065.732249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.732249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.532249 (E_RNA) where: Base-Base interactions energy: -653.640 where: short stacking energy: -264.957 Base-Backbone interact. energy: -0.854 local terms energy: -278.037844 where: bonds (distance) C4'-P energy: -50.399 bonds (distance) P-C4' energy: -55.213 flat angles C4'-P-C4' energy: -63.914 flat angles P-C4'-P energy: -35.960 tors. eta vs tors. theta energy: -72.552 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -1016.160996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.160996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.760996 (E_RNA) where: Base-Base interactions energy: -609.122 where: short stacking energy: -262.325 Base-Backbone interact. energy: -1.231 local terms energy: -274.407966 where: bonds (distance) C4'-P energy: -52.169 bonds (distance) P-C4' energy: -50.748 flat angles C4'-P-C4' energy: -62.590 flat angles P-C4'-P energy: -35.063 tors. eta vs tors. theta energy: -73.838 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -992.207940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.207940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.207940 (E_RNA) where: Base-Base interactions energy: -586.528 where: short stacking energy: -247.007 Base-Backbone interact. energy: -1.600 local terms energy: -269.080121 where: bonds (distance) C4'-P energy: -49.251 bonds (distance) P-C4' energy: -60.416 flat angles C4'-P-C4' energy: -66.803 flat angles P-C4'-P energy: -29.354 tors. eta vs tors. theta energy: -63.256 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -949.713744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.713744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.713744 (E_RNA) where: Base-Base interactions energy: -553.489 where: short stacking energy: -225.260 Base-Backbone interact. energy: -0.704 local terms energy: -260.520930 where: bonds (distance) C4'-P energy: -45.583 bonds (distance) P-C4' energy: -55.955 flat angles C4'-P-C4' energy: -54.381 flat angles P-C4'-P energy: -43.199 tors. eta vs tors. theta energy: -61.403 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -872.265753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.265753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.265753 (E_RNA) where: Base-Base interactions energy: -499.415 where: short stacking energy: -203.527 Base-Backbone interact. energy: -0.906 local terms energy: -236.944594 where: bonds (distance) C4'-P energy: -38.457 bonds (distance) P-C4' energy: -43.658 flat angles C4'-P-C4' energy: -63.473 flat angles P-C4'-P energy: -43.335 tors. eta vs tors. theta energy: -48.022 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -851.472438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.472438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.472438 (E_RNA) where: Base-Base interactions energy: -490.871 where: short stacking energy: -217.019 Base-Backbone interact. energy: 0.160 local terms energy: -225.761630 where: bonds (distance) C4'-P energy: -38.036 bonds (distance) P-C4' energy: -57.416 flat angles C4'-P-C4' energy: -50.054 flat angles P-C4'-P energy: -30.609 tors. eta vs tors. theta energy: -49.647 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -847.830348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.830348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.430348 (E_RNA) where: Base-Base interactions energy: -474.543 where: short stacking energy: -207.341 Base-Backbone interact. energy: -0.729 local terms energy: -241.158327 where: bonds (distance) C4'-P energy: -47.946 bonds (distance) P-C4' energy: -45.095 flat angles C4'-P-C4' energy: -51.083 flat angles P-C4'-P energy: -39.941 tors. eta vs tors. theta energy: -57.094 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -783.659264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.659264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.459264 (E_RNA) where: Base-Base interactions energy: -425.737 where: short stacking energy: -190.809 Base-Backbone interact. energy: 2.574 local terms energy: -227.296480 where: bonds (distance) C4'-P energy: -44.442 bonds (distance) P-C4' energy: -43.117 flat angles C4'-P-C4' energy: -58.562 flat angles P-C4'-P energy: -26.329 tors. eta vs tors. theta energy: -54.847 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -781.801937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.801937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.601937 (E_RNA) where: Base-Base interactions energy: -450.286 where: short stacking energy: -192.936 Base-Backbone interact. energy: -1.469 local terms energy: -196.846446 where: bonds (distance) C4'-P energy: -37.619 bonds (distance) P-C4' energy: -38.211 flat angles C4'-P-C4' energy: -46.891 flat angles P-C4'-P energy: -34.577 tors. eta vs tors. theta energy: -39.548 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -753.061432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.061432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.861432 (E_RNA) where: Base-Base interactions energy: -422.140 where: short stacking energy: -167.345 Base-Backbone interact. energy: -0.594 local terms energy: -197.128248 where: bonds (distance) C4'-P energy: -44.473 bonds (distance) P-C4' energy: -50.507 flat angles C4'-P-C4' energy: -42.035 flat angles P-C4'-P energy: -21.746 tors. eta vs tors. theta energy: -38.367 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -1056.664914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.664914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.464914 (E_RNA) where: Base-Base interactions energy: -637.654 where: short stacking energy: -269.172 Base-Backbone interact. energy: -0.330 local terms energy: -285.481600 where: bonds (distance) C4'-P energy: -51.121 bonds (distance) P-C4' energy: -57.186 flat angles C4'-P-C4' energy: -64.307 flat angles P-C4'-P energy: -39.364 tors. eta vs tors. theta energy: -73.504 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -1020.462017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.462017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.662017 (E_RNA) where: Base-Base interactions energy: -602.307 where: short stacking energy: -251.838 Base-Backbone interact. energy: 2.954 local terms energy: -284.309312 where: bonds (distance) C4'-P energy: -58.646 bonds (distance) P-C4' energy: -58.228 flat angles C4'-P-C4' energy: -54.771 flat angles P-C4'-P energy: -43.177 tors. eta vs tors. theta energy: -69.487 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -988.655732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.655732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.455732 (E_RNA) where: Base-Base interactions energy: -582.029 where: short stacking energy: -258.810 Base-Backbone interact. energy: 0.250 local terms energy: -273.676351 where: bonds (distance) C4'-P energy: -50.009 bonds (distance) P-C4' energy: -49.111 flat angles C4'-P-C4' energy: -61.274 flat angles P-C4'-P energy: -45.040 tors. eta vs tors. theta energy: -68.243 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -934.891723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.891723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.891723 (E_RNA) where: Base-Base interactions energy: -538.541 where: short stacking energy: -237.752 Base-Backbone interact. energy: -1.259 local terms energy: -260.091669 where: bonds (distance) C4'-P energy: -52.629 bonds (distance) P-C4' energy: -52.586 flat angles C4'-P-C4' energy: -52.952 flat angles P-C4'-P energy: -38.217 tors. eta vs tors. theta energy: -63.708 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -915.957450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.957450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.757450 (E_RNA) where: Base-Base interactions energy: -523.779 where: short stacking energy: -219.303 Base-Backbone interact. energy: 0.379 local terms energy: -259.358347 where: bonds (distance) C4'-P energy: -54.422 bonds (distance) P-C4' energy: -55.104 flat angles C4'-P-C4' energy: -58.872 flat angles P-C4'-P energy: -32.857 tors. eta vs tors. theta energy: -58.103 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -859.068089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.068089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.068089 (E_RNA) where: Base-Base interactions energy: -486.397 where: short stacking energy: -198.062 Base-Backbone interact. energy: -0.067 local terms energy: -237.603214 where: bonds (distance) C4'-P energy: -43.364 bonds (distance) P-C4' energy: -49.336 flat angles C4'-P-C4' energy: -51.154 flat angles P-C4'-P energy: -39.752 tors. eta vs tors. theta energy: -53.998 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -849.734714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.734714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.734714 (E_RNA) where: Base-Base interactions energy: -473.418 where: short stacking energy: -205.323 Base-Backbone interact. energy: -0.447 local terms energy: -249.869510 where: bonds (distance) C4'-P energy: -49.661 bonds (distance) P-C4' energy: -54.044 flat angles C4'-P-C4' energy: -58.947 flat angles P-C4'-P energy: -28.462 tors. eta vs tors. theta energy: -58.754 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -807.099457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.099457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.699457 (E_RNA) where: Base-Base interactions energy: -463.471 where: short stacking energy: -177.939 Base-Backbone interact. energy: 1.101 local terms energy: -222.329724 where: bonds (distance) C4'-P energy: -38.579 bonds (distance) P-C4' energy: -53.987 flat angles C4'-P-C4' energy: -49.707 flat angles P-C4'-P energy: -39.108 tors. eta vs tors. theta energy: -40.948 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: 9, replica: 9 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -743.276627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.276627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.276627 (E_RNA) where: Base-Base interactions energy: -420.663 where: short stacking energy: -178.370 Base-Backbone interact. energy: 0.639 local terms energy: -188.252162 where: bonds (distance) C4'-P energy: -40.106 bonds (distance) P-C4' energy: -42.736 flat angles C4'-P-C4' energy: -39.082 flat angles P-C4'-P energy: -26.732 tors. eta vs tors. theta energy: -39.596 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -755.359872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.359872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.759872 (E_RNA) where: Base-Base interactions energy: -420.737 where: short stacking energy: -169.687 Base-Backbone interact. energy: -0.880 local terms energy: -204.142687 where: bonds (distance) C4'-P energy: -50.136 bonds (distance) P-C4' energy: -39.370 flat angles C4'-P-C4' energy: -41.342 flat angles P-C4'-P energy: -26.718 tors. eta vs tors. theta energy: -46.578 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -1036.273950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.273950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.273950 (E_RNA) where: Base-Base interactions energy: -603.476 where: short stacking energy: -274.804 Base-Backbone interact. energy: -0.449 local terms energy: -297.348772 where: bonds (distance) C4'-P energy: -59.183 bonds (distance) P-C4' energy: -54.667 flat angles C4'-P-C4' energy: -58.536 flat angles P-C4'-P energy: -47.507 tors. eta vs tors. theta energy: -77.455 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -1035.290287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.290287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.090287 (E_RNA) where: Base-Base interactions energy: -614.148 where: short stacking energy: -255.894 Base-Backbone interact. energy: 0.684 local terms energy: -288.625982 where: bonds (distance) C4'-P energy: -55.851 bonds (distance) P-C4' energy: -62.545 flat angles C4'-P-C4' energy: -60.285 flat angles P-C4'-P energy: -34.467 tors. eta vs tors. theta energy: -75.478 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -983.622575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.622575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.822575 (E_RNA) where: Base-Base interactions energy: -574.776 where: short stacking energy: -225.462 Base-Backbone interact. energy: 0.016 local terms energy: -272.062513 where: bonds (distance) C4'-P energy: -46.532 bonds (distance) P-C4' energy: -53.223 flat angles C4'-P-C4' energy: -53.391 flat angles P-C4'-P energy: -45.615 tors. eta vs tors. theta energy: -73.302 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -950.323072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.323072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.523072 (E_RNA) where: Base-Base interactions energy: -534.712 where: short stacking energy: -234.218 Base-Backbone interact. energy: -0.864 local terms energy: -277.946984 where: bonds (distance) C4'-P energy: -57.059 bonds (distance) P-C4' energy: -51.948 flat angles C4'-P-C4' energy: -57.959 flat angles P-C4'-P energy: -41.558 tors. eta vs tors. theta energy: -69.423 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -900.138261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.138261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.738261 (E_RNA) where: Base-Base interactions energy: -522.440 where: short stacking energy: -236.539 Base-Backbone interact. energy: -0.944 local terms energy: -245.354391 where: bonds (distance) C4'-P energy: -44.901 bonds (distance) P-C4' energy: -45.099 flat angles C4'-P-C4' energy: -52.699 flat angles P-C4'-P energy: -38.220 tors. eta vs tors. theta energy: -64.434 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -855.843455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.843455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.443455 (E_RNA) where: Base-Base interactions energy: -474.407 where: short stacking energy: -198.248 Base-Backbone interact. energy: -1.753 local terms energy: -248.284208 where: bonds (distance) C4'-P energy: -45.186 bonds (distance) P-C4' energy: -58.446 flat angles C4'-P-C4' energy: -56.558 flat angles P-C4'-P energy: -40.468 tors. eta vs tors. theta energy: -47.626 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -816.616162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.616162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.616162 (E_RNA) where: Base-Base interactions energy: -463.235 where: short stacking energy: -195.848 Base-Backbone interact. energy: -1.652 local terms energy: -225.729515 where: bonds (distance) C4'-P energy: -45.582 bonds (distance) P-C4' energy: -45.236 flat angles C4'-P-C4' energy: -51.576 flat angles P-C4'-P energy: -33.383 tors. eta vs tors. theta energy: -49.952 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -838.283839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.283839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.483839 (E_RNA) where: Base-Base interactions energy: -491.823 where: short stacking energy: -215.398 Base-Backbone interact. energy: -1.195 local terms energy: -217.465756 where: bonds (distance) C4'-P energy: -34.994 bonds (distance) P-C4' energy: -45.161 flat angles C4'-P-C4' energy: -47.565 flat angles P-C4'-P energy: -25.337 tors. eta vs tors. theta energy: -64.408 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -744.441529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.441529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.641529 (E_RNA) where: Base-Base interactions energy: -413.582 where: short stacking energy: -176.266 Base-Backbone interact. energy: -0.426 local terms energy: -193.633486 where: bonds (distance) C4'-P energy: -51.274 bonds (distance) P-C4' energy: -32.787 flat angles C4'-P-C4' energy: -31.065 flat angles P-C4'-P energy: -34.625 tors. eta vs tors. theta energy: -43.883 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -715.788350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.788350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.988350 (E_RNA) where: Base-Base interactions energy: -390.453 where: short stacking energy: -168.733 Base-Backbone interact. energy: -1.217 local terms energy: -187.317803 where: bonds (distance) C4'-P energy: -50.297 bonds (distance) P-C4' energy: -36.932 flat angles C4'-P-C4' energy: -44.855 flat angles P-C4'-P energy: -11.853 tors. eta vs tors. theta energy: -43.381 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -1044.584088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.584088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.784088 (E_RNA) where: Base-Base interactions energy: -599.229 where: short stacking energy: -261.882 Base-Backbone interact. energy: -1.727 local terms energy: -306.828372 where: bonds (distance) C4'-P energy: -60.108 bonds (distance) P-C4' energy: -64.009 flat angles C4'-P-C4' energy: -62.463 flat angles P-C4'-P energy: -41.679 tors. eta vs tors. theta energy: -78.569 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -1025.130236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.130236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.330236 (E_RNA) where: Base-Base interactions energy: -587.533 where: short stacking energy: -244.839 Base-Backbone interact. energy: -0.892 local terms energy: -299.905142 where: bonds (distance) C4'-P energy: -53.196 bonds (distance) P-C4' energy: -65.343 flat angles C4'-P-C4' energy: -64.937 flat angles P-C4'-P energy: -41.889 tors. eta vs tors. theta energy: -74.540 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -1015.214705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.214705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.214705 (E_RNA) where: Base-Base interactions energy: -608.541 where: short stacking energy: -247.157 Base-Backbone interact. energy: -0.310 local terms energy: -271.364129 where: bonds (distance) C4'-P energy: -52.156 bonds (distance) P-C4' energy: -49.137 flat angles C4'-P-C4' energy: -59.695 flat angles P-C4'-P energy: -41.087 tors. eta vs tors. theta energy: -69.290 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -953.641328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.641328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.841328 (E_RNA) where: Base-Base interactions energy: -550.692 where: short stacking energy: -251.902 Base-Backbone interact. energy: -0.264 local terms energy: -265.886095 where: bonds (distance) C4'-P energy: -44.748 bonds (distance) P-C4' energy: -51.120 flat angles C4'-P-C4' energy: -61.555 flat angles P-C4'-P energy: -35.385 tors. eta vs tors. theta energy: -73.078 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -882.897180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.897180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.897180 (E_RNA) where: Base-Base interactions energy: -488.456 where: short stacking energy: -216.697 Base-Backbone interact. energy: -0.384 local terms energy: -259.056513 where: bonds (distance) C4'-P energy: -50.305 bonds (distance) P-C4' energy: -53.740 flat angles C4'-P-C4' energy: -59.765 flat angles P-C4'-P energy: -33.215 tors. eta vs tors. theta energy: -62.032 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -890.638250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.638250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.438250 (E_RNA) where: Base-Base interactions energy: -515.184 where: short stacking energy: -212.023 Base-Backbone interact. energy: 1.447 local terms energy: -243.701379 where: bonds (distance) C4'-P energy: -35.805 bonds (distance) P-C4' energy: -58.845 flat angles C4'-P-C4' energy: -60.313 flat angles P-C4'-P energy: -35.554 tors. eta vs tors. theta energy: -53.185 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -857.110673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.110673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.510673 (E_RNA) where: Base-Base interactions energy: -514.740 where: short stacking energy: -215.091 Base-Backbone interact. energy: -1.083 local terms energy: -211.687608 where: bonds (distance) C4'-P energy: -37.284 bonds (distance) P-C4' energy: -46.684 flat angles C4'-P-C4' energy: -41.278 flat angles P-C4'-P energy: -21.589 tors. eta vs tors. theta energy: -64.853 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -841.684529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.684529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.484529 (E_RNA) where: Base-Base interactions energy: -474.684 where: short stacking energy: -202.894 Base-Backbone interact. energy: 1.671 local terms energy: -235.471186 where: bonds (distance) C4'-P energy: -53.754 bonds (distance) P-C4' energy: -43.679 flat angles C4'-P-C4' energy: -51.697 flat angles P-C4'-P energy: -27.612 tors. eta vs tors. theta energy: -58.729 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -776.671395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.671395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.471395 (E_RNA) where: Base-Base interactions energy: -449.953 where: short stacking energy: -182.980 Base-Backbone interact. energy: -0.288 local terms energy: -193.229658 where: bonds (distance) C4'-P energy: -27.015 bonds (distance) P-C4' energy: -37.805 flat angles C4'-P-C4' energy: -46.394 flat angles P-C4'-P energy: -32.881 tors. eta vs tors. theta energy: -49.135 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -721.260765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.260765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.460765 (E_RNA) where: Base-Base interactions energy: -392.456 where: short stacking energy: -154.514 Base-Backbone interact. energy: 9.392 local terms energy: -201.397015 where: bonds (distance) C4'-P energy: -48.779 bonds (distance) P-C4' energy: -42.010 flat angles C4'-P-C4' energy: -44.820 flat angles P-C4'-P energy: -27.306 tors. eta vs tors. theta energy: -38.482 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -1042.898938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.898938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.098938 (E_RNA) where: Base-Base interactions energy: -630.529 where: short stacking energy: -259.817 Base-Backbone interact. energy: -1.251 local terms energy: -274.319203 where: bonds (distance) C4'-P energy: -51.826 bonds (distance) P-C4' energy: -47.191 flat angles C4'-P-C4' energy: -56.760 flat angles P-C4'-P energy: -46.522 tors. eta vs tors. theta energy: -72.021 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -1004.884765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.884765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.884765 (E_RNA) where: Base-Base interactions energy: -582.171 where: short stacking energy: -268.935 Base-Backbone interact. energy: 1.568 local terms energy: -289.282530 where: bonds (distance) C4'-P energy: -54.879 bonds (distance) P-C4' energy: -53.221 flat angles C4'-P-C4' energy: -62.728 flat angles P-C4'-P energy: -38.714 tors. eta vs tors. theta energy: -79.741 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -1033.449690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.449690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.249690 (E_RNA) where: Base-Base interactions energy: -619.157 where: short stacking energy: -244.503 Base-Backbone interact. energy: -3.257 local terms energy: -277.835001 where: bonds (distance) C4'-P energy: -53.646 bonds (distance) P-C4' energy: -45.058 flat angles C4'-P-C4' energy: -62.452 flat angles P-C4'-P energy: -42.576 tors. eta vs tors. theta energy: -74.103 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -958.322078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.322078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.122078 (E_RNA) where: Base-Base interactions energy: -546.111 where: short stacking energy: -241.121 Base-Backbone interact. energy: 0.231 local terms energy: -279.241540 where: bonds (distance) C4'-P energy: -46.545 bonds (distance) P-C4' energy: -60.062 flat angles C4'-P-C4' energy: -56.428 flat angles P-C4'-P energy: -46.633 tors. eta vs tors. theta energy: -69.573 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -905.334338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.334338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.134338 (E_RNA) where: Base-Base interactions energy: -527.471 where: short stacking energy: -219.492 Base-Backbone interact. energy: 3.124 local terms energy: -247.786398 where: bonds (distance) C4'-P energy: -55.789 bonds (distance) P-C4' energy: -45.881 flat angles C4'-P-C4' energy: -57.484 flat angles P-C4'-P energy: -29.224 tors. eta vs tors. theta energy: -59.408 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -883.219818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.219818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.419818 (E_RNA) where: Base-Base interactions energy: -507.044 where: short stacking energy: -217.304 Base-Backbone interact. energy: -0.020 local terms energy: -239.355699 where: bonds (distance) C4'-P energy: -49.022 bonds (distance) P-C4' energy: -51.772 flat angles C4'-P-C4' energy: -61.962 flat angles P-C4'-P energy: -24.526 tors. eta vs tors. theta energy: -52.074 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -859.446880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.446880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.646880 (E_RNA) where: Base-Base interactions energy: -509.794 where: short stacking energy: -196.114 Base-Backbone interact. energy: -3.022 local terms energy: -209.831262 where: bonds (distance) C4'-P energy: -43.586 bonds (distance) P-C4' energy: -32.855 flat angles C4'-P-C4' energy: -49.888 flat angles P-C4'-P energy: -30.058 tors. eta vs tors. theta energy: -53.445 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -802.791757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.791757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.191757 (E_RNA) where: Base-Base interactions energy: -451.107 where: short stacking energy: -180.886 Base-Backbone interact. energy: -1.208 local terms energy: -220.876679 where: bonds (distance) C4'-P energy: -46.670 bonds (distance) P-C4' energy: -50.725 flat angles C4'-P-C4' energy: -47.646 flat angles P-C4'-P energy: -25.691 tors. eta vs tors. theta energy: -50.144 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -742.380934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.380934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.980934 (E_RNA) where: Base-Base interactions energy: -393.769 where: short stacking energy: -160.734 Base-Backbone interact. energy: -0.971 local terms energy: -216.240118 where: bonds (distance) C4'-P energy: -50.582 bonds (distance) P-C4' energy: -47.972 flat angles C4'-P-C4' energy: -51.269 flat angles P-C4'-P energy: -23.147 tors. eta vs tors. theta energy: -43.270 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -734.294105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.294105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.694105 (E_RNA) where: Base-Base interactions energy: -399.295 where: short stacking energy: -172.626 Base-Backbone interact. energy: 0.320 local terms energy: -205.718976 where: bonds (distance) C4'-P energy: -39.894 bonds (distance) P-C4' energy: -53.640 flat angles C4'-P-C4' energy: -62.496 flat angles P-C4'-P energy: -13.415 tors. eta vs tors. theta energy: -36.274 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -1040.638411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.638411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.838411 (E_RNA) where: Base-Base interactions energy: -639.995 where: short stacking energy: -261.253 Base-Backbone interact. energy: 0.935 local terms energy: -264.778546 where: bonds (distance) C4'-P energy: -48.074 bonds (distance) P-C4' energy: -53.985 flat angles C4'-P-C4' energy: -62.833 flat angles P-C4'-P energy: -33.199 tors. eta vs tors. theta energy: -66.687 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -1045.604082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.604082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.604082 (E_RNA) where: Base-Base interactions energy: -622.599 where: short stacking energy: -258.751 Base-Backbone interact. energy: -2.415 local terms energy: -285.590202 where: bonds (distance) C4'-P energy: -52.478 bonds (distance) P-C4' energy: -55.005 flat angles C4'-P-C4' energy: -65.497 flat angles P-C4'-P energy: -39.983 tors. eta vs tors. theta energy: -72.626 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -996.792233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.792233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.992233 (E_RNA) where: Base-Base interactions energy: -576.452 where: short stacking energy: -247.944 Base-Backbone interact. energy: -0.918 local terms energy: -282.622178 where: bonds (distance) C4'-P energy: -52.657 bonds (distance) P-C4' energy: -48.021 flat angles C4'-P-C4' energy: -63.128 flat angles P-C4'-P energy: -37.531 tors. eta vs tors. theta energy: -81.286 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -980.837545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.837545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.037545 (E_RNA) where: Base-Base interactions energy: -582.534 where: short stacking energy: -238.329 Base-Backbone interact. energy: -1.911 local terms energy: -259.592861 where: bonds (distance) C4'-P energy: -43.908 bonds (distance) P-C4' energy: -52.064 flat angles C4'-P-C4' energy: -64.979 flat angles P-C4'-P energy: -32.222 tors. eta vs tors. theta energy: -66.420 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -895.241057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.241057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.041057 (E_RNA) where: Base-Base interactions energy: -507.845 where: short stacking energy: -224.683 Base-Backbone interact. energy: -0.606 local terms energy: -253.589479 where: bonds (distance) C4'-P energy: -52.621 bonds (distance) P-C4' energy: -52.975 flat angles C4'-P-C4' energy: -61.675 flat angles P-C4'-P energy: -33.919 tors. eta vs tors. theta energy: -52.399 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -903.485341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.485341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.685341 (E_RNA) where: Base-Base interactions energy: -513.687 where: short stacking energy: -195.506 Base-Backbone interact. energy: -1.382 local terms energy: -251.615891 where: bonds (distance) C4'-P energy: -47.207 bonds (distance) P-C4' energy: -56.237 flat angles C4'-P-C4' energy: -53.843 flat angles P-C4'-P energy: -29.664 tors. eta vs tors. theta energy: -64.665 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -839.041874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.041874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.841874 (E_RNA) where: Base-Base interactions energy: -472.205 where: short stacking energy: -215.079 Base-Backbone interact. energy: 0.303 local terms energy: -233.939852 where: bonds (distance) C4'-P energy: -47.258 bonds (distance) P-C4' energy: -56.364 flat angles C4'-P-C4' energy: -39.072 flat angles P-C4'-P energy: -28.639 tors. eta vs tors. theta energy: -62.607 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -800.657884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.657884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.057884 (E_RNA) where: Base-Base interactions energy: -467.545 where: short stacking energy: -190.942 Base-Backbone interact. energy: 5.363 local terms energy: -208.875823 where: bonds (distance) C4'-P energy: -45.515 bonds (distance) P-C4' energy: -36.684 flat angles C4'-P-C4' energy: -46.253 flat angles P-C4'-P energy: -37.370 tors. eta vs tors. theta energy: -43.054 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -735.567600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.567600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.367600 (E_RNA) where: Base-Base interactions energy: -385.782 where: short stacking energy: -159.412 Base-Backbone interact. energy: -0.739 local terms energy: -215.846292 where: bonds (distance) C4'-P energy: -52.296 bonds (distance) P-C4' energy: -57.569 flat angles C4'-P-C4' energy: -44.003 flat angles P-C4'-P energy: -34.213 tors. eta vs tors. theta energy: -27.765 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -754.059113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.059113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.059113 (E_RNA) where: Base-Base interactions energy: -416.603 where: short stacking energy: -172.148 Base-Backbone interact. energy: -0.896 local terms energy: -210.560036 where: bonds (distance) C4'-P energy: -45.167 bonds (distance) P-C4' energy: -45.017 flat angles C4'-P-C4' energy: -49.203 flat angles P-C4'-P energy: -28.792 tors. eta vs tors. theta energy: -42.380 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -1052.262218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.262218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.462218 (E_RNA) where: Base-Base interactions energy: -625.974 where: short stacking energy: -278.656 Base-Backbone interact. energy: -1.021 local terms energy: -288.467967 where: bonds (distance) C4'-P energy: -50.764 bonds (distance) P-C4' energy: -53.288 flat angles C4'-P-C4' energy: -62.238 flat angles P-C4'-P energy: -41.858 tors. eta vs tors. theta energy: -80.319 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -1061.219299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.219299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.819299 (E_RNA) where: Base-Base interactions energy: -651.785 where: short stacking energy: -273.247 Base-Backbone interact. energy: -0.465 local terms energy: -277.569251 where: bonds (distance) C4'-P energy: -52.809 bonds (distance) P-C4' energy: -50.238 flat angles C4'-P-C4' energy: -61.383 flat angles P-C4'-P energy: -40.808 tors. eta vs tors. theta energy: -72.332 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -978.019724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.019724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.019724 (E_RNA) where: Base-Base interactions energy: -569.352 where: short stacking energy: -244.445 Base-Backbone interact. energy: 0.685 local terms energy: -274.352413 where: bonds (distance) C4'-P energy: -52.432 bonds (distance) P-C4' energy: -47.423 flat angles C4'-P-C4' energy: -62.018 flat angles P-C4'-P energy: -43.176 tors. eta vs tors. theta energy: -69.304 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -959.870468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.870468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.070468 (E_RNA) where: Base-Base interactions energy: -570.792 where: short stacking energy: -236.050 Base-Backbone interact. energy: 0.310 local terms energy: -252.588102 where: bonds (distance) C4'-P energy: -49.141 bonds (distance) P-C4' energy: -54.133 flat angles C4'-P-C4' energy: -53.035 flat angles P-C4'-P energy: -39.129 tors. eta vs tors. theta energy: -57.151 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -918.373617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.373617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.573617 (E_RNA) where: Base-Base interactions energy: -533.141 where: short stacking energy: -217.753 Base-Backbone interact. energy: -1.412 local terms energy: -247.020271 where: bonds (distance) C4'-P energy: -47.167 bonds (distance) P-C4' energy: -56.641 flat angles C4'-P-C4' energy: -49.009 flat angles P-C4'-P energy: -30.219 tors. eta vs tors. theta energy: -63.985 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -881.926055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.926055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.126055 (E_RNA) where: Base-Base interactions energy: -504.956 where: short stacking energy: -223.761 Base-Backbone interact. energy: 0.954 local terms energy: -241.123807 where: bonds (distance) C4'-P energy: -45.178 bonds (distance) P-C4' energy: -53.926 flat angles C4'-P-C4' energy: -49.679 flat angles P-C4'-P energy: -36.943 tors. eta vs tors. theta energy: -55.398 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -841.621806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.621806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.021806 (E_RNA) where: Base-Base interactions energy: -461.465 where: short stacking energy: -193.176 Base-Backbone interact. energy: 1.663 local terms energy: -252.219989 where: bonds (distance) C4'-P energy: -48.730 bonds (distance) P-C4' energy: -47.300 flat angles C4'-P-C4' energy: -56.324 flat angles P-C4'-P energy: -39.643 tors. eta vs tors. theta energy: -60.223 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -831.166198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.166198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.366198 (E_RNA) where: Base-Base interactions energy: -465.346 where: short stacking energy: -195.283 Base-Backbone interact. energy: -0.311 local terms energy: -237.709092 where: bonds (distance) C4'-P energy: -54.511 bonds (distance) P-C4' energy: -58.723 flat angles C4'-P-C4' energy: -46.826 flat angles P-C4'-P energy: -30.389 tors. eta vs tors. theta energy: -47.260 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -779.583753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.583753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.383753 (E_RNA) where: Base-Base interactions energy: -444.560 where: short stacking energy: -190.446 Base-Backbone interact. energy: 1.133 local terms energy: -202.956511 where: bonds (distance) C4'-P energy: -41.202 bonds (distance) P-C4' energy: -40.291 flat angles C4'-P-C4' energy: -53.336 flat angles P-C4'-P energy: -25.005 tors. eta vs tors. theta energy: -43.122 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -725.999193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.999193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.599193 (E_RNA) where: Base-Base interactions energy: -406.503 where: short stacking energy: -174.209 Base-Backbone interact. energy: -0.417 local terms energy: -187.679589 where: bonds (distance) C4'-P energy: -35.133 bonds (distance) P-C4' energy: -55.021 flat angles C4'-P-C4' energy: -38.586 flat angles P-C4'-P energy: -21.553 tors. eta vs tors. theta energy: -37.387 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -1063.562686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.562686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.562686 (E_RNA) where: Base-Base interactions energy: -637.508 where: short stacking energy: -284.327 Base-Backbone interact. energy: -1.168 local terms energy: -289.887037 where: bonds (distance) C4'-P energy: -54.836 bonds (distance) P-C4' energy: -56.217 flat angles C4'-P-C4' energy: -58.229 flat angles P-C4'-P energy: -42.363 tors. eta vs tors. theta energy: -78.242 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -1044.894913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.894913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.694913 (E_RNA) where: Base-Base interactions energy: -624.292 where: short stacking energy: -256.321 Base-Backbone interact. energy: 0.272 local terms energy: -287.675503 where: bonds (distance) C4'-P energy: -53.165 bonds (distance) P-C4' energy: -53.596 flat angles C4'-P-C4' energy: -64.495 flat angles P-C4'-P energy: -43.389 tors. eta vs tors. theta energy: -73.030 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -973.589008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.589008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.189008 (E_RNA) where: Base-Base interactions energy: -559.604 where: short stacking energy: -239.011 Base-Backbone interact. energy: 0.737 local terms energy: -283.321380 where: bonds (distance) C4'-P energy: -58.142 bonds (distance) P-C4' energy: -60.889 flat angles C4'-P-C4' energy: -61.517 flat angles P-C4'-P energy: -37.240 tors. eta vs tors. theta energy: -65.532 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -978.570653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.570653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.770653 (E_RNA) where: Base-Base interactions energy: -566.396 where: short stacking energy: -233.195 Base-Backbone interact. energy: -0.884 local terms energy: -274.490177 where: bonds (distance) C4'-P energy: -45.592 bonds (distance) P-C4' energy: -62.696 flat angles C4'-P-C4' energy: -61.452 flat angles P-C4'-P energy: -40.570 tors. eta vs tors. theta energy: -64.180 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -951.573138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.573138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.773138 (E_RNA) where: Base-Base interactions energy: -576.080 where: short stacking energy: -233.407 Base-Backbone interact. energy: -1.162 local terms energy: -237.531283 where: bonds (distance) C4'-P energy: -43.934 bonds (distance) P-C4' energy: -40.609 flat angles C4'-P-C4' energy: -49.061 flat angles P-C4'-P energy: -32.315 tors. eta vs tors. theta energy: -71.612 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -865.900600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.900600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.900600 (E_RNA) where: Base-Base interactions energy: -479.370 where: short stacking energy: -213.762 Base-Backbone interact. energy: -1.097 local terms energy: -250.434192 where: bonds (distance) C4'-P energy: -57.360 bonds (distance) P-C4' energy: -41.079 flat angles C4'-P-C4' energy: -56.132 flat angles P-C4'-P energy: -38.968 tors. eta vs tors. theta energy: -56.896 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -881.539636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.539636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.739636 (E_RNA) where: Base-Base interactions energy: -516.062 where: short stacking energy: -226.881 Base-Backbone interact. energy: -1.147 local terms energy: -236.530251 where: bonds (distance) C4'-P energy: -42.896 bonds (distance) P-C4' energy: -53.816 flat angles C4'-P-C4' energy: -56.679 flat angles P-C4'-P energy: -25.740 tors. eta vs tors. theta energy: -57.399 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -828.337963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.337963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.337963 (E_RNA) where: Base-Base interactions energy: -451.580 where: short stacking energy: -196.411 Base-Backbone interact. energy: -0.293 local terms energy: -241.464787 where: bonds (distance) C4'-P energy: -44.013 bonds (distance) P-C4' energy: -52.776 flat angles C4'-P-C4' energy: -52.709 flat angles P-C4'-P energy: -40.180 tors. eta vs tors. theta energy: -51.786 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -760.020001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.020001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.420001 (E_RNA) where: Base-Base interactions energy: -410.825 where: short stacking energy: -171.193 Base-Backbone interact. energy: -0.826 local terms energy: -218.769170 where: bonds (distance) C4'-P energy: -35.252 bonds (distance) P-C4' energy: -54.257 flat angles C4'-P-C4' energy: -52.919 flat angles P-C4'-P energy: -35.523 tors. eta vs tors. theta energy: -40.818 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -726.786448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.786448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.786448 (E_RNA) where: Base-Base interactions energy: -389.099 where: short stacking energy: -163.607 Base-Backbone interact. energy: -0.561 local terms energy: -202.126137 where: bonds (distance) C4'-P energy: -50.133 bonds (distance) P-C4' energy: -39.988 flat angles C4'-P-C4' energy: -47.569 flat angles P-C4'-P energy: -29.092 tors. eta vs tors. theta energy: -35.345 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -1049.858645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.858645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.058645 (E_RNA) where: Base-Base interactions energy: -598.565 where: short stacking energy: -243.328 Base-Backbone interact. energy: -1.191 local terms energy: -313.302550 where: bonds (distance) C4'-P energy: -58.811 bonds (distance) P-C4' energy: -63.588 flat angles C4'-P-C4' energy: -71.710 flat angles P-C4'-P energy: -51.111 tors. eta vs tors. theta energy: -68.082 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -1036.690056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.690056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.890056 (E_RNA) where: Base-Base interactions energy: -608.480 where: short stacking energy: -255.147 Base-Backbone interact. energy: 0.992 local terms energy: -292.401413 where: bonds (distance) C4'-P energy: -49.788 bonds (distance) P-C4' energy: -60.149 flat angles C4'-P-C4' energy: -67.486 flat angles P-C4'-P energy: -43.679 tors. eta vs tors. theta energy: -71.300 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -994.265756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.265756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.065756 (E_RNA) where: Base-Base interactions energy: -584.792 where: short stacking energy: -256.670 Base-Backbone interact. energy: -0.123 local terms energy: -276.150248 where: bonds (distance) C4'-P energy: -47.599 bonds (distance) P-C4' energy: -59.198 flat angles C4'-P-C4' energy: -60.924 flat angles P-C4'-P energy: -34.891 tors. eta vs tors. theta energy: -73.538 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -980.096615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.096615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.096615 (E_RNA) where: Base-Base interactions energy: -584.546 where: short stacking energy: -232.225 Base-Backbone interact. energy: 1.065 local terms energy: -261.615768 where: bonds (distance) C4'-P energy: -43.659 bonds (distance) P-C4' energy: -51.535 flat angles C4'-P-C4' energy: -64.148 flat angles P-C4'-P energy: -31.272 tors. eta vs tors. theta energy: -71.001 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -858.241900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.241900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.441900 (E_RNA) where: Base-Base interactions energy: -495.840 where: short stacking energy: -204.442 Base-Backbone interact. energy: -2.982 local terms energy: -222.620086 where: bonds (distance) C4'-P energy: -48.589 bonds (distance) P-C4' energy: -49.046 flat angles C4'-P-C4' energy: -52.059 flat angles P-C4'-P energy: -24.261 tors. eta vs tors. theta energy: -48.666 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -907.002264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.002264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.002264 (E_RNA) where: Base-Base interactions energy: -525.559 where: short stacking energy: -215.317 Base-Backbone interact. energy: -0.925 local terms energy: -245.518976 where: bonds (distance) C4'-P energy: -38.375 bonds (distance) P-C4' energy: -54.504 flat angles C4'-P-C4' energy: -57.825 flat angles P-C4'-P energy: -35.397 tors. eta vs tors. theta energy: -59.417 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -840.800626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.800626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.800626 (E_RNA) where: Base-Base interactions energy: -473.982 where: short stacking energy: -189.777 Base-Backbone interact. energy: -0.894 local terms energy: -230.924736 where: bonds (distance) C4'-P energy: -46.728 bonds (distance) P-C4' energy: -57.060 flat angles C4'-P-C4' energy: -49.951 flat angles P-C4'-P energy: -40.735 tors. eta vs tors. theta energy: -36.450 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -805.404250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.404250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.204250 (E_RNA) where: Base-Base interactions energy: -440.022 where: short stacking energy: -194.052 Base-Backbone interact. energy: -0.457 local terms energy: -231.725281 where: bonds (distance) C4'-P energy: -37.378 bonds (distance) P-C4' energy: -48.081 flat angles C4'-P-C4' energy: -59.571 flat angles P-C4'-P energy: -34.093 tors. eta vs tors. theta energy: -52.602 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -763.644136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.644136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.444136 (E_RNA) where: Base-Base interactions energy: -412.298 where: short stacking energy: -182.820 Base-Backbone interact. energy: -1.955 local terms energy: -216.192073 where: bonds (distance) C4'-P energy: -40.538 bonds (distance) P-C4' energy: -41.523 flat angles C4'-P-C4' energy: -51.211 flat angles P-C4'-P energy: -29.473 tors. eta vs tors. theta energy: -53.447 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -724.726272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.726272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.326272 (E_RNA) where: Base-Base interactions energy: -389.546 where: short stacking energy: -171.235 Base-Backbone interact. energy: -2.253 local terms energy: -201.526926 where: bonds (distance) C4'-P energy: -42.466 bonds (distance) P-C4' energy: -35.189 flat angles C4'-P-C4' energy: -47.854 flat angles P-C4'-P energy: -39.891 tors. eta vs tors. theta energy: -36.126 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -1059.221461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.221461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.021461 (E_RNA) where: Base-Base interactions energy: -634.472 where: short stacking energy: -261.550 Base-Backbone interact. energy: -1.040 local terms energy: -290.509369 where: bonds (distance) C4'-P energy: -55.271 bonds (distance) P-C4' energy: -52.062 flat angles C4'-P-C4' energy: -66.670 flat angles P-C4'-P energy: -38.535 tors. eta vs tors. theta energy: -77.972 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -1017.321839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.321839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.121839 (E_RNA) where: Base-Base interactions energy: -591.717 where: short stacking energy: -241.907 Base-Backbone interact. energy: -0.649 local terms energy: -291.755577 where: bonds (distance) C4'-P energy: -59.321 bonds (distance) P-C4' energy: -56.392 flat angles C4'-P-C4' energy: -63.936 flat angles P-C4'-P energy: -42.427 tors. eta vs tors. theta energy: -69.679 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -982.968779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.968779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.168779 (E_RNA) where: Base-Base interactions energy: -568.198 where: short stacking energy: -241.677 Base-Backbone interact. energy: -0.731 local terms energy: -277.239048 where: bonds (distance) C4'-P energy: -46.493 bonds (distance) P-C4' energy: -56.200 flat angles C4'-P-C4' energy: -64.169 flat angles P-C4'-P energy: -38.230 tors. eta vs tors. theta energy: -72.147 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -1016.687071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.687071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.687071 (E_RNA) where: Base-Base interactions energy: -601.525 where: short stacking energy: -263.458 Base-Backbone interact. energy: -1.381 local terms energy: -278.780741 where: bonds (distance) C4'-P energy: -41.678 bonds (distance) P-C4' energy: -59.945 flat angles C4'-P-C4' energy: -58.673 flat angles P-C4'-P energy: -42.597 tors. eta vs tors. theta energy: -75.888 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -873.821357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.821357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.821357 (E_RNA) where: Base-Base interactions energy: -510.772 where: short stacking energy: -202.624 Base-Backbone interact. energy: -1.142 local terms energy: -226.907193 where: bonds (distance) C4'-P energy: -43.153 bonds (distance) P-C4' energy: -55.331 flat angles C4'-P-C4' energy: -48.003 flat angles P-C4'-P energy: -29.723 tors. eta vs tors. theta energy: -50.696 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -881.650672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.650672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.450672 (E_RNA) where: Base-Base interactions energy: -510.004 where: short stacking energy: -204.756 Base-Backbone interact. energy: -1.222 local terms energy: -246.224981 where: bonds (distance) C4'-P energy: -48.294 bonds (distance) P-C4' energy: -47.311 flat angles C4'-P-C4' energy: -56.847 flat angles P-C4'-P energy: -39.735 tors. eta vs tors. theta energy: -54.038 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -815.342397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.342397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.342397 (E_RNA) where: Base-Base interactions energy: -453.001 where: short stacking energy: -184.764 Base-Backbone interact. energy: 0.016 local terms energy: -227.357640 where: bonds (distance) C4'-P energy: -46.677 bonds (distance) P-C4' energy: -49.971 flat angles C4'-P-C4' energy: -49.375 flat angles P-C4'-P energy: -36.432 tors. eta vs tors. theta energy: -44.902 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -758.151983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.151983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.151983 (E_RNA) where: Base-Base interactions energy: -414.234 where: short stacking energy: -187.905 Base-Backbone interact. energy: -0.364 local terms energy: -208.554800 where: bonds (distance) C4'-P energy: -55.802 bonds (distance) P-C4' energy: -47.135 flat angles C4'-P-C4' energy: -46.982 flat angles P-C4'-P energy: -10.169 tors. eta vs tors. theta energy: -48.467 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -763.415749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.415749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.815749 (E_RNA) where: Base-Base interactions energy: -410.099 where: short stacking energy: -178.452 Base-Backbone interact. energy: -0.892 local terms energy: -222.824530 where: bonds (distance) C4'-P energy: -42.595 bonds (distance) P-C4' energy: -44.657 flat angles C4'-P-C4' energy: -49.048 flat angles P-C4'-P energy: -44.302 tors. eta vs tors. theta energy: -42.222 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -741.855658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.855658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.055658 (E_RNA) where: Base-Base interactions energy: -398.242 where: short stacking energy: -173.664 Base-Backbone interact. energy: -0.457 local terms energy: -206.356815 where: bonds (distance) C4'-P energy: -26.547 bonds (distance) P-C4' energy: -52.839 flat angles C4'-P-C4' energy: -51.128 flat angles P-C4'-P energy: -32.475 tors. eta vs tors. theta energy: -43.368 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -1058.512427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.512427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.712427 (E_RNA) where: Base-Base interactions energy: -630.039 where: short stacking energy: -254.615 Base-Backbone interact. energy: -0.688 local terms energy: -290.985505 where: bonds (distance) C4'-P energy: -57.452 bonds (distance) P-C4' energy: -57.782 flat angles C4'-P-C4' energy: -61.156 flat angles P-C4'-P energy: -43.343 tors. eta vs tors. theta energy: -71.252 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -1049.290912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.290912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.090912 (E_RNA) where: Base-Base interactions energy: -627.403 where: short stacking energy: -270.205 Base-Backbone interact. energy: -2.731 local terms energy: -285.957414 where: bonds (distance) C4'-P energy: -54.976 bonds (distance) P-C4' energy: -52.992 flat angles C4'-P-C4' energy: -55.021 flat angles P-C4'-P energy: -47.650 tors. eta vs tors. theta energy: -75.317 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -989.296370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.296370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.496370 (E_RNA) where: Base-Base interactions energy: -564.938 where: short stacking energy: -249.425 Base-Backbone interact. energy: 3.500 local terms energy: -291.058897 where: bonds (distance) C4'-P energy: -58.068 bonds (distance) P-C4' energy: -55.063 flat angles C4'-P-C4' energy: -64.018 flat angles P-C4'-P energy: -41.128 tors. eta vs tors. theta energy: -72.781 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -967.130670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.130670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.930670 (E_RNA) where: Base-Base interactions energy: -558.146 where: short stacking energy: -239.348 Base-Backbone interact. energy: -0.770 local terms energy: -275.015064 where: bonds (distance) C4'-P energy: -52.973 bonds (distance) P-C4' energy: -54.885 flat angles C4'-P-C4' energy: -61.623 flat angles P-C4'-P energy: -33.921 tors. eta vs tors. theta energy: -71.613 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -881.718078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.718078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.718078 (E_RNA) where: Base-Base interactions energy: -499.290 where: short stacking energy: -210.453 Base-Backbone interact. energy: 1.220 local terms energy: -248.647905 where: bonds (distance) C4'-P energy: -50.302 bonds (distance) P-C4' energy: -53.898 flat angles C4'-P-C4' energy: -52.786 flat angles P-C4'-P energy: -34.238 tors. eta vs tors. theta energy: -57.423 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -853.020459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.020459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.220459 (E_RNA) where: Base-Base interactions energy: -488.117 where: short stacking energy: -197.148 Base-Backbone interact. energy: -0.766 local terms energy: -236.337460 where: bonds (distance) C4'-P energy: -51.191 bonds (distance) P-C4' energy: -44.670 flat angles C4'-P-C4' energy: -58.308 flat angles P-C4'-P energy: -41.032 tors. eta vs tors. theta energy: -41.137 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -833.472974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.472974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.272974 (E_RNA) where: Base-Base interactions energy: -470.908 where: short stacking energy: -194.036 Base-Backbone interact. energy: 0.678 local terms energy: -230.042725 where: bonds (distance) C4'-P energy: -51.049 bonds (distance) P-C4' energy: -48.413 flat angles C4'-P-C4' energy: -54.757 flat angles P-C4'-P energy: -29.187 tors. eta vs tors. theta energy: -46.637 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -788.099060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.099060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.099060 (E_RNA) where: Base-Base interactions energy: -429.823 where: short stacking energy: -191.971 Base-Backbone interact. energy: 0.687 local terms energy: -223.963595 where: bonds (distance) C4'-P energy: -47.432 bonds (distance) P-C4' energy: -43.499 flat angles C4'-P-C4' energy: -45.972 flat angles P-C4'-P energy: -33.291 tors. eta vs tors. theta energy: -53.769 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -715.935125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.935125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.935125 (E_RNA) where: Base-Base interactions energy: -393.142 where: short stacking energy: -174.495 Base-Backbone interact. energy: -0.502 local terms energy: -187.291952 where: bonds (distance) C4'-P energy: -48.405 bonds (distance) P-C4' energy: -36.512 flat angles C4'-P-C4' energy: -44.921 flat angles P-C4'-P energy: -18.906 tors. eta vs tors. theta energy: -38.549 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -735.851874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.851874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.651874 (E_RNA) where: Base-Base interactions energy: -396.954 where: short stacking energy: -162.978 Base-Backbone interact. energy: -0.618 local terms energy: -205.079620 where: bonds (distance) C4'-P energy: -56.333 bonds (distance) P-C4' energy: -44.582 flat angles C4'-P-C4' energy: -47.102 flat angles P-C4'-P energy: -18.976 tors. eta vs tors. theta energy: -38.087 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -1065.208528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.208528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.008528 (E_RNA) where: Base-Base interactions energy: -639.167 where: short stacking energy: -272.853 Base-Backbone interact. energy: 0.067 local terms energy: -292.908161 where: bonds (distance) C4'-P energy: -56.150 bonds (distance) P-C4' energy: -58.133 flat angles C4'-P-C4' energy: -61.561 flat angles P-C4'-P energy: -42.134 tors. eta vs tors. theta energy: -74.931 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -1043.328136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.328136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.328136 (E_RNA) where: Base-Base interactions energy: -640.153 where: short stacking energy: -252.220 Base-Backbone interact. energy: -1.199 local terms energy: -266.975792 where: bonds (distance) C4'-P energy: -40.244 bonds (distance) P-C4' energy: -58.155 flat angles C4'-P-C4' energy: -64.457 flat angles P-C4'-P energy: -41.970 tors. eta vs tors. theta energy: -62.150 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -970.431727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.431727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.631727 (E_RNA) where: Base-Base interactions energy: -551.201 where: short stacking energy: -242.273 Base-Backbone interact. energy: -0.671 local terms energy: -281.759843 where: bonds (distance) C4'-P energy: -55.281 bonds (distance) P-C4' energy: -50.318 flat angles C4'-P-C4' energy: -59.801 flat angles P-C4'-P energy: -43.798 tors. eta vs tors. theta energy: -72.563 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -998.355856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.355856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.555856 (E_RNA) where: Base-Base interactions energy: -571.572 where: short stacking energy: -234.843 Base-Backbone interact. energy: -0.150 local terms energy: -289.833542 where: bonds (distance) C4'-P energy: -61.449 bonds (distance) P-C4' energy: -56.443 flat angles C4'-P-C4' energy: -51.137 flat angles P-C4'-P energy: -47.093 tors. eta vs tors. theta energy: -73.712 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -874.359528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.359528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.159528 (E_RNA) where: Base-Base interactions energy: -491.746 where: short stacking energy: -196.395 Base-Backbone interact. energy: 0.110 local terms energy: -249.523876 where: bonds (distance) C4'-P energy: -53.012 bonds (distance) P-C4' energy: -52.639 flat angles C4'-P-C4' energy: -51.473 flat angles P-C4'-P energy: -35.017 tors. eta vs tors. theta energy: -57.382 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -831.505090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.505090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.305090 (E_RNA) where: Base-Base interactions energy: -461.852 where: short stacking energy: -201.820 Base-Backbone interact. energy: -2.097 local terms energy: -234.356460 where: bonds (distance) C4'-P energy: -43.716 bonds (distance) P-C4' energy: -52.303 flat angles C4'-P-C4' energy: -62.024 flat angles P-C4'-P energy: -30.743 tors. eta vs tors. theta energy: -45.570 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -822.772614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.772614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.972614 (E_RNA) where: Base-Base interactions energy: -476.792 where: short stacking energy: -192.411 Base-Backbone interact. energy: -0.929 local terms energy: -217.251840 where: bonds (distance) C4'-P energy: -42.022 bonds (distance) P-C4' energy: -50.090 flat angles C4'-P-C4' energy: -52.190 flat angles P-C4'-P energy: -31.114 tors. eta vs tors. theta energy: -41.836 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -771.566361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.566361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.966361 (E_RNA) where: Base-Base interactions energy: -404.670 where: short stacking energy: -167.270 Base-Backbone interact. energy: -0.232 local terms energy: -237.063746 where: bonds (distance) C4'-P energy: -50.605 bonds (distance) P-C4' energy: -59.442 flat angles C4'-P-C4' energy: -54.836 flat angles P-C4'-P energy: -29.512 tors. eta vs tors. theta energy: -42.668 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -753.853903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.853903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.853903 (E_RNA) where: Base-Base interactions energy: -414.898 where: short stacking energy: -183.397 Base-Backbone interact. energy: 3.606 local terms energy: -207.561584 where: bonds (distance) C4'-P energy: -44.105 bonds (distance) P-C4' energy: -41.602 flat angles C4'-P-C4' energy: -52.072 flat angles P-C4'-P energy: -23.438 tors. eta vs tors. theta energy: -46.345 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -718.107144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.107144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.707144 (E_RNA) where: Base-Base interactions energy: -392.607 where: short stacking energy: -164.777 Base-Backbone interact. energy: -0.942 local terms energy: -193.157899 where: bonds (distance) C4'-P energy: -37.806 bonds (distance) P-C4' energy: -42.268 flat angles C4'-P-C4' energy: -46.787 flat angles P-C4'-P energy: -24.332 tors. eta vs tors. theta energy: -41.966 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -1066.315462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.315462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.115462 (E_RNA) where: Base-Base interactions energy: -641.427 where: short stacking energy: -258.117 Base-Backbone interact. energy: -1.283 local terms energy: -290.405884 where: bonds (distance) C4'-P energy: -58.155 bonds (distance) P-C4' energy: -57.700 flat angles C4'-P-C4' energy: -62.691 flat angles P-C4'-P energy: -38.072 tors. eta vs tors. theta energy: -73.787 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -1048.158611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.158611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.558611 (E_RNA) where: Base-Base interactions energy: -635.099 where: short stacking energy: -243.421 Base-Backbone interact. energy: -0.893 local terms energy: -282.566490 where: bonds (distance) C4'-P energy: -61.904 bonds (distance) P-C4' energy: -54.244 flat angles C4'-P-C4' energy: -57.754 flat angles P-C4'-P energy: -42.734 tors. eta vs tors. theta energy: -65.930 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -1000.745578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.745578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.745578 (E_RNA) where: Base-Base interactions energy: -565.404 where: short stacking energy: -246.651 Base-Backbone interact. energy: -1.339 local terms energy: -299.003002 where: bonds (distance) C4'-P energy: -60.615 bonds (distance) P-C4' energy: -60.832 flat angles C4'-P-C4' energy: -63.541 flat angles P-C4'-P energy: -38.323 tors. eta vs tors. theta energy: -75.692 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -957.524295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.524295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.524295 (E_RNA) where: Base-Base interactions energy: -560.371 where: short stacking energy: -247.179 Base-Backbone interact. energy: -1.161 local terms energy: -260.992524 where: bonds (distance) C4'-P energy: -49.325 bonds (distance) P-C4' energy: -40.739 flat angles C4'-P-C4' energy: -63.085 flat angles P-C4'-P energy: -33.872 tors. eta vs tors. theta energy: -73.972 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -866.713445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.713445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.713445 (E_RNA) where: Base-Base interactions energy: -480.201 where: short stacking energy: -208.310 Base-Backbone interact. energy: -0.357 local terms energy: -251.154904 where: bonds (distance) C4'-P energy: -51.010 bonds (distance) P-C4' energy: -49.658 flat angles C4'-P-C4' energy: -53.872 flat angles P-C4'-P energy: -38.521 tors. eta vs tors. theta energy: -58.095 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -849.538015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.538015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.538015 (E_RNA) where: Base-Base interactions energy: -465.691 where: short stacking energy: -202.954 Base-Backbone interact. energy: -0.333 local terms energy: -248.513885 where: bonds (distance) C4'-P energy: -48.713 bonds (distance) P-C4' energy: -53.875 flat angles C4'-P-C4' energy: -48.328 flat angles P-C4'-P energy: -40.415 tors. eta vs tors. theta energy: -57.182 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -819.597001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.597001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.397001 (E_RNA) where: Base-Base interactions energy: -458.313 where: short stacking energy: -190.718 Base-Backbone interact. energy: -1.915 local terms energy: -235.169528 where: bonds (distance) C4'-P energy: -53.059 bonds (distance) P-C4' energy: -39.556 flat angles C4'-P-C4' energy: -53.009 flat angles P-C4'-P energy: -30.341 tors. eta vs tors. theta energy: -59.205 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -806.850280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.850280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.850280 (E_RNA) where: Base-Base interactions energy: -465.743 where: short stacking energy: -178.895 Base-Backbone interact. energy: 2.490 local terms energy: -208.597728 where: bonds (distance) C4'-P energy: -48.183 bonds (distance) P-C4' energy: -33.634 flat angles C4'-P-C4' energy: -47.703 flat angles P-C4'-P energy: -38.953 tors. eta vs tors. theta energy: -40.125 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -716.909432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.909432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.709432 (E_RNA) where: Base-Base interactions energy: -378.790 where: short stacking energy: -158.477 Base-Backbone interact. energy: -1.079 local terms energy: -212.839889 where: bonds (distance) C4'-P energy: -58.546 bonds (distance) P-C4' energy: -38.479 flat angles C4'-P-C4' energy: -44.976 flat angles P-C4'-P energy: -36.283 tors. eta vs tors. theta energy: -34.556 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -753.791045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.791045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.391045 (E_RNA) where: Base-Base interactions energy: -425.717 where: short stacking energy: -169.108 Base-Backbone interact. energy: 1.363 local terms energy: -198.036733 where: bonds (distance) C4'-P energy: -48.472 bonds (distance) P-C4' energy: -42.019 flat angles C4'-P-C4' energy: -44.679 flat angles P-C4'-P energy: -27.055 tors. eta vs tors. theta energy: -35.812 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -1047.469823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.469823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.469823 (E_RNA) where: Base-Base interactions energy: -624.994 where: short stacking energy: -262.010 Base-Backbone interact. energy: -1.689 local terms energy: -285.786039 where: bonds (distance) C4'-P energy: -53.781 bonds (distance) P-C4' energy: -56.699 flat angles C4'-P-C4' energy: -64.425 flat angles P-C4'-P energy: -43.613 tors. eta vs tors. theta energy: -67.268 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -1039.391907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.391907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.191907 (E_RNA) where: Base-Base interactions energy: -642.897 where: short stacking energy: -253.425 Base-Backbone interact. energy: -0.051 local terms energy: -263.243025 where: bonds (distance) C4'-P energy: -39.676 bonds (distance) P-C4' energy: -58.420 flat angles C4'-P-C4' energy: -66.660 flat angles P-C4'-P energy: -29.302 tors. eta vs tors. theta energy: -69.185 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -986.535243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.535243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.735243 (E_RNA) where: Base-Base interactions energy: -564.726 where: short stacking energy: -247.199 Base-Backbone interact. energy: -0.312 local terms energy: -284.697183 where: bonds (distance) C4'-P energy: -48.712 bonds (distance) P-C4' energy: -57.183 flat angles C4'-P-C4' energy: -60.019 flat angles P-C4'-P energy: -42.318 tors. eta vs tors. theta energy: -76.465 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -969.931565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.931565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.331565 (E_RNA) where: Base-Base interactions energy: -568.063 where: short stacking energy: -242.509 Base-Backbone interact. energy: -0.890 local terms energy: -271.378257 where: bonds (distance) C4'-P energy: -49.499 bonds (distance) P-C4' energy: -53.019 flat angles C4'-P-C4' energy: -59.139 flat angles P-C4'-P energy: -39.764 tors. eta vs tors. theta energy: -69.957 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -878.271369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.271369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.271369 (E_RNA) where: Base-Base interactions energy: -502.070 where: short stacking energy: -215.264 Base-Backbone interact. energy: 1.626 local terms energy: -242.827932 where: bonds (distance) C4'-P energy: -51.432 bonds (distance) P-C4' energy: -48.565 flat angles C4'-P-C4' energy: -52.423 flat angles P-C4'-P energy: -35.579 tors. eta vs tors. theta energy: -54.828 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -876.636241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.636241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.436241 (E_RNA) where: Base-Base interactions energy: -492.375 where: short stacking energy: -222.172 Base-Backbone interact. energy: 1.128 local terms energy: -252.188937 where: bonds (distance) C4'-P energy: -48.880 bonds (distance) P-C4' energy: -47.103 flat angles C4'-P-C4' energy: -57.852 flat angles P-C4'-P energy: -40.731 tors. eta vs tors. theta energy: -57.623 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -811.586345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.586345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.586345 (E_RNA) where: Base-Base interactions energy: -463.139 where: short stacking energy: -177.074 Base-Backbone interact. energy: -0.298 local terms energy: -222.149414 where: bonds (distance) C4'-P energy: -54.599 bonds (distance) P-C4' energy: -41.667 flat angles C4'-P-C4' energy: -53.863 flat angles P-C4'-P energy: -30.426 tors. eta vs tors. theta energy: -41.594 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -768.353873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.353873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.353873 (E_RNA) where: Base-Base interactions energy: -415.667 where: short stacking energy: -176.913 Base-Backbone interact. energy: -0.465 local terms energy: -217.221606 where: bonds (distance) C4'-P energy: -48.681 bonds (distance) P-C4' energy: -40.740 flat angles C4'-P-C4' energy: -57.546 flat angles P-C4'-P energy: -21.861 tors. eta vs tors. theta energy: -48.394 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -741.255398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.255398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.455398 (E_RNA) where: Base-Base interactions energy: -405.067 where: short stacking energy: -165.248 Base-Backbone interact. energy: -1.582 local terms energy: -197.806682 where: bonds (distance) C4'-P energy: -48.012 bonds (distance) P-C4' energy: -34.910 flat angles C4'-P-C4' energy: -44.356 flat angles P-C4'-P energy: -28.677 tors. eta vs tors. theta energy: -41.852 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -701.022893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.022893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.622893 (E_RNA) where: Base-Base interactions energy: -373.262 where: short stacking energy: -160.759 Base-Backbone interact. energy: -2.928 local terms energy: -193.432842 where: bonds (distance) C4'-P energy: -47.074 bonds (distance) P-C4' energy: -45.511 flat angles C4'-P-C4' energy: -40.578 flat angles P-C4'-P energy: -29.565 tors. eta vs tors. theta energy: -30.706 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -1058.690817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.690817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.890817 (E_RNA) where: Base-Base interactions energy: -620.030 where: short stacking energy: -254.396 Base-Backbone interact. energy: 0.831 local terms energy: -302.691884 where: bonds (distance) C4'-P energy: -63.871 bonds (distance) P-C4' energy: -61.496 flat angles C4'-P-C4' energy: -63.323 flat angles P-C4'-P energy: -41.866 tors. eta vs tors. theta energy: -72.136 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -1042.634200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.634200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.634200 (E_RNA) where: Base-Base interactions energy: -624.865 where: short stacking energy: -265.154 Base-Backbone interact. energy: -0.539 local terms energy: -282.229376 where: bonds (distance) C4'-P energy: -47.887 bonds (distance) P-C4' energy: -58.716 flat angles C4'-P-C4' energy: -63.965 flat angles P-C4'-P energy: -36.697 tors. eta vs tors. theta energy: -74.964 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -1001.075613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.075613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.075613 (E_RNA) where: Base-Base interactions energy: -595.979 where: short stacking energy: -246.857 Base-Backbone interact. energy: -2.746 local terms energy: -267.351389 where: bonds (distance) C4'-P energy: -56.029 bonds (distance) P-C4' energy: -64.548 flat angles C4'-P-C4' energy: -50.660 flat angles P-C4'-P energy: -32.982 tors. eta vs tors. theta energy: -63.131 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -969.247222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.247222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.447222 (E_RNA) where: Base-Base interactions energy: -567.488 where: short stacking energy: -243.484 Base-Backbone interact. energy: -1.128 local terms energy: -263.831674 where: bonds (distance) C4'-P energy: -53.866 bonds (distance) P-C4' energy: -50.251 flat angles C4'-P-C4' energy: -52.807 flat angles P-C4'-P energy: -35.893 tors. eta vs tors. theta energy: -71.015 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -887.679674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.679674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.879674 (E_RNA) where: Base-Base interactions energy: -484.560 where: short stacking energy: -209.578 Base-Backbone interact. energy: -1.436 local terms energy: -264.883792 where: bonds (distance) C4'-P energy: -50.303 bonds (distance) P-C4' energy: -58.656 flat angles C4'-P-C4' energy: -57.039 flat angles P-C4'-P energy: -34.104 tors. eta vs tors. theta energy: -64.781 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -858.352782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.352782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.352782 (E_RNA) where: Base-Base interactions energy: -474.366 where: short stacking energy: -200.671 Base-Backbone interact. energy: -0.800 local terms energy: -248.186632 where: bonds (distance) C4'-P energy: -55.320 bonds (distance) P-C4' energy: -49.543 flat angles C4'-P-C4' energy: -48.402 flat angles P-C4'-P energy: -33.440 tors. eta vs tors. theta energy: -61.481 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -797.336783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.336783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.536783 (E_RNA) where: Base-Base interactions energy: -435.657 where: short stacking energy: -189.121 Base-Backbone interact. energy: -0.279 local terms energy: -224.600737 where: bonds (distance) C4'-P energy: -54.194 bonds (distance) P-C4' energy: -36.456 flat angles C4'-P-C4' energy: -46.628 flat angles P-C4'-P energy: -37.449 tors. eta vs tors. theta energy: -49.874 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -777.211946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.211946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.611946 (E_RNA) where: Base-Base interactions energy: -433.252 where: short stacking energy: -169.706 Base-Backbone interact. energy: -0.591 local terms energy: -213.769070 where: bonds (distance) C4'-P energy: -35.499 bonds (distance) P-C4' energy: -46.762 flat angles C4'-P-C4' energy: -56.598 flat angles P-C4'-P energy: -29.708 tors. eta vs tors. theta energy: -45.202 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -734.636365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.636365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.836365 (E_RNA) where: Base-Base interactions energy: -406.383 where: short stacking energy: -182.621 Base-Backbone interact. energy: 0.666 local terms energy: -192.119785 where: bonds (distance) C4'-P energy: -34.715 bonds (distance) P-C4' energy: -49.071 flat angles C4'-P-C4' energy: -44.269 flat angles P-C4'-P energy: -30.727 tors. eta vs tors. theta energy: -33.338 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -695.888473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.888473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.288473 (E_RNA) where: Base-Base interactions energy: -376.038 where: short stacking energy: -156.280 Base-Backbone interact. energy: 1.695 local terms energy: -191.945296 where: bonds (distance) C4'-P energy: -49.997 bonds (distance) P-C4' energy: -42.979 flat angles C4'-P-C4' energy: -38.596 flat angles P-C4'-P energy: -32.568 tors. eta vs tors. theta energy: -27.805 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -1047.809061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.809061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.609061 (E_RNA) where: Base-Base interactions energy: -624.083 where: short stacking energy: -243.876 Base-Backbone interact. energy: -0.704 local terms energy: -289.821703 where: bonds (distance) C4'-P energy: -59.649 bonds (distance) P-C4' energy: -60.992 flat angles C4'-P-C4' energy: -60.982 flat angles P-C4'-P energy: -36.810 tors. eta vs tors. theta energy: -71.389 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -1045.377953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.377953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.377953 (E_RNA) where: Base-Base interactions energy: -616.487 where: short stacking energy: -269.103 Base-Backbone interact. energy: -1.223 local terms energy: -292.668458 where: bonds (distance) C4'-P energy: -53.987 bonds (distance) P-C4' energy: -60.394 flat angles C4'-P-C4' energy: -56.333 flat angles P-C4'-P energy: -43.092 tors. eta vs tors. theta energy: -78.862 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -979.548419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.548419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.348419 (E_RNA) where: Base-Base interactions energy: -569.179 where: short stacking energy: -246.585 Base-Backbone interact. energy: -0.199 local terms energy: -276.970419 where: bonds (distance) C4'-P energy: -52.648 bonds (distance) P-C4' energy: -52.655 flat angles C4'-P-C4' energy: -52.671 flat angles P-C4'-P energy: -49.378 tors. eta vs tors. theta energy: -69.618 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -969.879774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.879774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.879774 (E_RNA) where: Base-Base interactions energy: -547.998 where: short stacking energy: -243.287 Base-Backbone interact. energy: -2.267 local terms energy: -284.614662 where: bonds (distance) C4'-P energy: -42.526 bonds (distance) P-C4' energy: -60.759 flat angles C4'-P-C4' energy: -64.227 flat angles P-C4'-P energy: -39.988 tors. eta vs tors. theta energy: -77.116 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -885.952267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.952267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.952267 (E_RNA) where: Base-Base interactions energy: -507.745 where: short stacking energy: -230.585 Base-Backbone interact. energy: -0.922 local terms energy: -242.285498 where: bonds (distance) C4'-P energy: -44.859 bonds (distance) P-C4' energy: -43.974 flat angles C4'-P-C4' energy: -59.089 flat angles P-C4'-P energy: -39.263 tors. eta vs tors. theta energy: -55.099 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -856.245764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.245764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.445764 (E_RNA) where: Base-Base interactions energy: -474.672 where: short stacking energy: -198.329 Base-Backbone interact. energy: -1.085 local terms energy: -243.688571 where: bonds (distance) C4'-P energy: -48.741 bonds (distance) P-C4' energy: -42.761 flat angles C4'-P-C4' energy: -58.708 flat angles P-C4'-P energy: -34.594 tors. eta vs tors. theta energy: -58.885 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -792.281267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.281267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.881267 (E_RNA) where: Base-Base interactions energy: -431.644 where: short stacking energy: -196.607 Base-Backbone interact. energy: 1.244 local terms energy: -230.481476 where: bonds (distance) C4'-P energy: -36.698 bonds (distance) P-C4' energy: -55.097 flat angles C4'-P-C4' energy: -58.508 flat angles P-C4'-P energy: -35.982 tors. eta vs tors. theta energy: -44.197 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -762.979706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.979706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.779706 (E_RNA) where: Base-Base interactions energy: -423.120 where: short stacking energy: -181.660 Base-Backbone interact. energy: -1.212 local terms energy: -205.447465 where: bonds (distance) C4'-P energy: -41.030 bonds (distance) P-C4' energy: -46.893 flat angles C4'-P-C4' energy: -31.794 flat angles P-C4'-P energy: -42.392 tors. eta vs tors. theta energy: -43.338 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -784.766199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.766199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.566199 (E_RNA) where: Base-Base interactions energy: -448.893 where: short stacking energy: -180.036 Base-Backbone interact. energy: 2.133 local terms energy: -204.805731 where: bonds (distance) C4'-P energy: -39.742 bonds (distance) P-C4' energy: -37.454 flat angles C4'-P-C4' energy: -56.972 flat angles P-C4'-P energy: -24.457 tors. eta vs tors. theta energy: -46.181 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -743.173628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.173628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.973628 (E_RNA) where: Base-Base interactions energy: -404.693 where: short stacking energy: -164.228 Base-Backbone interact. energy: -0.493 local terms energy: -204.787937 where: bonds (distance) C4'-P energy: -43.002 bonds (distance) P-C4' energy: -45.700 flat angles C4'-P-C4' energy: -50.005 flat angles P-C4'-P energy: -25.810 tors. eta vs tors. theta energy: -40.272 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -1053.848899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.848899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.648899 (E_RNA) where: Base-Base interactions energy: -643.492 where: short stacking energy: -260.250 Base-Backbone interact. energy: -2.072 local terms energy: -275.083939 where: bonds (distance) C4'-P energy: -50.068 bonds (distance) P-C4' energy: -51.005 flat angles C4'-P-C4' energy: -67.815 flat angles P-C4'-P energy: -38.953 tors. eta vs tors. theta energy: -67.243 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -995.752388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.752388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.752388 (E_RNA) where: Base-Base interactions energy: -572.780 where: short stacking energy: -263.105 Base-Backbone interact. energy: 0.208 local terms energy: -288.179992 where: bonds (distance) C4'-P energy: -52.670 bonds (distance) P-C4' energy: -61.234 flat angles C4'-P-C4' energy: -63.759 flat angles P-C4'-P energy: -38.064 tors. eta vs tors. theta energy: -72.453 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -970.477082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.477082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.677082 (E_RNA) where: Base-Base interactions energy: -548.114 where: short stacking energy: -230.667 Base-Backbone interact. energy: -0.473 local terms energy: -285.090123 where: bonds (distance) C4'-P energy: -54.473 bonds (distance) P-C4' energy: -54.812 flat angles C4'-P-C4' energy: -62.211 flat angles P-C4'-P energy: -45.764 tors. eta vs tors. theta energy: -67.831 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -970.046953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.046953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.246953 (E_RNA) where: Base-Base interactions energy: -570.829 where: short stacking energy: -245.212 Base-Backbone interact. energy: -0.894 local terms energy: -261.524125 where: bonds (distance) C4'-P energy: -53.309 bonds (distance) P-C4' energy: -47.480 flat angles C4'-P-C4' energy: -63.099 flat angles P-C4'-P energy: -35.043 tors. eta vs tors. theta energy: -62.594 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -889.677270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.677270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.877270 (E_RNA) where: Base-Base interactions energy: -495.160 where: short stacking energy: -216.286 Base-Backbone interact. energy: 0.203 local terms energy: -257.920275 where: bonds (distance) C4'-P energy: -56.800 bonds (distance) P-C4' energy: -51.323 flat angles C4'-P-C4' energy: -56.529 flat angles P-C4'-P energy: -31.271 tors. eta vs tors. theta energy: -61.997 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -856.824845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.824845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.424845 (E_RNA) where: Base-Base interactions energy: -475.311 where: short stacking energy: -197.475 Base-Backbone interact. energy: -1.878 local terms energy: -248.235193 where: bonds (distance) C4'-P energy: -46.008 bonds (distance) P-C4' energy: -54.418 flat angles C4'-P-C4' energy: -61.335 flat angles P-C4'-P energy: -35.739 tors. eta vs tors. theta energy: -50.735 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -798.177929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.177929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.177929 (E_RNA) where: Base-Base interactions energy: -437.289 where: short stacking energy: -189.260 Base-Backbone interact. energy: -0.517 local terms energy: -225.372428 where: bonds (distance) C4'-P energy: -45.416 bonds (distance) P-C4' energy: -38.685 flat angles C4'-P-C4' energy: -49.533 flat angles P-C4'-P energy: -41.338 tors. eta vs tors. theta energy: -50.400 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -781.064815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.064815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.064815 (E_RNA) where: Base-Base interactions energy: -425.342 where: short stacking energy: -190.886 Base-Backbone interact. energy: -1.697 local terms energy: -219.025470 where: bonds (distance) C4'-P energy: -29.666 bonds (distance) P-C4' energy: -51.071 flat angles C4'-P-C4' energy: -54.046 flat angles P-C4'-P energy: -44.172 tors. eta vs tors. theta energy: -40.071 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -815.329174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.329174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.329174 (E_RNA) where: Base-Base interactions energy: -461.989 where: short stacking energy: -184.477 Base-Backbone interact. energy: 0.596 local terms energy: -218.936531 where: bonds (distance) C4'-P energy: -50.684 bonds (distance) P-C4' energy: -53.248 flat angles C4'-P-C4' energy: -40.975 flat angles P-C4'-P energy: -21.469 tors. eta vs tors. theta energy: -52.560 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -724.172179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.172179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.172179 (E_RNA) where: Base-Base interactions energy: -392.058 where: short stacking energy: -163.496 Base-Backbone interact. energy: 0.838 local terms energy: -197.951993 where: bonds (distance) C4'-P energy: -44.216 bonds (distance) P-C4' energy: -38.789 flat angles C4'-P-C4' energy: -47.227 flat angles P-C4'-P energy: -26.946 tors. eta vs tors. theta energy: -40.773 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -1056.618161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.618161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.818161 (E_RNA) where: Base-Base interactions energy: -633.035 where: short stacking energy: -270.181 Base-Backbone interact. energy: 1.247 local terms energy: -288.030696 where: bonds (distance) C4'-P energy: -58.321 bonds (distance) P-C4' energy: -54.440 flat angles C4'-P-C4' energy: -60.564 flat angles P-C4'-P energy: -40.121 tors. eta vs tors. theta energy: -74.586 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -1011.321548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.321548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.521548 (E_RNA) where: Base-Base interactions energy: -577.009 where: short stacking energy: -254.265 Base-Backbone interact. energy: 0.697 local terms energy: -298.209402 where: bonds (distance) C4'-P energy: -63.352 bonds (distance) P-C4' energy: -59.051 flat angles C4'-P-C4' energy: -57.734 flat angles P-C4'-P energy: -35.677 tors. eta vs tors. theta energy: -82.395 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -963.768276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.768276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.768276 (E_RNA) where: Base-Base interactions energy: -548.119 where: short stacking energy: -227.898 Base-Backbone interact. energy: -3.201 local terms energy: -277.447904 where: bonds (distance) C4'-P energy: -55.767 bonds (distance) P-C4' energy: -61.098 flat angles C4'-P-C4' energy: -47.405 flat angles P-C4'-P energy: -37.381 tors. eta vs tors. theta energy: -75.797 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -959.919845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.919845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.919845 (E_RNA) where: Base-Base interactions energy: -560.772 where: short stacking energy: -231.736 Base-Backbone interact. energy: -0.326 local terms energy: -263.822425 where: bonds (distance) C4'-P energy: -53.893 bonds (distance) P-C4' energy: -47.947 flat angles C4'-P-C4' energy: -61.870 flat angles P-C4'-P energy: -34.140 tors. eta vs tors. theta energy: -65.973 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -919.916689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.916689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.716689 (E_RNA) where: Base-Base interactions energy: -513.555 where: short stacking energy: -240.289 Base-Backbone interact. energy: -1.067 local terms energy: -272.094510 where: bonds (distance) C4'-P energy: -51.875 bonds (distance) P-C4' energy: -54.033 flat angles C4'-P-C4' energy: -52.115 flat angles P-C4'-P energy: -39.533 tors. eta vs tors. theta energy: -74.539 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -879.621212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.621212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.421212 (E_RNA) where: Base-Base interactions energy: -481.134 where: short stacking energy: -207.953 Base-Backbone interact. energy: -0.987 local terms energy: -264.300073 where: bonds (distance) C4'-P energy: -53.340 bonds (distance) P-C4' energy: -48.794 flat angles C4'-P-C4' energy: -59.323 flat angles P-C4'-P energy: -40.493 tors. eta vs tors. theta energy: -62.350 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -814.224520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.224520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.224520 (E_RNA) where: Base-Base interactions energy: -467.895 where: short stacking energy: -199.938 Base-Backbone interact. energy: -1.456 local terms energy: -209.873926 where: bonds (distance) C4'-P energy: -31.299 bonds (distance) P-C4' energy: -52.118 flat angles C4'-P-C4' energy: -43.495 flat angles P-C4'-P energy: -34.164 tors. eta vs tors. theta energy: -48.797 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -833.179028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.179028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.979028 (E_RNA) where: Base-Base interactions energy: -467.605 where: short stacking energy: -196.684 Base-Backbone interact. energy: 0.758 local terms energy: -233.131906 where: bonds (distance) C4'-P energy: -49.124 bonds (distance) P-C4' energy: -49.234 flat angles C4'-P-C4' energy: -53.862 flat angles P-C4'-P energy: -35.041 tors. eta vs tors. theta energy: -45.872 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -727.136131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.136131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.736131 (E_RNA) where: Base-Base interactions energy: -395.154 where: short stacking energy: -176.179 Base-Backbone interact. energy: 1.542 local terms energy: -202.124568 where: bonds (distance) C4'-P energy: -41.623 bonds (distance) P-C4' energy: -46.578 flat angles C4'-P-C4' energy: -42.255 flat angles P-C4'-P energy: -32.119 tors. eta vs tors. theta energy: -39.550 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -723.757993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.757993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.357993 (E_RNA) where: Base-Base interactions energy: -409.035 where: short stacking energy: -157.841 Base-Backbone interact. energy: 1.405 local terms energy: -184.727877 where: bonds (distance) C4'-P energy: -35.883 bonds (distance) P-C4' energy: -31.733 flat angles C4'-P-C4' energy: -47.283 flat angles P-C4'-P energy: -29.976 tors. eta vs tors. theta energy: -39.854 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -1071.533478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.533478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.733478 (E_RNA) where: Base-Base interactions energy: -649.845 where: short stacking energy: -255.994 Base-Backbone interact. energy: 0.226 local terms energy: -285.113911 where: bonds (distance) C4'-P energy: -57.406 bonds (distance) P-C4' energy: -55.920 flat angles C4'-P-C4' energy: -53.282 flat angles P-C4'-P energy: -45.917 tors. eta vs tors. theta energy: -72.589 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -989.902079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.902079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.902079 (E_RNA) where: Base-Base interactions energy: -579.048 where: short stacking energy: -235.533 Base-Backbone interact. energy: 3.605 local terms energy: -279.458946 where: bonds (distance) C4'-P energy: -55.854 bonds (distance) P-C4' energy: -54.459 flat angles C4'-P-C4' energy: -61.131 flat angles P-C4'-P energy: -37.781 tors. eta vs tors. theta energy: -70.234 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -986.615026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.615026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.215026 (E_RNA) where: Base-Base interactions energy: -576.518 where: short stacking energy: -260.492 Base-Backbone interact. energy: -1.068 local terms energy: -277.629496 where: bonds (distance) C4'-P energy: -47.508 bonds (distance) P-C4' energy: -61.170 flat angles C4'-P-C4' energy: -56.945 flat angles P-C4'-P energy: -34.018 tors. eta vs tors. theta energy: -77.988 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -935.520433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.520433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.520433 (E_RNA) where: Base-Base interactions energy: -544.923 where: short stacking energy: -223.459 Base-Backbone interact. energy: 1.166 local terms energy: -256.764169 where: bonds (distance) C4'-P energy: -51.324 bonds (distance) P-C4' energy: -51.278 flat angles C4'-P-C4' energy: -51.708 flat angles P-C4'-P energy: -39.219 tors. eta vs tors. theta energy: -63.235 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -901.752107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.752107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.752107 (E_RNA) where: Base-Base interactions energy: -505.019 where: short stacking energy: -204.664 Base-Backbone interact. energy: -2.516 local terms energy: -259.217108 where: bonds (distance) C4'-P energy: -47.891 bonds (distance) P-C4' energy: -54.045 flat angles C4'-P-C4' energy: -54.637 flat angles P-C4'-P energy: -38.708 tors. eta vs tors. theta energy: -63.936 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -872.556086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.556086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.756086 (E_RNA) where: Base-Base interactions energy: -485.695 where: short stacking energy: -200.342 Base-Backbone interact. energy: -0.889 local terms energy: -249.172631 where: bonds (distance) C4'-P energy: -54.992 bonds (distance) P-C4' energy: -47.569 flat angles C4'-P-C4' energy: -48.404 flat angles P-C4'-P energy: -39.624 tors. eta vs tors. theta energy: -58.584 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -805.143068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.143068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.143068 (E_RNA) where: Base-Base interactions energy: -440.026 where: short stacking energy: -192.674 Base-Backbone interact. energy: -0.362 local terms energy: -229.754845 where: bonds (distance) C4'-P energy: -48.385 bonds (distance) P-C4' energy: -46.310 flat angles C4'-P-C4' energy: -52.634 flat angles P-C4'-P energy: -37.606 tors. eta vs tors. theta energy: -44.820 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -799.494134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.494134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.294134 (E_RNA) where: Base-Base interactions energy: -434.905 where: short stacking energy: -172.412 Base-Backbone interact. energy: -1.911 local terms energy: -229.478993 where: bonds (distance) C4'-P energy: -48.705 bonds (distance) P-C4' energy: -58.453 flat angles C4'-P-C4' energy: -50.560 flat angles P-C4'-P energy: -35.320 tors. eta vs tors. theta energy: -36.441 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -756.293238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.293238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.293238 (E_RNA) where: Base-Base interactions energy: -417.731 where: short stacking energy: -172.660 Base-Backbone interact. energy: 0.961 local terms energy: -204.523374 where: bonds (distance) C4'-P energy: -41.709 bonds (distance) P-C4' energy: -56.831 flat angles C4'-P-C4' energy: -43.851 flat angles P-C4'-P energy: -20.673 tors. eta vs tors. theta energy: -41.459 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -717.266619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.266619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.866619 (E_RNA) where: Base-Base interactions energy: -379.241 where: short stacking energy: -155.152 Base-Backbone interact. energy: -1.333 local terms energy: -205.292653 where: bonds (distance) C4'-P energy: -50.138 bonds (distance) P-C4' energy: -54.703 flat angles C4'-P-C4' energy: -46.713 flat angles P-C4'-P energy: -28.119 tors. eta vs tors. theta energy: -25.620 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -1062.328099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.328099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.328099 (E_RNA) where: Base-Base interactions energy: -651.360 where: short stacking energy: -256.196 Base-Backbone interact. energy: -1.876 local terms energy: -274.091688 where: bonds (distance) C4'-P energy: -46.376 bonds (distance) P-C4' energy: -55.113 flat angles C4'-P-C4' energy: -55.009 flat angles P-C4'-P energy: -41.286 tors. eta vs tors. theta energy: -76.307 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -1006.739165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.739165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.539165 (E_RNA) where: Base-Base interactions energy: -581.422 where: short stacking energy: -257.851 Base-Backbone interact. energy: 0.745 local terms energy: -292.862208 where: bonds (distance) C4'-P energy: -57.446 bonds (distance) P-C4' energy: -55.192 flat angles C4'-P-C4' energy: -63.314 flat angles P-C4'-P energy: -41.679 tors. eta vs tors. theta energy: -75.232 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -960.606702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.606702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.406702 (E_RNA) where: Base-Base interactions energy: -559.539 where: short stacking energy: -247.436 Base-Backbone interact. energy: -0.867 local terms energy: -267.000201 where: bonds (distance) C4'-P energy: -50.645 bonds (distance) P-C4' energy: -48.876 flat angles C4'-P-C4' energy: -59.563 flat angles P-C4'-P energy: -40.274 tors. eta vs tors. theta energy: -67.643 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -950.368226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.368226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.368226 (E_RNA) where: Base-Base interactions energy: -546.815 where: short stacking energy: -237.455 Base-Backbone interact. energy: -0.685 local terms energy: -267.868157 where: bonds (distance) C4'-P energy: -52.681 bonds (distance) P-C4' energy: -50.755 flat angles C4'-P-C4' energy: -57.390 flat angles P-C4'-P energy: -36.241 tors. eta vs tors. theta energy: -70.801 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -897.763921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.763921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.363921 (E_RNA) where: Base-Base interactions energy: -524.091 where: short stacking energy: -228.212 Base-Backbone interact. energy: -0.716 local terms energy: -241.557325 where: bonds (distance) C4'-P energy: -39.457 bonds (distance) P-C4' energy: -50.099 flat angles C4'-P-C4' energy: -64.222 flat angles P-C4'-P energy: -33.321 tors. eta vs tors. theta energy: -54.459 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -868.567295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.567295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.567295 (E_RNA) where: Base-Base interactions energy: -483.624 where: short stacking energy: -214.755 Base-Backbone interact. energy: -2.230 local terms energy: -247.713381 where: bonds (distance) C4'-P energy: -46.262 bonds (distance) P-C4' energy: -46.272 flat angles C4'-P-C4' energy: -53.612 flat angles P-C4'-P energy: -39.868 tors. eta vs tors. theta energy: -61.699 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -808.916447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.916447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.716447 (E_RNA) where: Base-Base interactions energy: -440.799 where: short stacking energy: -194.299 Base-Backbone interact. energy: -1.245 local terms energy: -233.671843 where: bonds (distance) C4'-P energy: -44.587 bonds (distance) P-C4' energy: -53.497 flat angles C4'-P-C4' energy: -52.930 flat angles P-C4'-P energy: -32.269 tors. eta vs tors. theta energy: -50.390 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -769.966736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.966736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.566736 (E_RNA) where: Base-Base interactions energy: -422.858 where: short stacking energy: -172.052 Base-Backbone interact. energy: 0.860 local terms energy: -216.568486 where: bonds (distance) C4'-P energy: -50.337 bonds (distance) P-C4' energy: -42.438 flat angles C4'-P-C4' energy: -48.865 flat angles P-C4'-P energy: -32.911 tors. eta vs tors. theta energy: -42.016 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -747.758153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.758153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.758153 (E_RNA) where: Base-Base interactions energy: -395.613 where: short stacking energy: -163.030 Base-Backbone interact. energy: -1.995 local terms energy: -215.150006 where: bonds (distance) C4'-P energy: -41.325 bonds (distance) P-C4' energy: -59.780 flat angles C4'-P-C4' energy: -57.582 flat angles P-C4'-P energy: -28.500 tors. eta vs tors. theta energy: -27.963 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -707.747643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.747643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.947643 (E_RNA) where: Base-Base interactions energy: -376.795 where: short stacking energy: -163.426 Base-Backbone interact. energy: -0.554 local terms energy: -202.598547 where: bonds (distance) C4'-P energy: -35.002 bonds (distance) P-C4' energy: -56.108 flat angles C4'-P-C4' energy: -48.902 flat angles P-C4'-P energy: -29.000 tors. eta vs tors. theta energy: -33.587 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -1039.703773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.703773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.903773 (E_RNA) where: Base-Base interactions energy: -621.280 where: short stacking energy: -267.431 Base-Backbone interact. energy: 0.308 local terms energy: -281.931973 where: bonds (distance) C4'-P energy: -45.316 bonds (distance) P-C4' energy: -55.600 flat angles C4'-P-C4' energy: -63.866 flat angles P-C4'-P energy: -44.209 tors. eta vs tors. theta energy: -72.940 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -1010.578757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.578757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.778757 (E_RNA) where: Base-Base interactions energy: -579.010 where: short stacking energy: -265.989 Base-Backbone interact. energy: -0.353 local terms energy: -294.415016 where: bonds (distance) C4'-P energy: -50.091 bonds (distance) P-C4' energy: -56.713 flat angles C4'-P-C4' energy: -62.215 flat angles P-C4'-P energy: -43.772 tors. eta vs tors. theta energy: -81.624 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -1011.059218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.059218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.259218 (E_RNA) where: Base-Base interactions energy: -586.140 where: short stacking energy: -254.323 Base-Backbone interact. energy: -0.700 local terms energy: -287.418478 where: bonds (distance) C4'-P energy: -53.961 bonds (distance) P-C4' energy: -52.819 flat angles C4'-P-C4' energy: -61.985 flat angles P-C4'-P energy: -40.233 tors. eta vs tors. theta energy: -78.421 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -956.818213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.818213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.818213 (E_RNA) where: Base-Base interactions energy: -562.368 where: short stacking energy: -238.371 Base-Backbone interact. energy: -2.288 local terms energy: -257.161736 where: bonds (distance) C4'-P energy: -53.500 bonds (distance) P-C4' energy: -41.160 flat angles C4'-P-C4' energy: -61.148 flat angles P-C4'-P energy: -38.609 tors. eta vs tors. theta energy: -62.745 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -898.641517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.641517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.641517 (E_RNA) where: Base-Base interactions energy: -485.070 where: short stacking energy: -220.913 Base-Backbone interact. energy: 0.120 local terms energy: -278.690798 where: bonds (distance) C4'-P energy: -52.356 bonds (distance) P-C4' energy: -55.768 flat angles C4'-P-C4' energy: -60.409 flat angles P-C4'-P energy: -42.354 tors. eta vs tors. theta energy: -67.803 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -912.657587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.657587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.257587 (E_RNA) where: Base-Base interactions energy: -503.932 where: short stacking energy: -224.185 Base-Backbone interact. energy: -0.344 local terms energy: -276.981779 where: bonds (distance) C4'-P energy: -48.863 bonds (distance) P-C4' energy: -57.490 flat angles C4'-P-C4' energy: -60.293 flat angles P-C4'-P energy: -40.194 tors. eta vs tors. theta energy: -70.143 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -773.782918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.782918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.982918 (E_RNA) where: Base-Base interactions energy: -427.266 where: short stacking energy: -193.238 Base-Backbone interact. energy: 9.097 local terms energy: -218.814492 where: bonds (distance) C4'-P energy: -54.866 bonds (distance) P-C4' energy: -35.023 flat angles C4'-P-C4' energy: -46.989 flat angles P-C4'-P energy: -34.425 tors. eta vs tors. theta energy: -47.512 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -789.532443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.532443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.332443 (E_RNA) where: Base-Base interactions energy: -436.258 where: short stacking energy: -197.025 Base-Backbone interact. energy: -0.392 local terms energy: -219.682148 where: bonds (distance) C4'-P energy: -33.967 bonds (distance) P-C4' energy: -53.260 flat angles C4'-P-C4' energy: -58.089 flat angles P-C4'-P energy: -27.701 tors. eta vs tors. theta energy: -46.665 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -769.733480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.733480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.933480 (E_RNA) where: Base-Base interactions energy: -427.628 where: short stacking energy: -172.381 Base-Backbone interact. energy: 0.814 local terms energy: -215.119219 where: bonds (distance) C4'-P energy: -44.009 bonds (distance) P-C4' energy: -46.135 flat angles C4'-P-C4' energy: -51.418 flat angles P-C4'-P energy: -34.886 tors. eta vs tors. theta energy: -38.671 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -705.307408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.307408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.707408 (E_RNA) where: Base-Base interactions energy: -383.028 where: short stacking energy: -151.246 Base-Backbone interact. energy: 2.096 local terms energy: -194.775274 where: bonds (distance) C4'-P energy: -37.604 bonds (distance) P-C4' energy: -39.749 flat angles C4'-P-C4' energy: -48.039 flat angles P-C4'-P energy: -25.787 tors. eta vs tors. theta energy: -43.598 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -1063.001313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.001313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.001313 (E_RNA) where: Base-Base interactions energy: -635.871 where: short stacking energy: -262.304 Base-Backbone interact. energy: -0.093 local terms energy: -292.037070 where: bonds (distance) C4'-P energy: -49.327 bonds (distance) P-C4' energy: -55.229 flat angles C4'-P-C4' energy: -67.297 flat angles P-C4'-P energy: -47.838 tors. eta vs tors. theta energy: -72.347 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -997.897972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.897972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.097972 (E_RNA) where: Base-Base interactions energy: -556.767 where: short stacking energy: -257.500 Base-Backbone interact. energy: -0.913 local terms energy: -303.417831 where: bonds (distance) C4'-P energy: -54.059 bonds (distance) P-C4' energy: -64.019 flat angles C4'-P-C4' energy: -60.125 flat angles P-C4'-P energy: -37.733 tors. eta vs tors. theta energy: -87.482 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -1014.095521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.095521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.695521 (E_RNA) where: Base-Base interactions energy: -609.098 where: short stacking energy: -263.769 Base-Backbone interact. energy: 4.095 local terms energy: -277.692652 where: bonds (distance) C4'-P energy: -52.581 bonds (distance) P-C4' energy: -53.271 flat angles C4'-P-C4' energy: -58.897 flat angles P-C4'-P energy: -37.183 tors. eta vs tors. theta energy: -75.761 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -969.577437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.577437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.577437 (E_RNA) where: Base-Base interactions energy: -574.331 where: short stacking energy: -245.505 Base-Backbone interact. energy: -0.497 local terms energy: -259.748986 where: bonds (distance) C4'-P energy: -48.238 bonds (distance) P-C4' energy: -52.488 flat angles C4'-P-C4' energy: -56.893 flat angles P-C4'-P energy: -42.831 tors. eta vs tors. theta energy: -59.300 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -900.434336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.434336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.234336 (E_RNA) where: Base-Base interactions energy: -501.372 where: short stacking energy: -221.753 Base-Backbone interact. energy: -0.078 local terms energy: -265.784335 where: bonds (distance) C4'-P energy: -51.927 bonds (distance) P-C4' energy: -49.262 flat angles C4'-P-C4' energy: -54.962 flat angles P-C4'-P energy: -44.030 tors. eta vs tors. theta energy: -65.604 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -862.058884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.058884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.258884 (E_RNA) where: Base-Base interactions energy: -487.890 where: short stacking energy: -205.212 Base-Backbone interact. energy: 1.099 local terms energy: -238.467774 where: bonds (distance) C4'-P energy: -47.425 bonds (distance) P-C4' energy: -45.006 flat angles C4'-P-C4' energy: -54.279 flat angles P-C4'-P energy: -43.791 tors. eta vs tors. theta energy: -47.968 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -850.306540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.306540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.306540 (E_RNA) where: Base-Base interactions energy: -472.859 where: short stacking energy: -191.352 Base-Backbone interact. energy: -1.547 local terms energy: -240.900648 where: bonds (distance) C4'-P energy: -54.436 bonds (distance) P-C4' energy: -50.791 flat angles C4'-P-C4' energy: -50.570 flat angles P-C4'-P energy: -37.986 tors. eta vs tors. theta energy: -47.117 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -751.978092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.978092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.978092 (E_RNA) where: Base-Base interactions energy: -395.929 where: short stacking energy: -170.126 Base-Backbone interact. energy: -1.310 local terms energy: -219.738935 where: bonds (distance) C4'-P energy: -45.756 bonds (distance) P-C4' energy: -42.283 flat angles C4'-P-C4' energy: -58.003 flat angles P-C4'-P energy: -36.109 tors. eta vs tors. theta energy: -37.588 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -747.140526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.140526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.140526 (E_RNA) where: Base-Base interactions energy: -403.432 where: short stacking energy: -170.727 Base-Backbone interact. energy: 0.148 local terms energy: -208.856804 where: bonds (distance) C4'-P energy: -43.018 bonds (distance) P-C4' energy: -42.062 flat angles C4'-P-C4' energy: -54.540 flat angles P-C4'-P energy: -28.726 tors. eta vs tors. theta energy: -40.511 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -695.386551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.386551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.786551 (E_RNA) where: Base-Base interactions energy: -375.781 where: short stacking energy: -153.652 Base-Backbone interact. energy: 5.969 local terms energy: -195.974581 where: bonds (distance) C4'-P energy: -45.269 bonds (distance) P-C4' energy: -50.093 flat angles C4'-P-C4' energy: -42.599 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -35.727 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -1107.661307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.661307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.861307 (E_RNA) where: Base-Base interactions energy: -672.816 where: short stacking energy: -290.608 Base-Backbone interact. energy: -1.792 local terms energy: -296.253000 where: bonds (distance) C4'-P energy: -61.547 bonds (distance) P-C4' energy: -63.989 flat angles C4'-P-C4' energy: -56.579 flat angles P-C4'-P energy: -39.346 tors. eta vs tors. theta energy: -74.792 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -1026.834514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.834514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.034514 (E_RNA) where: Base-Base interactions energy: -602.857 where: short stacking energy: -269.861 Base-Backbone interact. energy: -1.199 local terms energy: -285.978224 where: bonds (distance) C4'-P energy: -44.440 bonds (distance) P-C4' energy: -54.794 flat angles C4'-P-C4' energy: -61.984 flat angles P-C4'-P energy: -44.971 tors. eta vs tors. theta energy: -79.789 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -1015.750141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.750141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.750141 (E_RNA) where: Base-Base interactions energy: -603.041 where: short stacking energy: -252.594 Base-Backbone interact. energy: -0.978 local terms energy: -276.731126 where: bonds (distance) C4'-P energy: -48.430 bonds (distance) P-C4' energy: -60.172 flat angles C4'-P-C4' energy: -59.319 flat angles P-C4'-P energy: -34.598 tors. eta vs tors. theta energy: -74.212 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -970.234469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.234469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.234469 (E_RNA) where: Base-Base interactions energy: -559.540 where: short stacking energy: -252.423 Base-Backbone interact. energy: -0.693 local terms energy: -275.000992 where: bonds (distance) C4'-P energy: -50.303 bonds (distance) P-C4' energy: -45.799 flat angles C4'-P-C4' energy: -57.475 flat angles P-C4'-P energy: -46.808 tors. eta vs tors. theta energy: -74.616 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -884.250807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.250807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.250807 (E_RNA) where: Base-Base interactions energy: -493.031 where: short stacking energy: -230.822 Base-Backbone interact. energy: -1.479 local terms energy: -254.740894 where: bonds (distance) C4'-P energy: -54.554 bonds (distance) P-C4' energy: -54.482 flat angles C4'-P-C4' energy: -60.602 flat angles P-C4'-P energy: -33.122 tors. eta vs tors. theta energy: -51.981 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -839.846951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.846951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.046951 (E_RNA) where: Base-Base interactions energy: -483.575 where: short stacking energy: -208.515 Base-Backbone interact. energy: 0.505 local terms energy: -219.976652 where: bonds (distance) C4'-P energy: -35.192 bonds (distance) P-C4' energy: -42.827 flat angles C4'-P-C4' energy: -54.852 flat angles P-C4'-P energy: -30.976 tors. eta vs tors. theta energy: -56.129 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -777.043798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.043798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.243798 (E_RNA) where: Base-Base interactions energy: -405.906 where: short stacking energy: -169.560 Base-Backbone interact. energy: 1.150 local terms energy: -235.487168 where: bonds (distance) C4'-P energy: -45.591 bonds (distance) P-C4' energy: -51.709 flat angles C4'-P-C4' energy: -55.169 flat angles P-C4'-P energy: -40.734 tors. eta vs tors. theta energy: -42.285 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -781.466187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.466187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.266187 (E_RNA) where: Base-Base interactions energy: -427.773 where: short stacking energy: -177.214 Base-Backbone interact. energy: 0.387 local terms energy: -220.879977 where: bonds (distance) C4'-P energy: -52.579 bonds (distance) P-C4' energy: -51.605 flat angles C4'-P-C4' energy: -53.433 flat angles P-C4'-P energy: -26.029 tors. eta vs tors. theta energy: -37.234 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -754.889986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.889986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.489986 (E_RNA) where: Base-Base interactions energy: -401.381 where: short stacking energy: -173.056 Base-Backbone interact. energy: -0.443 local terms energy: -221.666019 where: bonds (distance) C4'-P energy: -34.987 bonds (distance) P-C4' energy: -49.591 flat angles C4'-P-C4' energy: -52.429 flat angles P-C4'-P energy: -39.871 tors. eta vs tors. theta energy: -44.788 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -701.437283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.437283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.437283 (E_RNA) where: Base-Base interactions energy: -374.904 where: short stacking energy: -134.592 Base-Backbone interact. energy: -1.558 local terms energy: -189.974609 where: bonds (distance) C4'-P energy: -38.749 bonds (distance) P-C4' energy: -46.206 flat angles C4'-P-C4' energy: -44.025 flat angles P-C4'-P energy: -32.903 tors. eta vs tors. theta energy: -28.092 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -1064.918941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.918941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.118941 (E_RNA) where: Base-Base interactions energy: -635.084 where: short stacking energy: -274.740 Base-Backbone interact. energy: 0.197 local terms energy: -293.231563 where: bonds (distance) C4'-P energy: -58.338 bonds (distance) P-C4' energy: -53.771 flat angles C4'-P-C4' energy: -59.678 flat angles P-C4'-P energy: -43.652 tors. eta vs tors. theta energy: -77.793 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -1020.565255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.565255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.565255 (E_RNA) where: Base-Base interactions energy: -598.747 where: short stacking energy: -257.175 Base-Backbone interact. energy: -0.527 local terms energy: -286.291280 where: bonds (distance) C4'-P energy: -47.781 bonds (distance) P-C4' energy: -54.606 flat angles C4'-P-C4' energy: -71.501 flat angles P-C4'-P energy: -35.779 tors. eta vs tors. theta energy: -76.625 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -975.763483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.763483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.763483 (E_RNA) where: Base-Base interactions energy: -557.201 where: short stacking energy: -236.767 Base-Backbone interact. energy: -0.645 local terms energy: -282.917654 where: bonds (distance) C4'-P energy: -53.217 bonds (distance) P-C4' energy: -50.284 flat angles C4'-P-C4' energy: -62.448 flat angles P-C4'-P energy: -40.129 tors. eta vs tors. theta energy: -76.840 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -935.818291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.818291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.018291 (E_RNA) where: Base-Base interactions energy: -529.471 where: short stacking energy: -225.185 Base-Backbone interact. energy: -1.550 local terms energy: -267.997569 where: bonds (distance) C4'-P energy: -45.822 bonds (distance) P-C4' energy: -54.807 flat angles C4'-P-C4' energy: -64.790 flat angles P-C4'-P energy: -43.281 tors. eta vs tors. theta energy: -59.297 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -877.477208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.477208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.877208 (E_RNA) where: Base-Base interactions energy: -497.682 where: short stacking energy: -225.739 Base-Backbone interact. energy: -0.594 local terms energy: -249.601804 where: bonds (distance) C4'-P energy: -54.962 bonds (distance) P-C4' energy: -47.074 flat angles C4'-P-C4' energy: -50.517 flat angles P-C4'-P energy: -38.615 tors. eta vs tors. theta energy: -58.435 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -840.843218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.843218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.243218 (E_RNA) where: Base-Base interactions energy: -465.743 where: short stacking energy: -206.827 Base-Backbone interact. energy: -1.290 local terms energy: -244.210251 where: bonds (distance) C4'-P energy: -48.163 bonds (distance) P-C4' energy: -45.365 flat angles C4'-P-C4' energy: -54.259 flat angles P-C4'-P energy: -39.643 tors. eta vs tors. theta energy: -56.781 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -785.865827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.865827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.465827 (E_RNA) where: Base-Base interactions energy: -430.890 where: short stacking energy: -176.019 Base-Backbone interact. energy: -0.652 local terms energy: -222.924198 where: bonds (distance) C4'-P energy: -53.477 bonds (distance) P-C4' energy: -36.289 flat angles C4'-P-C4' energy: -48.416 flat angles P-C4'-P energy: -42.497 tors. eta vs tors. theta energy: -42.246 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -770.935898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.935898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.735898 (E_RNA) where: Base-Base interactions energy: -422.419 where: short stacking energy: -181.570 Base-Backbone interact. energy: -0.326 local terms energy: -214.990651 where: bonds (distance) C4'-P energy: -43.753 bonds (distance) P-C4' energy: -46.885 flat angles C4'-P-C4' energy: -49.037 flat angles P-C4'-P energy: -29.799 tors. eta vs tors. theta energy: -45.517 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -735.779678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.779678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.779678 (E_RNA) where: Base-Base interactions energy: -397.753 where: short stacking energy: -161.189 Base-Backbone interact. energy: -0.615 local terms energy: -202.411202 where: bonds (distance) C4'-P energy: -54.132 bonds (distance) P-C4' energy: -42.913 flat angles C4'-P-C4' energy: -36.772 flat angles P-C4'-P energy: -30.851 tors. eta vs tors. theta energy: -37.743 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -721.152332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.152332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.152332 (E_RNA) where: Base-Base interactions energy: -374.693 where: short stacking energy: -157.081 Base-Backbone interact. energy: 0.496 local terms energy: -211.955898 where: bonds (distance) C4'-P energy: -35.620 bonds (distance) P-C4' energy: -56.683 flat angles C4'-P-C4' energy: -54.401 flat angles P-C4'-P energy: -33.736 tors. eta vs tors. theta energy: -31.516 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -1062.188689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.188689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.988689 (E_RNA) where: Base-Base interactions energy: -641.836 where: short stacking energy: -262.863 Base-Backbone interact. energy: -1.042 local terms energy: -286.110239 where: bonds (distance) C4'-P energy: -55.695 bonds (distance) P-C4' energy: -56.549 flat angles C4'-P-C4' energy: -62.554 flat angles P-C4'-P energy: -37.296 tors. eta vs tors. theta energy: -74.016 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -1009.030656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.030656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.030656 (E_RNA) where: Base-Base interactions energy: -596.670 where: short stacking energy: -272.493 Base-Backbone interact. energy: 0.118 local terms energy: -277.479387 where: bonds (distance) C4'-P energy: -46.152 bonds (distance) P-C4' energy: -53.380 flat angles C4'-P-C4' energy: -58.951 flat angles P-C4'-P energy: -40.497 tors. eta vs tors. theta energy: -78.500 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -981.703452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.703452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.703452 (E_RNA) where: Base-Base interactions energy: -565.875 where: short stacking energy: -250.449 Base-Backbone interact. energy: -0.063 local terms energy: -280.765700 where: bonds (distance) C4'-P energy: -52.985 bonds (distance) P-C4' energy: -48.922 flat angles C4'-P-C4' energy: -64.580 flat angles P-C4'-P energy: -40.289 tors. eta vs tors. theta energy: -73.990 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -965.490269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.490269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.290269 (E_RNA) where: Base-Base interactions energy: -552.696 where: short stacking energy: -243.083 Base-Backbone interact. energy: -0.174 local terms energy: -279.420337 where: bonds (distance) C4'-P energy: -53.659 bonds (distance) P-C4' energy: -56.465 flat angles C4'-P-C4' energy: -53.352 flat angles P-C4'-P energy: -41.823 tors. eta vs tors. theta energy: -74.121 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -904.983313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.983313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.583313 (E_RNA) where: Base-Base interactions energy: -528.619 where: short stacking energy: -224.432 Base-Backbone interact. energy: -0.697 local terms energy: -244.267411 where: bonds (distance) C4'-P energy: -46.760 bonds (distance) P-C4' energy: -51.270 flat angles C4'-P-C4' energy: -55.606 flat angles P-C4'-P energy: -35.833 tors. eta vs tors. theta energy: -54.799 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -867.746116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.746116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.546116 (E_RNA) where: Base-Base interactions energy: -497.676 where: short stacking energy: -197.303 Base-Backbone interact. energy: -0.089 local terms energy: -236.781382 where: bonds (distance) C4'-P energy: -41.462 bonds (distance) P-C4' energy: -42.117 flat angles C4'-P-C4' energy: -59.702 flat angles P-C4'-P energy: -35.164 tors. eta vs tors. theta energy: -58.337 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -811.814166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.814166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.014166 (E_RNA) where: Base-Base interactions energy: -439.171 where: short stacking energy: -178.719 Base-Backbone interact. energy: -1.188 local terms energy: -234.655170 where: bonds (distance) C4'-P energy: -43.578 bonds (distance) P-C4' energy: -45.829 flat angles C4'-P-C4' energy: -58.462 flat angles P-C4'-P energy: -40.634 tors. eta vs tors. theta energy: -46.153 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -788.926766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.926766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.726766 (E_RNA) where: Base-Base interactions energy: -419.691 where: short stacking energy: -185.933 Base-Backbone interact. energy: -0.645 local terms energy: -235.390383 where: bonds (distance) C4'-P energy: -50.290 bonds (distance) P-C4' energy: -48.135 flat angles C4'-P-C4' energy: -50.257 flat angles P-C4'-P energy: -39.889 tors. eta vs tors. theta energy: -46.820 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -730.519230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.519230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.119230 (E_RNA) where: Base-Base interactions energy: -397.290 where: short stacking energy: -157.275 Base-Backbone interact. energy: -1.410 local terms energy: -200.418995 where: bonds (distance) C4'-P energy: -46.282 bonds (distance) P-C4' energy: -43.903 flat angles C4'-P-C4' energy: -57.963 flat angles P-C4'-P energy: -25.139 tors. eta vs tors. theta energy: -27.132 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -701.268340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.268340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.068340 (E_RNA) where: Base-Base interactions energy: -367.520 where: short stacking energy: -144.995 Base-Backbone interact. energy: 2.367 local terms energy: -202.915226 where: bonds (distance) C4'-P energy: -40.860 bonds (distance) P-C4' energy: -55.602 flat angles C4'-P-C4' energy: -43.327 flat angles P-C4'-P energy: -31.211 tors. eta vs tors. theta energy: -31.916 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -1059.827502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.827502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.627502 (E_RNA) where: Base-Base interactions energy: -638.468 where: short stacking energy: -253.393 Base-Backbone interact. energy: -0.969 local terms energy: -287.190321 where: bonds (distance) C4'-P energy: -55.062 bonds (distance) P-C4' energy: -59.658 flat angles C4'-P-C4' energy: -57.756 flat angles P-C4'-P energy: -46.177 tors. eta vs tors. theta energy: -68.537 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -992.203823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.203823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.003823 (E_RNA) where: Base-Base interactions energy: -587.292 where: short stacking energy: -269.702 Base-Backbone interact. energy: -0.195 local terms energy: -271.517488 where: bonds (distance) C4'-P energy: -43.623 bonds (distance) P-C4' energy: -54.793 flat angles C4'-P-C4' energy: -58.025 flat angles P-C4'-P energy: -39.964 tors. eta vs tors. theta energy: -75.113 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -1008.686962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.686962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.686962 (E_RNA) where: Base-Base interactions energy: -594.003 where: short stacking energy: -261.514 Base-Backbone interact. energy: 0.047 local terms energy: -279.731253 where: bonds (distance) C4'-P energy: -53.988 bonds (distance) P-C4' energy: -49.298 flat angles C4'-P-C4' energy: -59.672 flat angles P-C4'-P energy: -38.668 tors. eta vs tors. theta energy: -78.105 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -967.508184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.508184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.908184 (E_RNA) where: Base-Base interactions energy: -548.985 where: short stacking energy: -232.732 Base-Backbone interact. energy: 0.914 local terms energy: -289.837539 where: bonds (distance) C4'-P energy: -56.527 bonds (distance) P-C4' energy: -58.365 flat angles C4'-P-C4' energy: -58.249 flat angles P-C4'-P energy: -36.263 tors. eta vs tors. theta energy: -80.433 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -885.400799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.400799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.600799 (E_RNA) where: Base-Base interactions energy: -496.476 where: short stacking energy: -205.713 Base-Backbone interact. energy: 0.944 local terms energy: -253.067977 where: bonds (distance) C4'-P energy: -52.704 bonds (distance) P-C4' energy: -61.410 flat angles C4'-P-C4' energy: -56.217 flat angles P-C4'-P energy: -32.705 tors. eta vs tors. theta energy: -50.031 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -884.723638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.723638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.323638 (E_RNA) where: Base-Base interactions energy: -493.135 where: short stacking energy: -210.660 Base-Backbone interact. energy: -0.996 local terms energy: -259.193038 where: bonds (distance) C4'-P energy: -47.198 bonds (distance) P-C4' energy: -54.542 flat angles C4'-P-C4' energy: -53.676 flat angles P-C4'-P energy: -35.506 tors. eta vs tors. theta energy: -68.270 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -820.832688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.832688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.632688 (E_RNA) where: Base-Base interactions energy: -443.590 where: short stacking energy: -202.121 Base-Backbone interact. energy: -0.645 local terms energy: -243.398272 where: bonds (distance) C4'-P energy: -40.764 bonds (distance) P-C4' energy: -48.942 flat angles C4'-P-C4' energy: -57.820 flat angles P-C4'-P energy: -40.078 tors. eta vs tors. theta energy: -55.793 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -828.901547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.901547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.901547 (E_RNA) where: Base-Base interactions energy: -447.683 where: short stacking energy: -193.789 Base-Backbone interact. energy: 0.482 local terms energy: -246.701118 where: bonds (distance) C4'-P energy: -47.807 bonds (distance) P-C4' energy: -53.789 flat angles C4'-P-C4' energy: -54.452 flat angles P-C4'-P energy: -34.633 tors. eta vs tors. theta energy: -56.020 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -780.978576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.978576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.778576 (E_RNA) where: Base-Base interactions energy: -433.488 where: short stacking energy: -165.211 Base-Backbone interact. energy: -1.274 local terms energy: -213.017014 where: bonds (distance) C4'-P energy: -44.928 bonds (distance) P-C4' energy: -45.337 flat angles C4'-P-C4' energy: -47.182 flat angles P-C4'-P energy: -37.946 tors. eta vs tors. theta energy: -37.625 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -722.151475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.151475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.951475 (E_RNA) where: Base-Base interactions energy: -385.046 where: short stacking energy: -158.168 Base-Backbone interact. energy: -0.746 local terms energy: -203.159166 where: bonds (distance) C4'-P energy: -48.948 bonds (distance) P-C4' energy: -38.114 flat angles C4'-P-C4' energy: -53.775 flat angles P-C4'-P energy: -18.284 tors. eta vs tors. theta energy: -44.039 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -1082.071935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.071935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.271935 (E_RNA) where: Base-Base interactions energy: -646.778 where: short stacking energy: -274.364 Base-Backbone interact. energy: 0.378 local terms energy: -298.871990 where: bonds (distance) C4'-P energy: -61.151 bonds (distance) P-C4' energy: -55.576 flat angles C4'-P-C4' energy: -59.968 flat angles P-C4'-P energy: -44.873 tors. eta vs tors. theta energy: -77.304 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -999.967437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.967437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.967437 (E_RNA) where: Base-Base interactions energy: -582.917 where: short stacking energy: -270.106 Base-Backbone interact. energy: -0.981 local terms energy: -281.069711 where: bonds (distance) C4'-P energy: -52.173 bonds (distance) P-C4' energy: -50.254 flat angles C4'-P-C4' energy: -62.654 flat angles P-C4'-P energy: -42.206 tors. eta vs tors. theta energy: -73.783 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -995.366365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.366365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.166365 (E_RNA) where: Base-Base interactions energy: -576.707 where: short stacking energy: -257.832 Base-Backbone interact. energy: -1.699 local terms energy: -283.760541 where: bonds (distance) C4'-P energy: -49.404 bonds (distance) P-C4' energy: -57.469 flat angles C4'-P-C4' energy: -61.259 flat angles P-C4'-P energy: -39.526 tors. eta vs tors. theta energy: -76.102 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -991.082924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.082924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.082924 (E_RNA) where: Base-Base interactions energy: -572.631 where: short stacking energy: -244.298 Base-Backbone interact. energy: -1.360 local terms energy: -282.092096 where: bonds (distance) C4'-P energy: -46.395 bonds (distance) P-C4' energy: -65.254 flat angles C4'-P-C4' energy: -58.155 flat angles P-C4'-P energy: -41.222 tors. eta vs tors. theta energy: -71.066 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -884.425789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.425789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.425789 (E_RNA) where: Base-Base interactions energy: -502.541 where: short stacking energy: -219.737 Base-Backbone interact. energy: 0.826 local terms energy: -247.710037 where: bonds (distance) C4'-P energy: -46.244 bonds (distance) P-C4' energy: -53.401 flat angles C4'-P-C4' energy: -57.412 flat angles P-C4'-P energy: -33.799 tors. eta vs tors. theta energy: -56.853 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -859.504895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.504895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.504895 (E_RNA) where: Base-Base interactions energy: -490.711 where: short stacking energy: -218.070 Base-Backbone interact. energy: 0.137 local terms energy: -233.930353 where: bonds (distance) C4'-P energy: -47.925 bonds (distance) P-C4' energy: -47.711 flat angles C4'-P-C4' energy: -55.167 flat angles P-C4'-P energy: -41.205 tors. eta vs tors. theta energy: -41.922 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -818.889125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.889125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.889125 (E_RNA) where: Base-Base interactions energy: -457.115 where: short stacking energy: -190.331 Base-Backbone interact. energy: -0.734 local terms energy: -226.040524 where: bonds (distance) C4'-P energy: -55.624 bonds (distance) P-C4' energy: -54.348 flat angles C4'-P-C4' energy: -42.771 flat angles P-C4'-P energy: -25.084 tors. eta vs tors. theta energy: -48.214 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -796.646181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.646181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.246181 (E_RNA) where: Base-Base interactions energy: -441.472 where: short stacking energy: -193.312 Base-Backbone interact. energy: -0.363 local terms energy: -232.411481 where: bonds (distance) C4'-P energy: -38.690 bonds (distance) P-C4' energy: -54.556 flat angles C4'-P-C4' energy: -51.932 flat angles P-C4'-P energy: -33.650 tors. eta vs tors. theta energy: -53.583 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: 9, replica: 9 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -743.599595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.599595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.199595 (E_RNA) where: Base-Base interactions energy: -398.129 where: short stacking energy: -162.330 Base-Backbone interact. energy: -1.991 local terms energy: -212.080003 where: bonds (distance) C4'-P energy: -43.489 bonds (distance) P-C4' energy: -53.269 flat angles C4'-P-C4' energy: -52.584 flat angles P-C4'-P energy: -24.591 tors. eta vs tors. theta energy: -38.146 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -728.749364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.749364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.549364 (E_RNA) where: Base-Base interactions energy: -380.531 where: short stacking energy: -146.203 Base-Backbone interact. energy: 2.445 local terms energy: -217.463119 where: bonds (distance) C4'-P energy: -38.988 bonds (distance) P-C4' energy: -60.604 flat angles C4'-P-C4' energy: -45.564 flat angles P-C4'-P energy: -46.724 tors. eta vs tors. theta energy: -25.583 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -1078.330201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.330201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.330201 (E_RNA) where: Base-Base interactions energy: -646.054 where: short stacking energy: -269.155 Base-Backbone interact. energy: -1.081 local terms energy: -296.195219 where: bonds (distance) C4'-P energy: -45.561 bonds (distance) P-C4' energy: -65.373 flat angles C4'-P-C4' energy: -63.260 flat angles P-C4'-P energy: -41.407 tors. eta vs tors. theta energy: -80.594 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -1009.117048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.117048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.917048 (E_RNA) where: Base-Base interactions energy: -595.557 where: short stacking energy: -262.023 Base-Backbone interact. energy: -1.723 local terms energy: -278.637327 where: bonds (distance) C4'-P energy: -55.664 bonds (distance) P-C4' energy: -40.420 flat angles C4'-P-C4' energy: -60.683 flat angles P-C4'-P energy: -45.808 tors. eta vs tors. theta energy: -76.064 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -1016.594799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.594799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.394799 (E_RNA) where: Base-Base interactions energy: -584.758 where: short stacking energy: -260.105 Base-Backbone interact. energy: -2.177 local terms energy: -296.459134 where: bonds (distance) C4'-P energy: -50.812 bonds (distance) P-C4' energy: -56.182 flat angles C4'-P-C4' energy: -61.415 flat angles P-C4'-P energy: -49.068 tors. eta vs tors. theta energy: -78.982 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -974.726943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.726943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.726943 (E_RNA) where: Base-Base interactions energy: -591.617 where: short stacking energy: -240.301 Base-Backbone interact. energy: -0.481 local terms energy: -247.628654 where: bonds (distance) C4'-P energy: -44.463 bonds (distance) P-C4' energy: -49.608 flat angles C4'-P-C4' energy: -44.827 flat angles P-C4'-P energy: -35.064 tors. eta vs tors. theta energy: -73.666 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -892.222934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.222934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.022934 (E_RNA) where: Base-Base interactions energy: -514.476 where: short stacking energy: -210.531 Base-Backbone interact. energy: -1.156 local terms energy: -243.390568 where: bonds (distance) C4'-P energy: -51.971 bonds (distance) P-C4' energy: -54.883 flat angles C4'-P-C4' energy: -52.613 flat angles P-C4'-P energy: -34.954 tors. eta vs tors. theta energy: -48.969 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -860.349248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.349248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.549248 (E_RNA) where: Base-Base interactions energy: -494.731 where: short stacking energy: -216.210 Base-Backbone interact. energy: 0.027 local terms energy: -228.844664 where: bonds (distance) C4'-P energy: -47.658 bonds (distance) P-C4' energy: -40.678 flat angles C4'-P-C4' energy: -54.001 flat angles P-C4'-P energy: -27.341 tors. eta vs tors. theta energy: -59.166 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -843.223886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.223886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.223886 (E_RNA) where: Base-Base interactions energy: -469.932 where: short stacking energy: -184.311 Base-Backbone interact. energy: -1.033 local terms energy: -237.259009 where: bonds (distance) C4'-P energy: -52.634 bonds (distance) P-C4' energy: -44.843 flat angles C4'-P-C4' energy: -55.476 flat angles P-C4'-P energy: -33.176 tors. eta vs tors. theta energy: -51.129 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -814.653539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.653539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.453539 (E_RNA) where: Base-Base interactions energy: -447.289 where: short stacking energy: -196.227 Base-Backbone interact. energy: -0.602 local terms energy: -233.562170 where: bonds (distance) C4'-P energy: -55.523 bonds (distance) P-C4' energy: -46.326 flat angles C4'-P-C4' energy: -47.285 flat angles P-C4'-P energy: -30.852 tors. eta vs tors. theta energy: -53.577 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -732.433955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.433955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.233955 (E_RNA) where: Base-Base interactions energy: -385.640 where: short stacking energy: -158.953 Base-Backbone interact. energy: -1.128 local terms energy: -212.466447 where: bonds (distance) C4'-P energy: -50.032 bonds (distance) P-C4' energy: -54.773 flat angles C4'-P-C4' energy: -41.607 flat angles P-C4'-P energy: -35.377 tors. eta vs tors. theta energy: -30.677 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -716.361733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.361733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.561733 (E_RNA) where: Base-Base interactions energy: -396.392 where: short stacking energy: -153.158 Base-Backbone interact. energy: -0.258 local terms energy: -182.911939 where: bonds (distance) C4'-P energy: -37.154 bonds (distance) P-C4' energy: -42.305 flat angles C4'-P-C4' energy: -50.239 flat angles P-C4'-P energy: -15.893 tors. eta vs tors. theta energy: -37.321 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -1065.341416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.341416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.141416 (E_RNA) where: Base-Base interactions energy: -640.229 where: short stacking energy: -243.325 Base-Backbone interact. energy: -0.743 local terms energy: -291.170081 where: bonds (distance) C4'-P energy: -54.990 bonds (distance) P-C4' energy: -56.896 flat angles C4'-P-C4' energy: -60.847 flat angles P-C4'-P energy: -47.969 tors. eta vs tors. theta energy: -70.468 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -1032.805179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.805179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.605180 (E_RNA) where: Base-Base interactions energy: -618.940 where: short stacking energy: -260.342 Base-Backbone interact. energy: 0.469 local terms energy: -281.134712 where: bonds (distance) C4'-P energy: -55.632 bonds (distance) P-C4' energy: -46.820 flat angles C4'-P-C4' energy: -63.411 flat angles P-C4'-P energy: -37.481 tors. eta vs tors. theta energy: -77.790 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -971.607853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.607853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.607853 (E_RNA) where: Base-Base interactions energy: -568.892 where: short stacking energy: -240.284 Base-Backbone interact. energy: -1.017 local terms energy: -266.699296 where: bonds (distance) C4'-P energy: -51.166 bonds (distance) P-C4' energy: -55.112 flat angles C4'-P-C4' energy: -57.835 flat angles P-C4'-P energy: -39.997 tors. eta vs tors. theta energy: -62.589 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -977.497262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.497262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.697262 (E_RNA) where: Base-Base interactions energy: -559.897 where: short stacking energy: -239.379 Base-Backbone interact. energy: 1.304 local terms energy: -282.103876 where: bonds (distance) C4'-P energy: -56.019 bonds (distance) P-C4' energy: -56.338 flat angles C4'-P-C4' energy: -56.473 flat angles P-C4'-P energy: -40.806 tors. eta vs tors. theta energy: -72.468 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -915.438854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.438854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.438854 (E_RNA) where: Base-Base interactions energy: -521.997 where: short stacking energy: -229.084 Base-Backbone interact. energy: 3.885 local terms energy: -262.326574 where: bonds (distance) C4'-P energy: -47.554 bonds (distance) P-C4' energy: -60.138 flat angles C4'-P-C4' energy: -56.388 flat angles P-C4'-P energy: -35.135 tors. eta vs tors. theta energy: -63.110 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -870.439572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.439572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.839572 (E_RNA) where: Base-Base interactions energy: -501.287 where: short stacking energy: -219.343 Base-Backbone interact. energy: 1.919 local terms energy: -241.471554 where: bonds (distance) C4'-P energy: -41.107 bonds (distance) P-C4' energy: -47.203 flat angles C4'-P-C4' energy: -59.995 flat angles P-C4'-P energy: -42.852 tors. eta vs tors. theta energy: -50.314 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -855.177877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.177877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.777877 (E_RNA) where: Base-Base interactions energy: -482.629 where: short stacking energy: -208.205 Base-Backbone interact. energy: 0.371 local terms energy: -241.519394 where: bonds (distance) C4'-P energy: -51.013 bonds (distance) P-C4' energy: -53.762 flat angles C4'-P-C4' energy: -55.104 flat angles P-C4'-P energy: -27.563 tors. eta vs tors. theta energy: -54.079 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -772.636420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.636420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.436420 (E_RNA) where: Base-Base interactions energy: -413.373 where: short stacking energy: -179.669 Base-Backbone interact. energy: -0.679 local terms energy: -225.384543 where: bonds (distance) C4'-P energy: -45.716 bonds (distance) P-C4' energy: -49.236 flat angles C4'-P-C4' energy: -49.841 flat angles P-C4'-P energy: -33.528 tors. eta vs tors. theta energy: -47.063 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -760.912057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.912057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.712057 (E_RNA) where: Base-Base interactions energy: -408.249 where: short stacking energy: -159.445 Base-Backbone interact. energy: -1.786 local terms energy: -217.677124 where: bonds (distance) C4'-P energy: -50.036 bonds (distance) P-C4' energy: -46.589 flat angles C4'-P-C4' energy: -53.671 flat angles P-C4'-P energy: -31.611 tors. eta vs tors. theta energy: -35.769 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -729.445521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.445521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.245521 (E_RNA) where: Base-Base interactions energy: -387.955 where: short stacking energy: -164.120 Base-Backbone interact. energy: 1.170 local terms energy: -209.460223 where: bonds (distance) C4'-P energy: -48.338 bonds (distance) P-C4' energy: -41.147 flat angles C4'-P-C4' energy: -51.258 flat angles P-C4'-P energy: -29.949 tors. eta vs tors. theta energy: -38.768 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -1078.371194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.371194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.371194 (E_RNA) where: Base-Base interactions energy: -658.672 where: short stacking energy: -260.868 Base-Backbone interact. energy: -2.749 local terms energy: -281.949862 where: bonds (distance) C4'-P energy: -56.757 bonds (distance) P-C4' energy: -54.520 flat angles C4'-P-C4' energy: -59.361 flat angles P-C4'-P energy: -38.539 tors. eta vs tors. theta energy: -72.773 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -1018.068447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.068447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.468447 (E_RNA) where: Base-Base interactions energy: -601.717 where: short stacking energy: -264.472 Base-Backbone interact. energy: -0.447 local terms energy: -286.303501 where: bonds (distance) C4'-P energy: -51.782 bonds (distance) P-C4' energy: -58.586 flat angles C4'-P-C4' energy: -55.893 flat angles P-C4'-P energy: -37.479 tors. eta vs tors. theta energy: -82.564 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -1000.945046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.945046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.145046 (E_RNA) where: Base-Base interactions energy: -584.061 where: short stacking energy: -262.076 Base-Backbone interact. energy: -0.398 local terms energy: -279.685480 where: bonds (distance) C4'-P energy: -47.508 bonds (distance) P-C4' energy: -51.374 flat angles C4'-P-C4' energy: -62.151 flat angles P-C4'-P energy: -40.104 tors. eta vs tors. theta energy: -78.547 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -954.124037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.124037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.324037 (E_RNA) where: Base-Base interactions energy: -536.522 where: short stacking energy: -218.409 Base-Backbone interact. energy: -0.889 local terms energy: -279.913254 where: bonds (distance) C4'-P energy: -60.304 bonds (distance) P-C4' energy: -53.571 flat angles C4'-P-C4' energy: -58.004 flat angles P-C4'-P energy: -42.126 tors. eta vs tors. theta energy: -65.907 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -860.934102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.934102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.134102 (E_RNA) where: Base-Base interactions energy: -475.164 where: short stacking energy: -206.984 Base-Backbone interact. energy: -0.164 local terms energy: -248.805343 where: bonds (distance) C4'-P energy: -49.145 bonds (distance) P-C4' energy: -47.276 flat angles C4'-P-C4' energy: -57.987 flat angles P-C4'-P energy: -33.012 tors. eta vs tors. theta energy: -61.385 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -840.611291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.611291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.211291 (E_RNA) where: Base-Base interactions energy: -472.007 where: short stacking energy: -193.186 Base-Backbone interact. energy: 1.520 local terms energy: -238.724743 where: bonds (distance) C4'-P energy: -49.407 bonds (distance) P-C4' energy: -52.639 flat angles C4'-P-C4' energy: -57.597 flat angles P-C4'-P energy: -28.789 tors. eta vs tors. theta energy: -50.293 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -869.427479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.427479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.627479 (E_RNA) where: Base-Base interactions energy: -479.772 where: short stacking energy: -214.783 Base-Backbone interact. energy: -0.828 local terms energy: -252.028042 where: bonds (distance) C4'-P energy: -53.521 bonds (distance) P-C4' energy: -43.928 flat angles C4'-P-C4' energy: -61.176 flat angles P-C4'-P energy: -34.754 tors. eta vs tors. theta energy: -58.648 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -807.204727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.204727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.404727 (E_RNA) where: Base-Base interactions energy: -445.042 where: short stacking energy: -194.570 Base-Backbone interact. energy: -3.417 local terms energy: -230.946356 where: bonds (distance) C4'-P energy: -46.195 bonds (distance) P-C4' energy: -51.543 flat angles C4'-P-C4' energy: -47.540 flat angles P-C4'-P energy: -40.739 tors. eta vs tors. theta energy: -44.930 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -739.110522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.110522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.310522 (E_RNA) where: Base-Base interactions energy: -384.717 where: short stacking energy: -164.346 Base-Backbone interact. energy: -0.951 local terms energy: -216.642344 where: bonds (distance) C4'-P energy: -48.840 bonds (distance) P-C4' energy: -49.715 flat angles C4'-P-C4' energy: -52.717 flat angles P-C4'-P energy: -27.738 tors. eta vs tors. theta energy: -37.632 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -710.572685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.572685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.372685 (E_RNA) where: Base-Base interactions energy: -379.357 where: short stacking energy: -155.382 Base-Backbone interact. energy: -1.731 local terms energy: -196.283977 where: bonds (distance) C4'-P energy: -45.725 bonds (distance) P-C4' energy: -46.532 flat angles C4'-P-C4' energy: -43.155 flat angles P-C4'-P energy: -31.052 tors. eta vs tors. theta energy: -29.819 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -1068.938668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.938668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.738668 (E_RNA) where: Base-Base interactions energy: -641.506 where: short stacking energy: -268.613 Base-Backbone interact. energy: 0.807 local terms energy: -295.038898 where: bonds (distance) C4'-P energy: -45.030 bonds (distance) P-C4' energy: -64.935 flat angles C4'-P-C4' energy: -59.147 flat angles P-C4'-P energy: -44.038 tors. eta vs tors. theta energy: -81.889 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -1062.729276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.729276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.929276 (E_RNA) where: Base-Base interactions energy: -614.396 where: short stacking energy: -274.084 Base-Backbone interact. energy: -0.706 local terms energy: -310.827276 where: bonds (distance) C4'-P energy: -58.429 bonds (distance) P-C4' energy: -57.600 flat angles C4'-P-C4' energy: -63.715 flat angles P-C4'-P energy: -45.023 tors. eta vs tors. theta energy: -86.061 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -997.626557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.626557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.826557 (E_RNA) where: Base-Base interactions energy: -586.970 where: short stacking energy: -262.404 Base-Backbone interact. energy: -1.252 local terms energy: -272.604537 where: bonds (distance) C4'-P energy: -56.369 bonds (distance) P-C4' energy: -44.271 flat angles C4'-P-C4' energy: -66.517 flat angles P-C4'-P energy: -42.757 tors. eta vs tors. theta energy: -62.691 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -969.999293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.999293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.999293 (E_RNA) where: Base-Base interactions energy: -571.582 where: short stacking energy: -232.069 Base-Backbone interact. energy: -0.212 local terms energy: -263.205185 where: bonds (distance) C4'-P energy: -45.979 bonds (distance) P-C4' energy: -57.716 flat angles C4'-P-C4' energy: -55.841 flat angles P-C4'-P energy: -36.566 tors. eta vs tors. theta energy: -67.103 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -869.362212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.362212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.362212 (E_RNA) where: Base-Base interactions energy: -485.617 where: short stacking energy: -193.542 Base-Backbone interact. energy: -0.138 local terms energy: -248.607480 where: bonds (distance) C4'-P energy: -56.961 bonds (distance) P-C4' energy: -55.506 flat angles C4'-P-C4' energy: -48.946 flat angles P-C4'-P energy: -32.458 tors. eta vs tors. theta energy: -54.737 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -824.381608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.381608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.181608 (E_RNA) where: Base-Base interactions energy: -447.575 where: short stacking energy: -204.177 Base-Backbone interact. energy: -1.579 local terms energy: -242.027572 where: bonds (distance) C4'-P energy: -47.951 bonds (distance) P-C4' energy: -54.477 flat angles C4'-P-C4' energy: -54.015 flat angles P-C4'-P energy: -34.630 tors. eta vs tors. theta energy: -50.955 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -804.393618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.393618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.993618 (E_RNA) where: Base-Base interactions energy: -453.256 where: short stacking energy: -191.768 Base-Backbone interact. energy: 0.345 local terms energy: -220.082595 where: bonds (distance) C4'-P energy: -48.343 bonds (distance) P-C4' energy: -52.434 flat angles C4'-P-C4' energy: -46.662 flat angles P-C4'-P energy: -27.877 tors. eta vs tors. theta energy: -44.767 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -838.475570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.475570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.275570 (E_RNA) where: Base-Base interactions energy: -475.950 where: short stacking energy: -208.126 Base-Backbone interact. energy: 0.490 local terms energy: -229.815961 where: bonds (distance) C4'-P energy: -39.129 bonds (distance) P-C4' energy: -44.827 flat angles C4'-P-C4' energy: -56.130 flat angles P-C4'-P energy: -35.284 tors. eta vs tors. theta energy: -54.446 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -736.493890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.493890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.493890 (E_RNA) where: Base-Base interactions energy: -397.224 where: short stacking energy: -179.782 Base-Backbone interact. energy: -0.295 local terms energy: -203.974864 where: bonds (distance) C4'-P energy: -38.274 bonds (distance) P-C4' energy: -42.328 flat angles C4'-P-C4' energy: -48.294 flat angles P-C4'-P energy: -29.974 tors. eta vs tors. theta energy: -45.105 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -708.309076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.309076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.909076 (E_RNA) where: Base-Base interactions energy: -375.622 where: short stacking energy: -161.221 Base-Backbone interact. energy: 4.273 local terms energy: -205.560537 where: bonds (distance) C4'-P energy: -48.012 bonds (distance) P-C4' energy: -56.868 flat angles C4'-P-C4' energy: -40.971 flat angles P-C4'-P energy: -30.129 tors. eta vs tors. theta energy: -29.581 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -1060.022567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.022567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.022567 (E_RNA) where: Base-Base interactions energy: -622.891 where: short stacking energy: -257.753 Base-Backbone interact. energy: -1.383 local terms energy: -300.748079 where: bonds (distance) C4'-P energy: -62.579 bonds (distance) P-C4' energy: -56.818 flat angles C4'-P-C4' energy: -62.182 flat angles P-C4'-P energy: -45.932 tors. eta vs tors. theta energy: -73.237 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -1033.246344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.246344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.246344 (E_RNA) where: Base-Base interactions energy: -607.145 where: short stacking energy: -266.902 Base-Backbone interact. energy: -1.528 local terms energy: -289.573359 where: bonds (distance) C4'-P energy: -56.013 bonds (distance) P-C4' energy: -57.160 flat angles C4'-P-C4' energy: -62.582 flat angles P-C4'-P energy: -36.378 tors. eta vs tors. theta energy: -77.440 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -973.094828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.094828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.094828 (E_RNA) where: Base-Base interactions energy: -562.953 where: short stacking energy: -238.988 Base-Backbone interact. energy: 3.092 local terms energy: -278.233570 where: bonds (distance) C4'-P energy: -46.702 bonds (distance) P-C4' energy: -52.553 flat angles C4'-P-C4' energy: -62.849 flat angles P-C4'-P energy: -41.264 tors. eta vs tors. theta energy: -74.866 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -951.328134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.328134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.328134 (E_RNA) where: Base-Base interactions energy: -548.451 where: short stacking energy: -219.853 Base-Backbone interact. energy: -1.989 local terms energy: -265.888159 where: bonds (distance) C4'-P energy: -52.074 bonds (distance) P-C4' energy: -54.197 flat angles C4'-P-C4' energy: -64.043 flat angles P-C4'-P energy: -37.483 tors. eta vs tors. theta energy: -58.090 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -883.738286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.738286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.538286 (E_RNA) where: Base-Base interactions energy: -500.821 where: short stacking energy: -221.073 Base-Backbone interact. energy: 0.034 local terms energy: -249.751207 where: bonds (distance) C4'-P energy: -50.444 bonds (distance) P-C4' energy: -48.831 flat angles C4'-P-C4' energy: -61.160 flat angles P-C4'-P energy: -31.887 tors. eta vs tors. theta energy: -57.429 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -809.807632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.807632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.607632 (E_RNA) where: Base-Base interactions energy: -452.839 where: short stacking energy: -199.068 Base-Backbone interact. energy: -1.401 local terms energy: -222.367031 where: bonds (distance) C4'-P energy: -51.099 bonds (distance) P-C4' energy: -43.188 flat angles C4'-P-C4' energy: -49.166 flat angles P-C4'-P energy: -35.135 tors. eta vs tors. theta energy: -43.779 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -824.992345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.992345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.592345 (E_RNA) where: Base-Base interactions energy: -454.389 where: short stacking energy: -206.883 Base-Backbone interact. energy: -2.136 local terms energy: -237.066900 where: bonds (distance) C4'-P energy: -56.764 bonds (distance) P-C4' energy: -40.640 flat angles C4'-P-C4' energy: -55.371 flat angles P-C4'-P energy: -29.953 tors. eta vs tors. theta energy: -54.339 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -837.384294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.384294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.784294 (E_RNA) where: Base-Base interactions energy: -476.401 where: short stacking energy: -213.358 Base-Backbone interact. energy: -0.852 local terms energy: -230.531429 where: bonds (distance) C4'-P energy: -50.263 bonds (distance) P-C4' energy: -37.767 flat angles C4'-P-C4' energy: -52.314 flat angles P-C4'-P energy: -33.640 tors. eta vs tors. theta energy: -56.548 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -755.978553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.978553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.578553 (E_RNA) where: Base-Base interactions energy: -414.723 where: short stacking energy: -172.938 Base-Backbone interact. energy: -1.690 local terms energy: -208.165715 where: bonds (distance) C4'-P energy: -53.567 bonds (distance) P-C4' energy: -46.095 flat angles C4'-P-C4' energy: -44.359 flat angles P-C4'-P energy: -27.066 tors. eta vs tors. theta energy: -37.078 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -709.558003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.558003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.758003 (E_RNA) where: Base-Base interactions energy: -366.252 where: short stacking energy: -136.781 Base-Backbone interact. energy: -0.327 local terms energy: -215.179060 where: bonds (distance) C4'-P energy: -50.512 bonds (distance) P-C4' energy: -53.125 flat angles C4'-P-C4' energy: -52.570 flat angles P-C4'-P energy: -26.469 tors. eta vs tors. theta energy: -32.503 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -1078.124971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.124971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.324971 (E_RNA) where: Base-Base interactions energy: -658.443 where: short stacking energy: -269.116 Base-Backbone interact. energy: -0.457 local terms energy: -282.424915 where: bonds (distance) C4'-P energy: -51.041 bonds (distance) P-C4' energy: -56.496 flat angles C4'-P-C4' energy: -63.577 flat angles P-C4'-P energy: -31.852 tors. eta vs tors. theta energy: -79.460 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -1029.894101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.894101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.094101 (E_RNA) where: Base-Base interactions energy: -596.778 where: short stacking energy: -252.987 Base-Backbone interact. energy: -1.829 local terms energy: -294.486821 where: bonds (distance) C4'-P energy: -60.915 bonds (distance) P-C4' energy: -56.493 flat angles C4'-P-C4' energy: -64.997 flat angles P-C4'-P energy: -37.507 tors. eta vs tors. theta energy: -74.575 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -948.894899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.894899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.694899 (E_RNA) where: Base-Base interactions energy: -554.390 where: short stacking energy: -225.648 Base-Backbone interact. energy: -1.252 local terms energy: -260.052840 where: bonds (distance) C4'-P energy: -46.713 bonds (distance) P-C4' energy: -54.810 flat angles C4'-P-C4' energy: -58.260 flat angles P-C4'-P energy: -40.514 tors. eta vs tors. theta energy: -59.755 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -950.290867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.290867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.290867 (E_RNA) where: Base-Base interactions energy: -545.905 where: short stacking energy: -237.398 Base-Backbone interact. energy: -1.461 local terms energy: -267.924531 where: bonds (distance) C4'-P energy: -52.920 bonds (distance) P-C4' energy: -50.329 flat angles C4'-P-C4' energy: -59.064 flat angles P-C4'-P energy: -33.612 tors. eta vs tors. theta energy: -72.000 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -927.043313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.043313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.843313 (E_RNA) where: Base-Base interactions energy: -535.036 where: short stacking energy: -244.053 Base-Backbone interact. energy: -1.578 local terms energy: -257.230132 where: bonds (distance) C4'-P energy: -48.664 bonds (distance) P-C4' energy: -57.468 flat angles C4'-P-C4' energy: -58.395 flat angles P-C4'-P energy: -27.216 tors. eta vs tors. theta energy: -65.488 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -862.332621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.332621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.732621 (E_RNA) where: Base-Base interactions energy: -486.205 where: short stacking energy: -210.440 Base-Backbone interact. energy: -1.647 local terms energy: -244.880218 where: bonds (distance) C4'-P energy: -55.656 bonds (distance) P-C4' energy: -43.007 flat angles C4'-P-C4' energy: -53.246 flat angles P-C4'-P energy: -35.449 tors. eta vs tors. theta energy: -57.523 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -836.387891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.387891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.587891 (E_RNA) where: Base-Base interactions energy: -485.124 where: short stacking energy: -216.882 Base-Backbone interact. energy: 3.340 local terms energy: -226.803914 where: bonds (distance) C4'-P energy: -40.866 bonds (distance) P-C4' energy: -38.369 flat angles C4'-P-C4' energy: -59.119 flat angles P-C4'-P energy: -30.760 tors. eta vs tors. theta energy: -57.690 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -774.919129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.919129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.519129 (E_RNA) where: Base-Base interactions energy: -447.288 where: short stacking energy: -183.245 Base-Backbone interact. energy: -1.626 local terms energy: -194.604423 where: bonds (distance) C4'-P energy: -44.321 bonds (distance) P-C4' energy: -37.431 flat angles C4'-P-C4' energy: -48.659 flat angles P-C4'-P energy: -19.273 tors. eta vs tors. theta energy: -44.921 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -742.037348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.037348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.637348 (E_RNA) where: Base-Base interactions energy: -398.726 where: short stacking energy: -165.822 Base-Backbone interact. energy: -1.307 local terms energy: -210.603966 where: bonds (distance) C4'-P energy: -49.875 bonds (distance) P-C4' energy: -43.894 flat angles C4'-P-C4' energy: -51.880 flat angles P-C4'-P energy: -25.063 tors. eta vs tors. theta energy: -39.892 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -742.449187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.449187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.249187 (E_RNA) where: Base-Base interactions energy: -407.796 where: short stacking energy: -172.369 Base-Backbone interact. energy: -1.371 local terms energy: -200.082118 where: bonds (distance) C4'-P energy: -33.423 bonds (distance) P-C4' energy: -52.529 flat angles C4'-P-C4' energy: -49.883 flat angles P-C4'-P energy: -24.225 tors. eta vs tors. theta energy: -40.022 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -1078.498918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.498918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.698918 (E_RNA) where: Base-Base interactions energy: -628.665 where: short stacking energy: -257.094 Base-Backbone interact. energy: -2.844 local terms energy: -310.189723 where: bonds (distance) C4'-P energy: -59.485 bonds (distance) P-C4' energy: -58.188 flat angles C4'-P-C4' energy: -65.337 flat angles P-C4'-P energy: -51.932 tors. eta vs tors. theta energy: -75.247 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -1016.630241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.630241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.830241 (E_RNA) where: Base-Base interactions energy: -581.137 where: short stacking energy: -250.107 Base-Backbone interact. energy: -0.220 local terms energy: -298.473723 where: bonds (distance) C4'-P energy: -54.135 bonds (distance) P-C4' energy: -65.962 flat angles C4'-P-C4' energy: -57.956 flat angles P-C4'-P energy: -42.025 tors. eta vs tors. theta energy: -78.396 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -965.538171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.538171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.538171 (E_RNA) where: Base-Base interactions energy: -568.428 where: short stacking energy: -233.716 Base-Backbone interact. energy: 0.707 local terms energy: -262.816813 where: bonds (distance) C4'-P energy: -56.671 bonds (distance) P-C4' energy: -35.965 flat angles C4'-P-C4' energy: -58.736 flat angles P-C4'-P energy: -50.943 tors. eta vs tors. theta energy: -60.502 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -969.227976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.227976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.427976 (E_RNA) where: Base-Base interactions energy: -549.211 where: short stacking energy: -245.956 Base-Backbone interact. energy: -0.188 local terms energy: -283.029078 where: bonds (distance) C4'-P energy: -52.425 bonds (distance) P-C4' energy: -53.558 flat angles C4'-P-C4' energy: -61.703 flat angles P-C4'-P energy: -39.259 tors. eta vs tors. theta energy: -76.084 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -914.845717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.845717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.445717 (E_RNA) where: Base-Base interactions energy: -529.096 where: short stacking energy: -230.013 Base-Backbone interact. energy: 5.764 local terms energy: -260.114328 where: bonds (distance) C4'-P energy: -54.164 bonds (distance) P-C4' energy: -53.071 flat angles C4'-P-C4' energy: -57.555 flat angles P-C4'-P energy: -33.435 tors. eta vs tors. theta energy: -61.890 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -892.481678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.481678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.281678 (E_RNA) where: Base-Base interactions energy: -487.250 where: short stacking energy: -197.509 Base-Backbone interact. energy: -1.352 local terms energy: -270.679950 where: bonds (distance) C4'-P energy: -53.691 bonds (distance) P-C4' energy: -58.761 flat angles C4'-P-C4' energy: -57.834 flat angles P-C4'-P energy: -45.738 tors. eta vs tors. theta energy: -54.655 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -807.513279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.513279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.513279 (E_RNA) where: Base-Base interactions energy: -435.674 where: short stacking energy: -190.238 Base-Backbone interact. energy: -0.852 local terms energy: -235.987646 where: bonds (distance) C4'-P energy: -44.752 bonds (distance) P-C4' energy: -50.174 flat angles C4'-P-C4' energy: -54.786 flat angles P-C4'-P energy: -39.379 tors. eta vs tors. theta energy: -46.896 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -777.869343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.869343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.869343 (E_RNA) where: Base-Base interactions energy: -429.389 where: short stacking energy: -179.193 Base-Backbone interact. energy: 0.369 local terms energy: -213.849843 where: bonds (distance) C4'-P energy: -35.731 bonds (distance) P-C4' energy: -45.254 flat angles C4'-P-C4' energy: -54.539 flat angles P-C4'-P energy: -34.561 tors. eta vs tors. theta energy: -43.765 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -761.397366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.397366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.397366 (E_RNA) where: Base-Base interactions energy: -405.271 where: short stacking energy: -168.441 Base-Backbone interact. energy: -0.686 local terms energy: -220.440348 where: bonds (distance) C4'-P energy: -48.852 bonds (distance) P-C4' energy: -49.317 flat angles C4'-P-C4' energy: -51.696 flat angles P-C4'-P energy: -26.952 tors. eta vs tors. theta energy: -43.624 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -732.731085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.731085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.931085 (E_RNA) where: Base-Base interactions energy: -412.091 where: short stacking energy: -163.946 Base-Backbone interact. energy: 4.161 local terms energy: -188.001478 where: bonds (distance) C4'-P energy: -30.281 bonds (distance) P-C4' energy: -44.657 flat angles C4'-P-C4' energy: -47.544 flat angles P-C4'-P energy: -27.257 tors. eta vs tors. theta energy: -38.263 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -1079.193784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.193784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.193784 (E_RNA) where: Base-Base interactions energy: -655.691 where: short stacking energy: -273.281 Base-Backbone interact. energy: -1.113 local terms energy: -287.389948 where: bonds (distance) C4'-P energy: -55.197 bonds (distance) P-C4' energy: -55.357 flat angles C4'-P-C4' energy: -59.151 flat angles P-C4'-P energy: -36.908 tors. eta vs tors. theta energy: -80.776 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -1024.979996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.979996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.179996 (E_RNA) where: Base-Base interactions energy: -612.403 where: short stacking energy: -278.737 Base-Backbone interact. energy: 0.299 local terms energy: -276.076359 where: bonds (distance) C4'-P energy: -42.143 bonds (distance) P-C4' energy: -50.987 flat angles C4'-P-C4' energy: -60.634 flat angles P-C4'-P energy: -43.071 tors. eta vs tors. theta energy: -79.240 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -985.616907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.616907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.616907 (E_RNA) where: Base-Base interactions energy: -567.944 where: short stacking energy: -245.746 Base-Backbone interact. energy: 0.218 local terms energy: -282.890266 where: bonds (distance) C4'-P energy: -57.145 bonds (distance) P-C4' energy: -53.716 flat angles C4'-P-C4' energy: -59.829 flat angles P-C4'-P energy: -37.491 tors. eta vs tors. theta energy: -74.709 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -950.495061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.495061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.295061 (E_RNA) where: Base-Base interactions energy: -541.586 where: short stacking energy: -233.789 Base-Backbone interact. energy: -1.063 local terms energy: -274.646552 where: bonds (distance) C4'-P energy: -49.660 bonds (distance) P-C4' energy: -53.282 flat angles C4'-P-C4' energy: -62.217 flat angles P-C4'-P energy: -38.452 tors. eta vs tors. theta energy: -71.036 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -914.304413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.304413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.104413 (E_RNA) where: Base-Base interactions energy: -521.333 where: short stacking energy: -216.896 Base-Backbone interact. energy: -1.111 local terms energy: -258.660582 where: bonds (distance) C4'-P energy: -49.969 bonds (distance) P-C4' energy: -51.420 flat angles C4'-P-C4' energy: -53.894 flat angles P-C4'-P energy: -40.599 tors. eta vs tors. theta energy: -62.779 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -867.983285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.983285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.583285 (E_RNA) where: Base-Base interactions energy: -490.401 where: short stacking energy: -204.075 Base-Backbone interact. energy: -0.564 local terms energy: -245.618560 where: bonds (distance) C4'-P energy: -42.082 bonds (distance) P-C4' energy: -54.996 flat angles C4'-P-C4' energy: -55.333 flat angles P-C4'-P energy: -33.355 tors. eta vs tors. theta energy: -59.852 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -796.620701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.620701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.420701 (E_RNA) where: Base-Base interactions energy: -447.320 where: short stacking energy: -173.673 Base-Backbone interact. energy: -0.418 local terms energy: -215.682827 where: bonds (distance) C4'-P energy: -48.934 bonds (distance) P-C4' energy: -49.496 flat angles C4'-P-C4' energy: -50.111 flat angles P-C4'-P energy: -25.945 tors. eta vs tors. theta energy: -41.196 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -788.566018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.566018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.566018 (E_RNA) where: Base-Base interactions energy: -422.499 where: short stacking energy: -179.945 Base-Backbone interact. energy: -1.075 local terms energy: -229.991368 where: bonds (distance) C4'-P energy: -53.097 bonds (distance) P-C4' energy: -46.445 flat angles C4'-P-C4' energy: -58.699 flat angles P-C4'-P energy: -29.408 tors. eta vs tors. theta energy: -42.343 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -748.649680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.649680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.449680 (E_RNA) where: Base-Base interactions energy: -401.389 where: short stacking energy: -170.599 Base-Backbone interact. energy: -0.142 local terms energy: -213.918321 where: bonds (distance) C4'-P energy: -44.555 bonds (distance) P-C4' energy: -52.554 flat angles C4'-P-C4' energy: -49.672 flat angles P-C4'-P energy: -32.283 tors. eta vs tors. theta energy: -34.854 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -723.559713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.559713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.759713 (E_RNA) where: Base-Base interactions energy: -407.431 where: short stacking energy: -155.433 Base-Backbone interact. energy: -0.021 local terms energy: -179.307603 where: bonds (distance) C4'-P energy: -30.936 bonds (distance) P-C4' energy: -40.549 flat angles C4'-P-C4' energy: -42.593 flat angles P-C4'-P energy: -31.186 tors. eta vs tors. theta energy: -34.042 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -1070.153023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.153023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.353023 (E_RNA) where: Base-Base interactions energy: -642.403 where: short stacking energy: -264.060 Base-Backbone interact. energy: 0.455 local terms energy: -291.405041 where: bonds (distance) C4'-P energy: -53.412 bonds (distance) P-C4' energy: -59.086 flat angles C4'-P-C4' energy: -67.317 flat angles P-C4'-P energy: -38.199 tors. eta vs tors. theta energy: -73.391 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -1016.824954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.824954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.824954 (E_RNA) where: Base-Base interactions energy: -593.852 where: short stacking energy: -259.519 Base-Backbone interact. energy: 0.228 local terms energy: -288.200647 where: bonds (distance) C4'-P energy: -64.003 bonds (distance) P-C4' energy: -51.112 flat angles C4'-P-C4' energy: -53.022 flat angles P-C4'-P energy: -42.593 tors. eta vs tors. theta energy: -77.471 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -981.303982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.303982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.103982 (E_RNA) where: Base-Base interactions energy: -573.049 where: short stacking energy: -267.650 Base-Backbone interact. energy: -0.743 local terms energy: -274.311934 where: bonds (distance) C4'-P energy: -31.956 bonds (distance) P-C4' energy: -55.063 flat angles C4'-P-C4' energy: -67.695 flat angles P-C4'-P energy: -39.163 tors. eta vs tors. theta energy: -80.436 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -943.753436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.753436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.753436 (E_RNA) where: Base-Base interactions energy: -561.218 where: short stacking energy: -224.069 Base-Backbone interact. energy: -1.417 local terms energy: -246.118179 where: bonds (distance) C4'-P energy: -47.210 bonds (distance) P-C4' energy: -56.216 flat angles C4'-P-C4' energy: -55.350 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -65.005 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -947.807206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.807206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.407206 (E_RNA) where: Base-Base interactions energy: -544.835 where: short stacking energy: -227.893 Base-Backbone interact. energy: -0.714 local terms energy: -270.858558 where: bonds (distance) C4'-P energy: -43.513 bonds (distance) P-C4' energy: -51.445 flat angles C4'-P-C4' energy: -60.133 flat angles P-C4'-P energy: -44.793 tors. eta vs tors. theta energy: -70.975 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -882.515586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.515586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.115586 (E_RNA) where: Base-Base interactions energy: -496.201 where: short stacking energy: -218.551 Base-Backbone interact. energy: -1.113 local terms energy: -253.802576 where: bonds (distance) C4'-P energy: -55.305 bonds (distance) P-C4' energy: -46.298 flat angles C4'-P-C4' energy: -57.893 flat angles P-C4'-P energy: -35.679 tors. eta vs tors. theta energy: -58.628 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -848.662481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.662481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.662481 (E_RNA) where: Base-Base interactions energy: -483.389 where: short stacking energy: -186.573 Base-Backbone interact. energy: 0.478 local terms energy: -230.751729 where: bonds (distance) C4'-P energy: -50.897 bonds (distance) P-C4' energy: -56.785 flat angles C4'-P-C4' energy: -47.026 flat angles P-C4'-P energy: -27.899 tors. eta vs tors. theta energy: -48.144 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -760.070916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.070916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.270916 (E_RNA) where: Base-Base interactions energy: -406.191 where: short stacking energy: -171.278 Base-Backbone interact. energy: -1.571 local terms energy: -215.508676 where: bonds (distance) C4'-P energy: -52.425 bonds (distance) P-C4' energy: -48.699 flat angles C4'-P-C4' energy: -45.481 flat angles P-C4'-P energy: -30.637 tors. eta vs tors. theta energy: -38.266 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -767.231181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.231181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.231181 (E_RNA) where: Base-Base interactions energy: -432.966 where: short stacking energy: -187.737 Base-Backbone interact. energy: 1.210 local terms energy: -200.475044 where: bonds (distance) C4'-P energy: -39.233 bonds (distance) P-C4' energy: -42.633 flat angles C4'-P-C4' energy: -44.903 flat angles P-C4'-P energy: -28.616 tors. eta vs tors. theta energy: -45.090 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -760.423375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.423375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.823375 (E_RNA) where: Base-Base interactions energy: -411.002 where: short stacking energy: -180.553 Base-Backbone interact. energy: -1.006 local terms energy: -218.814890 where: bonds (distance) C4'-P energy: -56.032 bonds (distance) P-C4' energy: -46.754 flat angles C4'-P-C4' energy: -48.397 flat angles P-C4'-P energy: -27.156 tors. eta vs tors. theta energy: -40.476 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -1089.849309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.849309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.049309 (E_RNA) where: Base-Base interactions energy: -657.893 where: short stacking energy: -261.187 Base-Backbone interact. energy: -0.676 local terms energy: -294.480151 where: bonds (distance) C4'-P energy: -52.708 bonds (distance) P-C4' energy: -56.455 flat angles C4'-P-C4' energy: -68.390 flat angles P-C4'-P energy: -42.031 tors. eta vs tors. theta energy: -74.896 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -999.553125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.553125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.753125 (E_RNA) where: Base-Base interactions energy: -579.454 where: short stacking energy: -267.487 Base-Backbone interact. energy: 3.580 local terms energy: -286.878789 where: bonds (distance) C4'-P energy: -47.961 bonds (distance) P-C4' energy: -55.446 flat angles C4'-P-C4' energy: -64.704 flat angles P-C4'-P energy: -41.190 tors. eta vs tors. theta energy: -77.577 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -955.502653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.502653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.702653 (E_RNA) where: Base-Base interactions energy: -550.132 where: short stacking energy: -239.114 Base-Backbone interact. energy: -1.397 local terms energy: -267.174007 where: bonds (distance) C4'-P energy: -57.497 bonds (distance) P-C4' energy: -45.161 flat angles C4'-P-C4' energy: -56.768 flat angles P-C4'-P energy: -46.660 tors. eta vs tors. theta energy: -61.088 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -986.681648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.681648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.881648 (E_RNA) where: Base-Base interactions energy: -580.074 where: short stacking energy: -255.466 Base-Backbone interact. energy: -1.664 local terms energy: -268.144124 where: bonds (distance) C4'-P energy: -52.150 bonds (distance) P-C4' energy: -51.034 flat angles C4'-P-C4' energy: -51.554 flat angles P-C4'-P energy: -39.821 tors. eta vs tors. theta energy: -73.585 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -936.342090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.342090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.142090 (E_RNA) where: Base-Base interactions energy: -559.074 where: short stacking energy: -236.580 Base-Backbone interact. energy: -0.228 local terms energy: -243.840680 where: bonds (distance) C4'-P energy: -52.826 bonds (distance) P-C4' energy: -51.067 flat angles C4'-P-C4' energy: -43.066 flat angles P-C4'-P energy: -28.481 tors. eta vs tors. theta energy: -68.401 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -867.610869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.610869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.810869 (E_RNA) where: Base-Base interactions energy: -501.447 where: short stacking energy: -212.603 Base-Backbone interact. energy: -1.874 local terms energy: -227.489125 where: bonds (distance) C4'-P energy: -37.722 bonds (distance) P-C4' energy: -49.804 flat angles C4'-P-C4' energy: -52.254 flat angles P-C4'-P energy: -34.178 tors. eta vs tors. theta energy: -53.530 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -857.662640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.662640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.662640 (E_RNA) where: Base-Base interactions energy: -494.280 where: short stacking energy: -210.204 Base-Backbone interact. energy: 2.908 local terms energy: -231.291386 where: bonds (distance) C4'-P energy: -48.127 bonds (distance) P-C4' energy: -51.377 flat angles C4'-P-C4' energy: -44.673 flat angles P-C4'-P energy: -30.071 tors. eta vs tors. theta energy: -57.043 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -776.084911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.084911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.484911 (E_RNA) where: Base-Base interactions energy: -437.149 where: short stacking energy: -176.877 Base-Backbone interact. energy: 4.012 local terms energy: -213.347995 where: bonds (distance) C4'-P energy: -41.655 bonds (distance) P-C4' energy: -55.032 flat angles C4'-P-C4' energy: -52.884 flat angles P-C4'-P energy: -22.523 tors. eta vs tors. theta energy: -41.254 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -747.836388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.836388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.636388 (E_RNA) where: Base-Base interactions energy: -413.837 where: short stacking energy: -161.556 Base-Backbone interact. energy: -0.762 local terms energy: -200.037077 where: bonds (distance) C4'-P energy: -43.501 bonds (distance) P-C4' energy: -42.766 flat angles C4'-P-C4' energy: -43.866 flat angles P-C4'-P energy: -30.543 tors. eta vs tors. theta energy: -39.361 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -737.627569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.627569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.227569 (E_RNA) where: Base-Base interactions energy: -388.636 where: short stacking energy: -158.578 Base-Backbone interact. energy: 3.302 local terms energy: -220.892908 where: bonds (distance) C4'-P energy: -42.317 bonds (distance) P-C4' energy: -47.545 flat angles C4'-P-C4' energy: -56.007 flat angles P-C4'-P energy: -37.034 tors. eta vs tors. theta energy: -37.990 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -1082.795010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.795010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.795010 (E_RNA) where: Base-Base interactions energy: -644.724 where: short stacking energy: -250.113 Base-Backbone interact. energy: -0.485 local terms energy: -302.585124 where: bonds (distance) C4'-P energy: -64.866 bonds (distance) P-C4' energy: -60.722 flat angles C4'-P-C4' energy: -65.389 flat angles P-C4'-P energy: -37.623 tors. eta vs tors. theta energy: -73.985 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -1000.766826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.766826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.966826 (E_RNA) where: Base-Base interactions energy: -580.796 where: short stacking energy: -252.163 Base-Backbone interact. energy: -2.103 local terms energy: -281.068305 where: bonds (distance) C4'-P energy: -56.879 bonds (distance) P-C4' energy: -50.702 flat angles C4'-P-C4' energy: -62.520 flat angles P-C4'-P energy: -37.114 tors. eta vs tors. theta energy: -73.853 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -977.328772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.328772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.128772 (E_RNA) where: Base-Base interactions energy: -553.838 where: short stacking energy: -252.904 Base-Backbone interact. energy: 1.503 local terms energy: -291.794102 where: bonds (distance) C4'-P energy: -55.135 bonds (distance) P-C4' energy: -59.063 flat angles C4'-P-C4' energy: -63.331 flat angles P-C4'-P energy: -41.343 tors. eta vs tors. theta energy: -72.922 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -975.884691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.884691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.284691 (E_RNA) where: Base-Base interactions energy: -593.087 where: short stacking energy: -250.368 Base-Backbone interact. energy: -0.102 local terms energy: -253.095580 where: bonds (distance) C4'-P energy: -46.330 bonds (distance) P-C4' energy: -50.147 flat angles C4'-P-C4' energy: -48.949 flat angles P-C4'-P energy: -32.098 tors. eta vs tors. theta energy: -75.571 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -937.454194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.454194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.054194 (E_RNA) where: Base-Base interactions energy: -538.682 where: short stacking energy: -226.901 Base-Backbone interact. energy: -0.352 local terms energy: -267.020040 where: bonds (distance) C4'-P energy: -41.907 bonds (distance) P-C4' energy: -55.076 flat angles C4'-P-C4' energy: -64.443 flat angles P-C4'-P energy: -36.368 tors. eta vs tors. theta energy: -69.226 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -865.947086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.947086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.747086 (E_RNA) where: Base-Base interactions energy: -490.292 where: short stacking energy: -205.111 Base-Backbone interact. energy: -1.860 local terms energy: -240.595060 where: bonds (distance) C4'-P energy: -45.101 bonds (distance) P-C4' energy: -53.778 flat angles C4'-P-C4' energy: -50.592 flat angles P-C4'-P energy: -35.944 tors. eta vs tors. theta energy: -55.180 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -824.119178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.119178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.119178 (E_RNA) where: Base-Base interactions energy: -447.900 where: short stacking energy: -200.027 Base-Backbone interact. energy: -0.544 local terms energy: -240.675236 where: bonds (distance) C4'-P energy: -49.427 bonds (distance) P-C4' energy: -56.159 flat angles C4'-P-C4' energy: -51.977 flat angles P-C4'-P energy: -31.314 tors. eta vs tors. theta energy: -51.798 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -815.289095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.289095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.089095 (E_RNA) where: Base-Base interactions energy: -458.516 where: short stacking energy: -179.390 Base-Backbone interact. energy: -0.696 local terms energy: -222.877148 where: bonds (distance) C4'-P energy: -50.389 bonds (distance) P-C4' energy: -47.919 flat angles C4'-P-C4' energy: -45.466 flat angles P-C4'-P energy: -23.421 tors. eta vs tors. theta energy: -55.681 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -735.595925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.595925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.595925 (E_RNA) where: Base-Base interactions energy: -388.388 where: short stacking energy: -158.284 Base-Backbone interact. energy: -1.628 local terms energy: -210.579981 where: bonds (distance) C4'-P energy: -45.481 bonds (distance) P-C4' energy: -43.569 flat angles C4'-P-C4' energy: -48.719 flat angles P-C4'-P energy: -34.756 tors. eta vs tors. theta energy: -38.054 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -719.799722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.799722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.799722 (E_RNA) where: Base-Base interactions energy: -386.566 where: short stacking energy: -159.178 Base-Backbone interact. energy: 0.416 local terms energy: -198.649578 where: bonds (distance) C4'-P energy: -43.101 bonds (distance) P-C4' energy: -47.623 flat angles C4'-P-C4' energy: -38.621 flat angles P-C4'-P energy: -27.933 tors. eta vs tors. theta energy: -41.372 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -1083.114729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.114729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.114729 (E_RNA) where: Base-Base interactions energy: -666.504 where: short stacking energy: -265.654 Base-Backbone interact. energy: -1.400 local terms energy: -280.210553 where: bonds (distance) C4'-P energy: -48.677 bonds (distance) P-C4' energy: -62.695 flat angles C4'-P-C4' energy: -61.335 flat angles P-C4'-P energy: -37.327 tors. eta vs tors. theta energy: -70.176 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -1015.468728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.468728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.668728 (E_RNA) where: Base-Base interactions energy: -586.512 where: short stacking energy: -263.827 Base-Backbone interact. energy: -0.109 local terms energy: -292.047853 where: bonds (distance) C4'-P energy: -56.220 bonds (distance) P-C4' energy: -51.890 flat angles C4'-P-C4' energy: -68.695 flat angles P-C4'-P energy: -40.875 tors. eta vs tors. theta energy: -74.367 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -982.275326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.275326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.275326 (E_RNA) where: Base-Base interactions energy: -569.919 where: short stacking energy: -237.545 Base-Backbone interact. energy: 0.385 local terms energy: -277.742063 where: bonds (distance) C4'-P energy: -52.289 bonds (distance) P-C4' energy: -52.248 flat angles C4'-P-C4' energy: -57.301 flat angles P-C4'-P energy: -41.153 tors. eta vs tors. theta energy: -74.751 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -920.723605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.723605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.923605 (E_RNA) where: Base-Base interactions energy: -522.354 where: short stacking energy: -215.790 Base-Backbone interact. energy: -0.581 local terms energy: -260.988421 where: bonds (distance) C4'-P energy: -48.059 bonds (distance) P-C4' energy: -55.074 flat angles C4'-P-C4' energy: -56.677 flat angles P-C4'-P energy: -43.538 tors. eta vs tors. theta energy: -57.641 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -907.055613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.055613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.055613 (E_RNA) where: Base-Base interactions energy: -521.811 where: short stacking energy: -219.156 Base-Backbone interact. energy: 4.720 local terms energy: -254.964492 where: bonds (distance) C4'-P energy: -50.165 bonds (distance) P-C4' energy: -59.092 flat angles C4'-P-C4' energy: -47.593 flat angles P-C4'-P energy: -35.005 tors. eta vs tors. theta energy: -63.109 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -884.807441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.807441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.007441 (E_RNA) where: Base-Base interactions energy: -484.047 where: short stacking energy: -206.951 Base-Backbone interact. energy: -1.558 local terms energy: -262.402223 where: bonds (distance) C4'-P energy: -51.079 bonds (distance) P-C4' energy: -58.245 flat angles C4'-P-C4' energy: -49.797 flat angles P-C4'-P energy: -42.128 tors. eta vs tors. theta energy: -61.154 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -818.659192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.659192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.259192 (E_RNA) where: Base-Base interactions energy: -455.575 where: short stacking energy: -188.014 Base-Backbone interact. energy: 1.022 local terms energy: -232.706240 where: bonds (distance) C4'-P energy: -41.001 bonds (distance) P-C4' energy: -54.256 flat angles C4'-P-C4' energy: -59.703 flat angles P-C4'-P energy: -33.237 tors. eta vs tors. theta energy: -44.508 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -817.632987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.632987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.632987 (E_RNA) where: Base-Base interactions energy: -439.068 where: short stacking energy: -186.346 Base-Backbone interact. energy: -0.802 local terms energy: -242.762872 where: bonds (distance) C4'-P energy: -45.214 bonds (distance) P-C4' energy: -49.168 flat angles C4'-P-C4' energy: -53.773 flat angles P-C4'-P energy: -39.183 tors. eta vs tors. theta energy: -55.424 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -732.280554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.280554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.480554 (E_RNA) where: Base-Base interactions energy: -385.813 where: short stacking energy: -149.612 Base-Backbone interact. energy: -2.085 local terms energy: -207.583283 where: bonds (distance) C4'-P energy: -49.853 bonds (distance) P-C4' energy: -54.279 flat angles C4'-P-C4' energy: -46.466 flat angles P-C4'-P energy: -24.775 tors. eta vs tors. theta energy: -32.209 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -722.463257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.463257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.663257 (E_RNA) where: Base-Base interactions energy: -383.065 where: short stacking energy: -162.600 Base-Backbone interact. energy: -1.729 local terms energy: -200.868969 where: bonds (distance) C4'-P energy: -39.268 bonds (distance) P-C4' energy: -53.324 flat angles C4'-P-C4' energy: -34.232 flat angles P-C4'-P energy: -33.529 tors. eta vs tors. theta energy: -40.515 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -1085.627719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.627719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.827719 (E_RNA) where: Base-Base interactions energy: -644.529 where: short stacking energy: -260.883 Base-Backbone interact. energy: -0.639 local terms energy: -303.659333 where: bonds (distance) C4'-P energy: -63.750 bonds (distance) P-C4' energy: -53.564 flat angles C4'-P-C4' energy: -65.566 flat angles P-C4'-P energy: -43.214 tors. eta vs tors. theta energy: -77.565 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -1023.097963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.097963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.297963 (E_RNA) where: Base-Base interactions energy: -590.252 where: short stacking energy: -258.745 Base-Backbone interact. energy: -0.501 local terms energy: -295.545274 where: bonds (distance) C4'-P energy: -52.353 bonds (distance) P-C4' energy: -61.474 flat angles C4'-P-C4' energy: -62.155 flat angles P-C4'-P energy: -42.380 tors. eta vs tors. theta energy: -77.183 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -956.090164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.090164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.090164 (E_RNA) where: Base-Base interactions energy: -569.373 where: short stacking energy: -254.741 Base-Backbone interact. energy: -0.092 local terms energy: -251.624703 where: bonds (distance) C4'-P energy: -49.863 bonds (distance) P-C4' energy: -48.286 flat angles C4'-P-C4' energy: -57.667 flat angles P-C4'-P energy: -31.979 tors. eta vs tors. theta energy: -63.830 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -932.271755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.271755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.271755 (E_RNA) where: Base-Base interactions energy: -525.155 where: short stacking energy: -234.171 Base-Backbone interact. energy: -0.361 local terms energy: -271.756367 where: bonds (distance) C4'-P energy: -44.453 bonds (distance) P-C4' energy: -61.162 flat angles C4'-P-C4' energy: -64.517 flat angles P-C4'-P energy: -36.684 tors. eta vs tors. theta energy: -64.941 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -913.431472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.431472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.231472 (E_RNA) where: Base-Base interactions energy: -526.876 where: short stacking energy: -216.090 Base-Backbone interact. energy: -0.469 local terms energy: -252.886293 where: bonds (distance) C4'-P energy: -51.244 bonds (distance) P-C4' energy: -56.802 flat angles C4'-P-C4' energy: -47.802 flat angles P-C4'-P energy: -32.162 tors. eta vs tors. theta energy: -64.876 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -855.534261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.534261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.334261 (E_RNA) where: Base-Base interactions energy: -461.593 where: short stacking energy: -191.762 Base-Backbone interact. energy: -0.546 local terms energy: -260.194687 where: bonds (distance) C4'-P energy: -49.503 bonds (distance) P-C4' energy: -58.499 flat angles C4'-P-C4' energy: -56.583 flat angles P-C4'-P energy: -37.765 tors. eta vs tors. theta energy: -57.844 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -842.077411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.077411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.077411 (E_RNA) where: Base-Base interactions energy: -466.812 where: short stacking energy: -216.663 Base-Backbone interact. energy: -1.736 local terms energy: -238.529159 where: bonds (distance) C4'-P energy: -53.331 bonds (distance) P-C4' energy: -52.740 flat angles C4'-P-C4' energy: -38.712 flat angles P-C4'-P energy: -38.846 tors. eta vs tors. theta energy: -54.900 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -790.140174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.140174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.340174 (E_RNA) where: Base-Base interactions energy: -427.894 where: short stacking energy: -180.260 Base-Backbone interact. energy: -0.721 local terms energy: -224.724256 where: bonds (distance) C4'-P energy: -47.302 bonds (distance) P-C4' energy: -46.010 flat angles C4'-P-C4' energy: -40.378 flat angles P-C4'-P energy: -44.699 tors. eta vs tors. theta energy: -46.336 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -718.622003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.622003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.022003 (E_RNA) where: Base-Base interactions energy: -371.645 where: short stacking energy: -163.506 Base-Backbone interact. energy: 1.954 local terms energy: -219.330986 where: bonds (distance) C4'-P energy: -46.732 bonds (distance) P-C4' energy: -53.207 flat angles C4'-P-C4' energy: -53.993 flat angles P-C4'-P energy: -29.756 tors. eta vs tors. theta energy: -35.644 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -750.352246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.352246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.952246 (E_RNA) where: Base-Base interactions energy: -419.670 where: short stacking energy: -166.307 Base-Backbone interact. energy: -0.457 local terms energy: -198.824974 where: bonds (distance) C4'-P energy: -46.819 bonds (distance) P-C4' energy: -38.861 flat angles C4'-P-C4' energy: -48.625 flat angles P-C4'-P energy: -24.682 tors. eta vs tors. theta energy: -39.838 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -1089.879502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.879502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.879502 (E_RNA) where: Base-Base interactions energy: -661.244 where: short stacking energy: -259.989 Base-Backbone interact. energy: -0.421 local terms energy: -293.213714 where: bonds (distance) C4'-P energy: -52.929 bonds (distance) P-C4' energy: -57.408 flat angles C4'-P-C4' energy: -61.258 flat angles P-C4'-P energy: -47.110 tors. eta vs tors. theta energy: -74.510 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -1026.847597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.847597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.647597 (E_RNA) where: Base-Base interactions energy: -605.267 where: short stacking energy: -247.057 Base-Backbone interact. energy: -1.292 local terms energy: -287.088535 where: bonds (distance) C4'-P energy: -52.633 bonds (distance) P-C4' energy: -58.924 flat angles C4'-P-C4' energy: -58.911 flat angles P-C4'-P energy: -44.527 tors. eta vs tors. theta energy: -72.094 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -979.078798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.078798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.278798 (E_RNA) where: Base-Base interactions energy: -571.560 where: short stacking energy: -245.511 Base-Backbone interact. energy: -1.030 local terms energy: -269.689045 where: bonds (distance) C4'-P energy: -49.693 bonds (distance) P-C4' energy: -53.180 flat angles C4'-P-C4' energy: -63.521 flat angles P-C4'-P energy: -32.968 tors. eta vs tors. theta energy: -70.327 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -895.805311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.805311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.605311 (E_RNA) where: Base-Base interactions energy: -509.183 where: short stacking energy: -223.375 Base-Backbone interact. energy: -0.834 local terms energy: -252.587881 where: bonds (distance) C4'-P energy: -61.934 bonds (distance) P-C4' energy: -51.261 flat angles C4'-P-C4' energy: -52.963 flat angles P-C4'-P energy: -33.056 tors. eta vs tors. theta energy: -53.375 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -938.501842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.501842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.701842 (E_RNA) where: Base-Base interactions energy: -530.190 where: short stacking energy: -243.557 Base-Backbone interact. energy: -0.901 local terms energy: -270.610677 where: bonds (distance) C4'-P energy: -53.456 bonds (distance) P-C4' energy: -50.687 flat angles C4'-P-C4' energy: -59.072 flat angles P-C4'-P energy: -35.525 tors. eta vs tors. theta energy: -71.871 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -848.343366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.343366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.343366 (E_RNA) where: Base-Base interactions energy: -486.021 where: short stacking energy: -210.637 Base-Backbone interact. energy: -1.924 local terms energy: -225.398298 where: bonds (distance) C4'-P energy: -31.982 bonds (distance) P-C4' energy: -55.567 flat angles C4'-P-C4' energy: -55.915 flat angles P-C4'-P energy: -32.476 tors. eta vs tors. theta energy: -49.459 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -855.615691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.615691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.415692 (E_RNA) where: Base-Base interactions energy: -481.767 where: short stacking energy: -225.128 Base-Backbone interact. energy: 0.351 local terms energy: -240.999523 where: bonds (distance) C4'-P energy: -45.539 bonds (distance) P-C4' energy: -50.255 flat angles C4'-P-C4' energy: -55.967 flat angles P-C4'-P energy: -30.312 tors. eta vs tors. theta energy: -58.926 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -788.094211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.094211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.294211 (E_RNA) where: Base-Base interactions energy: -424.736 where: short stacking energy: -196.550 Base-Backbone interact. energy: -0.702 local terms energy: -225.856244 where: bonds (distance) C4'-P energy: -35.955 bonds (distance) P-C4' energy: -51.187 flat angles C4'-P-C4' energy: -52.733 flat angles P-C4'-P energy: -40.759 tors. eta vs tors. theta energy: -45.222 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -729.392833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.392833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.192833 (E_RNA) where: Base-Base interactions energy: -376.615 where: short stacking energy: -162.461 Base-Backbone interact. energy: -0.200 local terms energy: -219.377868 where: bonds (distance) C4'-P energy: -45.784 bonds (distance) P-C4' energy: -51.485 flat angles C4'-P-C4' energy: -54.500 flat angles P-C4'-P energy: -38.526 tors. eta vs tors. theta energy: -29.084 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -733.067459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.067459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.067459 (E_RNA) where: Base-Base interactions energy: -384.216 where: short stacking energy: -151.371 Base-Backbone interact. energy: -1.560 local terms energy: -212.291749 where: bonds (distance) C4'-P energy: -46.945 bonds (distance) P-C4' energy: -53.701 flat angles C4'-P-C4' energy: -43.159 flat angles P-C4'-P energy: -30.877 tors. eta vs tors. theta energy: -37.610 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -1078.441604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.441604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.441604 (E_RNA) where: Base-Base interactions energy: -673.010 where: short stacking energy: -260.853 Base-Backbone interact. energy: -2.988 local terms energy: -267.444237 where: bonds (distance) C4'-P energy: -44.649 bonds (distance) P-C4' energy: -52.555 flat angles C4'-P-C4' energy: -63.268 flat angles P-C4'-P energy: -36.075 tors. eta vs tors. theta energy: -70.897 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -1001.575018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.575018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.575018 (E_RNA) where: Base-Base interactions energy: -569.087 where: short stacking energy: -259.180 Base-Backbone interact. energy: 1.430 local terms energy: -298.917565 where: bonds (distance) C4'-P energy: -51.969 bonds (distance) P-C4' energy: -53.855 flat angles C4'-P-C4' energy: -69.786 flat angles P-C4'-P energy: -46.078 tors. eta vs tors. theta energy: -77.230 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -1025.314957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.314957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.914957 (E_RNA) where: Base-Base interactions energy: -607.267 where: short stacking energy: -278.275 Base-Backbone interact. energy: 0.069 local terms energy: -286.716753 where: bonds (distance) C4'-P energy: -45.125 bonds (distance) P-C4' energy: -48.987 flat angles C4'-P-C4' energy: -59.232 flat angles P-C4'-P energy: -43.964 tors. eta vs tors. theta energy: -89.408 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -917.006475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.006475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.006475 (E_RNA) where: Base-Base interactions energy: -524.539 where: short stacking energy: -223.569 Base-Backbone interact. energy: -0.342 local terms energy: -257.125847 where: bonds (distance) C4'-P energy: -56.689 bonds (distance) P-C4' energy: -48.565 flat angles C4'-P-C4' energy: -57.300 flat angles P-C4'-P energy: -34.680 tors. eta vs tors. theta energy: -59.891 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -892.832631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.832631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.032631 (E_RNA) where: Base-Base interactions energy: -489.397 where: short stacking energy: -207.091 Base-Backbone interact. energy: -0.024 local terms energy: -266.611791 where: bonds (distance) C4'-P energy: -60.886 bonds (distance) P-C4' energy: -61.106 flat angles C4'-P-C4' energy: -54.365 flat angles P-C4'-P energy: -38.624 tors. eta vs tors. theta energy: -51.631 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -857.545949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.545949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.745949 (E_RNA) where: Base-Base interactions energy: -480.788 where: short stacking energy: -193.170 Base-Backbone interact. energy: -1.880 local terms energy: -238.077974 where: bonds (distance) C4'-P energy: -50.507 bonds (distance) P-C4' energy: -49.347 flat angles C4'-P-C4' energy: -51.394 flat angles P-C4'-P energy: -40.541 tors. eta vs tors. theta energy: -46.289 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -825.862675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.862675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.262675 (E_RNA) where: Base-Base interactions energy: -462.993 where: short stacking energy: -201.071 Base-Backbone interact. energy: -0.442 local terms energy: -232.827637 where: bonds (distance) C4'-P energy: -43.996 bonds (distance) P-C4' energy: -42.859 flat angles C4'-P-C4' energy: -61.142 flat angles P-C4'-P energy: -36.311 tors. eta vs tors. theta energy: -48.520 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -805.357407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.357407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.757407 (E_RNA) where: Base-Base interactions energy: -459.779 where: short stacking energy: -201.296 Base-Backbone interact. energy: 2.374 local terms energy: -218.352457 where: bonds (distance) C4'-P energy: -47.566 bonds (distance) P-C4' energy: -37.628 flat angles C4'-P-C4' energy: -59.509 flat angles P-C4'-P energy: -24.102 tors. eta vs tors. theta energy: -49.547 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -776.552647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.552647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.352647 (E_RNA) where: Base-Base interactions energy: -416.407 where: short stacking energy: -189.834 Base-Backbone interact. energy: -0.287 local terms energy: -226.658623 where: bonds (distance) C4'-P energy: -44.688 bonds (distance) P-C4' energy: -46.415 flat angles C4'-P-C4' energy: -52.929 flat angles P-C4'-P energy: -35.588 tors. eta vs tors. theta energy: -47.040 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -728.084630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.084630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.884630 (E_RNA) where: Base-Base interactions energy: -378.669 where: short stacking energy: -163.468 Base-Backbone interact. energy: -0.996 local terms energy: -215.219345 where: bonds (distance) C4'-P energy: -41.592 bonds (distance) P-C4' energy: -41.879 flat angles C4'-P-C4' energy: -46.559 flat angles P-C4'-P energy: -38.330 tors. eta vs tors. theta energy: -46.860 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -1043.092002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.092002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.092002 (E_RNA) where: Base-Base interactions energy: -608.573 where: short stacking energy: -262.696 Base-Backbone interact. energy: -3.324 local terms energy: -296.195013 where: bonds (distance) C4'-P energy: -58.800 bonds (distance) P-C4' energy: -53.695 flat angles C4'-P-C4' energy: -65.765 flat angles P-C4'-P energy: -39.273 tors. eta vs tors. theta energy: -78.661 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -1040.359030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.359030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.959030 (E_RNA) where: Base-Base interactions energy: -614.271 where: short stacking energy: -264.457 Base-Backbone interact. energy: 0.208 local terms energy: -294.895826 where: bonds (distance) C4'-P energy: -55.576 bonds (distance) P-C4' energy: -50.469 flat angles C4'-P-C4' energy: -63.515 flat angles P-C4'-P energy: -47.803 tors. eta vs tors. theta energy: -77.532 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -1000.214856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.214856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.414856 (E_RNA) where: Base-Base interactions energy: -582.361 where: short stacking energy: -250.745 Base-Backbone interact. energy: -0.452 local terms energy: -280.601226 where: bonds (distance) C4'-P energy: -49.472 bonds (distance) P-C4' energy: -57.097 flat angles C4'-P-C4' energy: -60.217 flat angles P-C4'-P energy: -39.703 tors. eta vs tors. theta energy: -74.113 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -921.047299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.047299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.847299 (E_RNA) where: Base-Base interactions energy: -519.092 where: short stacking energy: -227.889 Base-Backbone interact. energy: -0.216 local terms energy: -268.539263 where: bonds (distance) C4'-P energy: -49.814 bonds (distance) P-C4' energy: -56.920 flat angles C4'-P-C4' energy: -50.237 flat angles P-C4'-P energy: -39.964 tors. eta vs tors. theta energy: -71.604 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -869.286519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.286519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.286519 (E_RNA) where: Base-Base interactions energy: -494.128 where: short stacking energy: -199.297 Base-Backbone interact. energy: -1.049 local terms energy: -239.109426 where: bonds (distance) C4'-P energy: -46.023 bonds (distance) P-C4' energy: -55.968 flat angles C4'-P-C4' energy: -55.111 flat angles P-C4'-P energy: -26.663 tors. eta vs tors. theta energy: -55.345 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -888.865169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.865169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.865169 (E_RNA) where: Base-Base interactions energy: -524.550 where: short stacking energy: -221.256 Base-Backbone interact. energy: -0.840 local terms energy: -228.475081 where: bonds (distance) C4'-P energy: -46.320 bonds (distance) P-C4' energy: -45.585 flat angles C4'-P-C4' energy: -53.744 flat angles P-C4'-P energy: -27.128 tors. eta vs tors. theta energy: -55.698 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -850.426938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.426938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.426938 (E_RNA) where: Base-Base interactions energy: -479.308 where: short stacking energy: -206.494 Base-Backbone interact. energy: 2.902 local terms energy: -239.020955 where: bonds (distance) C4'-P energy: -46.532 bonds (distance) P-C4' energy: -46.924 flat angles C4'-P-C4' energy: -54.581 flat angles P-C4'-P energy: -38.732 tors. eta vs tors. theta energy: -52.252 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -760.332167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.332167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.932167 (E_RNA) where: Base-Base interactions energy: -420.571 where: short stacking energy: -168.962 Base-Backbone interact. energy: -0.744 local terms energy: -207.617124 where: bonds (distance) C4'-P energy: -47.717 bonds (distance) P-C4' energy: -53.451 flat angles C4'-P-C4' energy: -47.244 flat angles P-C4'-P energy: -26.049 tors. eta vs tors. theta energy: -33.156 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -790.478048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.478048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.478048 (E_RNA) where: Base-Base interactions energy: -465.470 where: short stacking energy: -197.269 Base-Backbone interact. energy: 1.636 local terms energy: -191.644271 where: bonds (distance) C4'-P energy: -30.938 bonds (distance) P-C4' energy: -45.304 flat angles C4'-P-C4' energy: -38.455 flat angles P-C4'-P energy: -32.194 tors. eta vs tors. theta energy: -44.753 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -708.349255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.349255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.349255 (E_RNA) where: Base-Base interactions energy: -384.679 where: short stacking energy: -164.200 Base-Backbone interact. energy: -0.585 local terms energy: -197.085808 where: bonds (distance) C4'-P energy: -43.204 bonds (distance) P-C4' energy: -45.448 flat angles C4'-P-C4' energy: -44.444 flat angles P-C4'-P energy: -33.113 tors. eta vs tors. theta energy: -30.877 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -1026.589059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.589059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.789059 (E_RNA) where: Base-Base interactions energy: -609.337 where: short stacking energy: -255.983 Base-Backbone interact. energy: -1.341 local terms energy: -279.110615 where: bonds (distance) C4'-P energy: -52.150 bonds (distance) P-C4' energy: -53.322 flat angles C4'-P-C4' energy: -64.657 flat angles P-C4'-P energy: -35.875 tors. eta vs tors. theta energy: -73.107 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -1034.319221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.319221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.919221 (E_RNA) where: Base-Base interactions energy: -601.978 where: short stacking energy: -246.588 Base-Backbone interact. energy: -1.677 local terms energy: -299.264187 where: bonds (distance) C4'-P energy: -56.156 bonds (distance) P-C4' energy: -57.669 flat angles C4'-P-C4' energy: -60.726 flat angles P-C4'-P energy: -44.839 tors. eta vs tors. theta energy: -79.874 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -1005.613498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.613498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.813498 (E_RNA) where: Base-Base interactions energy: -572.699 where: short stacking energy: -259.424 Base-Backbone interact. energy: -0.585 local terms energy: -295.529199 where: bonds (distance) C4'-P energy: -49.770 bonds (distance) P-C4' energy: -55.945 flat angles C4'-P-C4' energy: -63.383 flat angles P-C4'-P energy: -45.666 tors. eta vs tors. theta energy: -80.765 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -953.146080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.146080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.146080 (E_RNA) where: Base-Base interactions energy: -555.019 where: short stacking energy: -234.869 Base-Backbone interact. energy: -0.131 local terms energy: -262.996025 where: bonds (distance) C4'-P energy: -52.399 bonds (distance) P-C4' energy: -50.582 flat angles C4'-P-C4' energy: -57.862 flat angles P-C4'-P energy: -39.450 tors. eta vs tors. theta energy: -62.704 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -887.647779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.647779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.447779 (E_RNA) where: Base-Base interactions energy: -506.100 where: short stacking energy: -212.867 Base-Backbone interact. energy: -1.855 local terms energy: -246.493222 where: bonds (distance) C4'-P energy: -49.597 bonds (distance) P-C4' energy: -54.884 flat angles C4'-P-C4' energy: -56.988 flat angles P-C4'-P energy: -39.336 tors. eta vs tors. theta energy: -45.688 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -868.730854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.730854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.930854 (E_RNA) where: Base-Base interactions energy: -498.301 where: short stacking energy: -212.251 Base-Backbone interact. energy: -0.837 local terms energy: -232.792989 where: bonds (distance) C4'-P energy: -51.599 bonds (distance) P-C4' energy: -39.559 flat angles C4'-P-C4' energy: -47.460 flat angles P-C4'-P energy: -37.189 tors. eta vs tors. theta energy: -56.985 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -838.044324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.044324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.244324 (E_RNA) where: Base-Base interactions energy: -476.646 where: short stacking energy: -208.035 Base-Backbone interact. energy: -1.071 local terms energy: -223.526763 where: bonds (distance) C4'-P energy: -36.517 bonds (distance) P-C4' energy: -44.317 flat angles C4'-P-C4' energy: -53.983 flat angles P-C4'-P energy: -29.523 tors. eta vs tors. theta energy: -59.186 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -789.311862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.311862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.111862 (E_RNA) where: Base-Base interactions energy: -432.118 where: short stacking energy: -187.279 Base-Backbone interact. energy: -1.385 local terms energy: -222.608559 where: bonds (distance) C4'-P energy: -47.598 bonds (distance) P-C4' energy: -49.360 flat angles C4'-P-C4' energy: -46.692 flat angles P-C4'-P energy: -29.915 tors. eta vs tors. theta energy: -49.044 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -751.586958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.586958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.386958 (E_RNA) where: Base-Base interactions energy: -435.700 where: short stacking energy: -176.549 Base-Backbone interact. energy: 5.190 local terms energy: -187.876328 where: bonds (distance) C4'-P energy: -39.496 bonds (distance) P-C4' energy: -45.373 flat angles C4'-P-C4' energy: -37.005 flat angles P-C4'-P energy: -37.443 tors. eta vs tors. theta energy: -28.560 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -763.827073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.827073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.827073 (E_RNA) where: Base-Base interactions energy: -412.675 where: short stacking energy: -176.734 Base-Backbone interact. energy: -0.162 local terms energy: -215.989862 where: bonds (distance) C4'-P energy: -43.055 bonds (distance) P-C4' energy: -48.957 flat angles C4'-P-C4' energy: -48.534 flat angles P-C4'-P energy: -27.579 tors. eta vs tors. theta energy: -47.864 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -1029.102206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.102206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.302206 (E_RNA) where: Base-Base interactions energy: -602.241 where: short stacking energy: -272.583 Base-Backbone interact. energy: -0.317 local terms energy: -289.744271 where: bonds (distance) C4'-P energy: -56.531 bonds (distance) P-C4' energy: -54.024 flat angles C4'-P-C4' energy: -61.112 flat angles P-C4'-P energy: -45.082 tors. eta vs tors. theta energy: -72.995 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -1049.886741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.886741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.886741 (E_RNA) where: Base-Base interactions energy: -621.989 where: short stacking energy: -261.950 Base-Backbone interact. energy: -3.022 local terms energy: -289.875667 where: bonds (distance) C4'-P energy: -53.943 bonds (distance) P-C4' energy: -57.556 flat angles C4'-P-C4' energy: -61.816 flat angles P-C4'-P energy: -37.100 tors. eta vs tors. theta energy: -79.461 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -999.906893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.906893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.906893 (E_RNA) where: Base-Base interactions energy: -579.095 where: short stacking energy: -255.971 Base-Backbone interact. energy: 0.807 local terms energy: -286.619403 where: bonds (distance) C4'-P energy: -57.423 bonds (distance) P-C4' energy: -50.415 flat angles C4'-P-C4' energy: -58.207 flat angles P-C4'-P energy: -43.894 tors. eta vs tors. theta energy: -76.680 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -964.249796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.249796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.249796 (E_RNA) where: Base-Base interactions energy: -553.541 where: short stacking energy: -241.129 Base-Backbone interact. energy: -0.470 local terms energy: -275.238595 where: bonds (distance) C4'-P energy: -50.291 bonds (distance) P-C4' energy: -45.079 flat angles C4'-P-C4' energy: -60.490 flat angles P-C4'-P energy: -45.678 tors. eta vs tors. theta energy: -73.700 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -905.485143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.485143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.485143 (E_RNA) where: Base-Base interactions energy: -528.585 where: short stacking energy: -238.707 Base-Backbone interact. energy: -0.139 local terms energy: -241.760574 where: bonds (distance) C4'-P energy: -41.853 bonds (distance) P-C4' energy: -52.403 flat angles C4'-P-C4' energy: -54.586 flat angles P-C4'-P energy: -32.393 tors. eta vs tors. theta energy: -60.526 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -854.043238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.043238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.843238 (E_RNA) where: Base-Base interactions energy: -457.443 where: short stacking energy: -196.795 Base-Backbone interact. energy: 0.379 local terms energy: -263.779022 where: bonds (distance) C4'-P energy: -52.147 bonds (distance) P-C4' energy: -47.428 flat angles C4'-P-C4' energy: -59.003 flat angles P-C4'-P energy: -49.323 tors. eta vs tors. theta energy: -55.878 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -893.980546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.980546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.180546 (E_RNA) where: Base-Base interactions energy: -498.152 where: short stacking energy: -220.764 Base-Backbone interact. energy: -0.870 local terms energy: -258.158912 where: bonds (distance) C4'-P energy: -52.266 bonds (distance) P-C4' energy: -55.667 flat angles C4'-P-C4' energy: -50.005 flat angles P-C4'-P energy: -38.356 tors. eta vs tors. theta energy: -61.865 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -794.232970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.232970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.832970 (E_RNA) where: Base-Base interactions energy: -423.360 where: short stacking energy: -185.461 Base-Backbone interact. energy: -1.210 local terms energy: -238.262770 where: bonds (distance) C4'-P energy: -56.071 bonds (distance) P-C4' energy: -51.493 flat angles C4'-P-C4' energy: -49.301 flat angles P-C4'-P energy: -30.134 tors. eta vs tors. theta energy: -51.263 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -776.147833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.147833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.947833 (E_RNA) where: Base-Base interactions energy: -415.445 where: short stacking energy: -182.142 Base-Backbone interact. energy: -0.504 local terms energy: -226.998938 where: bonds (distance) C4'-P energy: -48.509 bonds (distance) P-C4' energy: -40.897 flat angles C4'-P-C4' energy: -50.890 flat angles P-C4'-P energy: -39.169 tors. eta vs tors. theta energy: -47.534 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -750.090980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.090980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.290980 (E_RNA) where: Base-Base interactions energy: -382.539 where: short stacking energy: -165.293 Base-Backbone interact. energy: -1.067 local terms energy: -229.685067 where: bonds (distance) C4'-P energy: -44.094 bonds (distance) P-C4' energy: -47.251 flat angles C4'-P-C4' energy: -62.895 flat angles P-C4'-P energy: -42.186 tors. eta vs tors. theta energy: -33.259 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -1009.362306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.362306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.562306 (E_RNA) where: Base-Base interactions energy: -577.367 where: short stacking energy: -257.735 Base-Backbone interact. energy: -1.012 local terms energy: -294.183182 where: bonds (distance) C4'-P energy: -49.290 bonds (distance) P-C4' energy: -60.913 flat angles C4'-P-C4' energy: -66.681 flat angles P-C4'-P energy: -42.554 tors. eta vs tors. theta energy: -74.745 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -1050.041257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.041257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.641257 (E_RNA) where: Base-Base interactions energy: -634.901 where: short stacking energy: -257.407 Base-Backbone interact. energy: -0.311 local terms energy: -283.429645 where: bonds (distance) C4'-P energy: -54.909 bonds (distance) P-C4' energy: -61.609 flat angles C4'-P-C4' energy: -59.345 flat angles P-C4'-P energy: -37.266 tors. eta vs tors. theta energy: -70.301 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -996.955312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.955312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.755312 (E_RNA) where: Base-Base interactions energy: -582.046 where: short stacking energy: -270.145 Base-Backbone interact. energy: -0.091 local terms energy: -281.618460 where: bonds (distance) C4'-P energy: -56.804 bonds (distance) P-C4' energy: -49.375 flat angles C4'-P-C4' energy: -50.677 flat angles P-C4'-P energy: -35.210 tors. eta vs tors. theta energy: -89.552 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -954.733252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.733252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.733252 (E_RNA) where: Base-Base interactions energy: -553.810 where: short stacking energy: -248.886 Base-Backbone interact. energy: -0.281 local terms energy: -265.642528 where: bonds (distance) C4'-P energy: -52.246 bonds (distance) P-C4' energy: -50.311 flat angles C4'-P-C4' energy: -58.483 flat angles P-C4'-P energy: -32.769 tors. eta vs tors. theta energy: -71.833 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -923.839291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.839291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.839291 (E_RNA) where: Base-Base interactions energy: -514.467 where: short stacking energy: -228.328 Base-Backbone interact. energy: -1.587 local terms energy: -272.785519 where: bonds (distance) C4'-P energy: -58.050 bonds (distance) P-C4' energy: -51.342 flat angles C4'-P-C4' energy: -59.053 flat angles P-C4'-P energy: -40.929 tors. eta vs tors. theta energy: -63.412 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -847.064368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.064368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.064368 (E_RNA) where: Base-Base interactions energy: -462.433 where: short stacking energy: -191.500 Base-Backbone interact. energy: 2.916 local terms energy: -252.547179 where: bonds (distance) C4'-P energy: -53.542 bonds (distance) P-C4' energy: -55.131 flat angles C4'-P-C4' energy: -53.237 flat angles P-C4'-P energy: -38.768 tors. eta vs tors. theta energy: -51.869 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -849.405953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.405953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.005953 (E_RNA) where: Base-Base interactions energy: -476.651 where: short stacking energy: -215.499 Base-Backbone interact. energy: -0.273 local terms energy: -241.082879 where: bonds (distance) C4'-P energy: -47.267 bonds (distance) P-C4' energy: -42.348 flat angles C4'-P-C4' energy: -56.208 flat angles P-C4'-P energy: -30.448 tors. eta vs tors. theta energy: -64.812 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -755.611781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.611781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.211781 (E_RNA) where: Base-Base interactions energy: -400.881 where: short stacking energy: -184.541 Base-Backbone interact. energy: -1.036 local terms energy: -222.294060 where: bonds (distance) C4'-P energy: -47.883 bonds (distance) P-C4' energy: -57.946 flat angles C4'-P-C4' energy: -51.745 flat angles P-C4'-P energy: -20.783 tors. eta vs tors. theta energy: -43.937 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -766.760564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.760564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.360564 (E_RNA) where: Base-Base interactions energy: -443.710 where: short stacking energy: -188.651 Base-Backbone interact. energy: 2.337 local terms energy: -193.987281 where: bonds (distance) C4'-P energy: -38.410 bonds (distance) P-C4' energy: -43.656 flat angles C4'-P-C4' energy: -50.906 flat angles P-C4'-P energy: -24.993 tors. eta vs tors. theta energy: -36.022 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -743.940033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.940033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.340033 (E_RNA) where: Base-Base interactions energy: -414.183 where: short stacking energy: -175.005 Base-Backbone interact. energy: 0.922 local terms energy: -201.079296 where: bonds (distance) C4'-P energy: -52.768 bonds (distance) P-C4' energy: -39.177 flat angles C4'-P-C4' energy: -55.465 flat angles P-C4'-P energy: -18.419 tors. eta vs tors. theta energy: -35.251 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -1042.895651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.895651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.895651 (E_RNA) where: Base-Base interactions energy: -601.272 where: short stacking energy: -272.944 Base-Backbone interact. energy: -2.833 local terms energy: -303.790842 where: bonds (distance) C4'-P energy: -57.018 bonds (distance) P-C4' energy: -58.038 flat angles C4'-P-C4' energy: -65.575 flat angles P-C4'-P energy: -47.420 tors. eta vs tors. theta energy: -75.739 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -989.849121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.849121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.649121 (E_RNA) where: Base-Base interactions energy: -573.835 where: short stacking energy: -245.138 Base-Backbone interact. energy: -0.051 local terms energy: -282.763279 where: bonds (distance) C4'-P energy: -48.853 bonds (distance) P-C4' energy: -58.877 flat angles C4'-P-C4' energy: -62.211 flat angles P-C4'-P energy: -41.242 tors. eta vs tors. theta energy: -71.580 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -1006.735855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.735855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.535855 (E_RNA) where: Base-Base interactions energy: -580.240 where: short stacking energy: -260.443 Base-Backbone interact. energy: -2.019 local terms energy: -291.276744 where: bonds (distance) C4'-P energy: -47.520 bonds (distance) P-C4' energy: -59.015 flat angles C4'-P-C4' energy: -64.363 flat angles P-C4'-P energy: -44.073 tors. eta vs tors. theta energy: -76.306 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -945.726224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.726224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.926224 (E_RNA) where: Base-Base interactions energy: -547.877 where: short stacking energy: -243.227 Base-Backbone interact. energy: 0.384 local terms energy: -261.433232 where: bonds (distance) C4'-P energy: -44.731 bonds (distance) P-C4' energy: -46.418 flat angles C4'-P-C4' energy: -61.735 flat angles P-C4'-P energy: -35.167 tors. eta vs tors. theta energy: -73.383 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -923.336541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.336541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.136541 (E_RNA) where: Base-Base interactions energy: -535.370 where: short stacking energy: -210.673 Base-Backbone interact. energy: -1.334 local terms energy: -253.432720 where: bonds (distance) C4'-P energy: -45.318 bonds (distance) P-C4' energy: -53.994 flat angles C4'-P-C4' energy: -54.841 flat angles P-C4'-P energy: -42.958 tors. eta vs tors. theta energy: -56.322 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -856.940395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.940395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.940395 (E_RNA) where: Base-Base interactions energy: -489.681 where: short stacking energy: -212.219 Base-Backbone interact. energy: -0.163 local terms energy: -232.096428 where: bonds (distance) C4'-P energy: -42.219 bonds (distance) P-C4' energy: -53.163 flat angles C4'-P-C4' energy: -46.160 flat angles P-C4'-P energy: -33.723 tors. eta vs tors. theta energy: -56.831 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -820.983195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.983195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.183195 (E_RNA) where: Base-Base interactions energy: -461.854 where: short stacking energy: -209.020 Base-Backbone interact. energy: 0.708 local terms energy: -223.036806 where: bonds (distance) C4'-P energy: -35.773 bonds (distance) P-C4' energy: -43.864 flat angles C4'-P-C4' energy: -53.573 flat angles P-C4'-P energy: -32.273 tors. eta vs tors. theta energy: -57.553 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -713.989876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.989876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.189876 (E_RNA) where: Base-Base interactions energy: -396.505 where: short stacking energy: -149.360 Base-Backbone interact. energy: 2.607 local terms energy: -192.291871 where: bonds (distance) C4'-P energy: -46.506 bonds (distance) P-C4' energy: -33.986 flat angles C4'-P-C4' energy: -50.009 flat angles P-C4'-P energy: -26.347 tors. eta vs tors. theta energy: -35.443 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -772.585729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.585729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.185729 (E_RNA) where: Base-Base interactions energy: -422.908 where: short stacking energy: -187.664 Base-Backbone interact. energy: -0.790 local terms energy: -217.487372 where: bonds (distance) C4'-P energy: -42.603 bonds (distance) P-C4' energy: -52.718 flat angles C4'-P-C4' energy: -43.387 flat angles P-C4'-P energy: -29.408 tors. eta vs tors. theta energy: -49.371 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -728.072293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.072293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.272293 (E_RNA) where: Base-Base interactions energy: -382.946 where: short stacking energy: -152.035 Base-Backbone interact. energy: -1.243 local terms energy: -207.083633 where: bonds (distance) C4'-P energy: -45.547 bonds (distance) P-C4' energy: -55.467 flat angles C4'-P-C4' energy: -49.918 flat angles P-C4'-P energy: -21.392 tors. eta vs tors. theta energy: -34.760 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -1042.456822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.456822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.656822 (E_RNA) where: Base-Base interactions energy: -626.483 where: short stacking energy: -274.489 Base-Backbone interact. energy: -1.566 local terms energy: -277.607069 where: bonds (distance) C4'-P energy: -39.934 bonds (distance) P-C4' energy: -58.933 flat angles C4'-P-C4' energy: -61.212 flat angles P-C4'-P energy: -42.470 tors. eta vs tors. theta energy: -75.058 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -991.494560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.494560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.494560 (E_RNA) where: Base-Base interactions energy: -560.810 where: short stacking energy: -243.264 Base-Backbone interact. energy: 0.569 local terms energy: -296.254365 where: bonds (distance) C4'-P energy: -53.549 bonds (distance) P-C4' energy: -61.202 flat angles C4'-P-C4' energy: -63.247 flat angles P-C4'-P energy: -46.477 tors. eta vs tors. theta energy: -71.779 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -995.260580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.260580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.860580 (E_RNA) where: Base-Base interactions energy: -575.662 where: short stacking energy: -261.198 Base-Backbone interact. energy: -1.297 local terms energy: -286.901827 where: bonds (distance) C4'-P energy: -52.576 bonds (distance) P-C4' energy: -48.813 flat angles C4'-P-C4' energy: -57.655 flat angles P-C4'-P energy: -48.487 tors. eta vs tors. theta energy: -79.371 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -941.440504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.440504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.440504 (E_RNA) where: Base-Base interactions energy: -560.538 where: short stacking energy: -238.114 Base-Backbone interact. energy: -2.354 local terms energy: -252.548554 where: bonds (distance) C4'-P energy: -45.117 bonds (distance) P-C4' energy: -53.999 flat angles C4'-P-C4' energy: -53.847 flat angles P-C4'-P energy: -38.587 tors. eta vs tors. theta energy: -60.998 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -892.360338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.360338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.960338 (E_RNA) where: Base-Base interactions energy: -522.190 where: short stacking energy: -222.901 Base-Backbone interact. energy: -0.224 local terms energy: -238.546901 where: bonds (distance) C4'-P energy: -43.611 bonds (distance) P-C4' energy: -57.585 flat angles C4'-P-C4' energy: -58.913 flat angles P-C4'-P energy: -32.929 tors. eta vs tors. theta energy: -45.509 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -855.088531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.088531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.288531 (E_RNA) where: Base-Base interactions energy: -477.144 where: short stacking energy: -209.024 Base-Backbone interact. energy: 1.195 local terms energy: -242.339939 where: bonds (distance) C4'-P energy: -48.561 bonds (distance) P-C4' energy: -53.886 flat angles C4'-P-C4' energy: -51.185 flat angles P-C4'-P energy: -32.968 tors. eta vs tors. theta energy: -55.741 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -871.044574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.044574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.244574 (E_RNA) where: Base-Base interactions energy: -489.301 where: short stacking energy: -205.445 Base-Backbone interact. energy: -1.030 local terms energy: -243.913651 where: bonds (distance) C4'-P energy: -49.750 bonds (distance) P-C4' energy: -47.738 flat angles C4'-P-C4' energy: -54.823 flat angles P-C4'-P energy: -37.068 tors. eta vs tors. theta energy: -54.535 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -826.259112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.259112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.059112 (E_RNA) where: Base-Base interactions energy: -467.228 where: short stacking energy: -208.316 Base-Backbone interact. energy: -0.628 local terms energy: -225.203006 where: bonds (distance) C4'-P energy: -28.335 bonds (distance) P-C4' energy: -44.285 flat angles C4'-P-C4' energy: -58.013 flat angles P-C4'-P energy: -35.003 tors. eta vs tors. theta energy: -59.567 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -747.661265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.661265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.861265 (E_RNA) where: Base-Base interactions energy: -399.378 where: short stacking energy: -165.848 Base-Backbone interact. energy: -0.861 local terms energy: -219.621807 where: bonds (distance) C4'-P energy: -44.433 bonds (distance) P-C4' energy: -47.026 flat angles C4'-P-C4' energy: -45.276 flat angles P-C4'-P energy: -36.963 tors. eta vs tors. theta energy: -45.923 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -742.601763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.601763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.401763 (E_RNA) where: Base-Base interactions energy: -410.639 where: short stacking energy: -175.067 Base-Backbone interact. energy: 2.200 local terms energy: -200.962974 where: bonds (distance) C4'-P energy: -35.061 bonds (distance) P-C4' energy: -37.740 flat angles C4'-P-C4' energy: -54.508 flat angles P-C4'-P energy: -31.787 tors. eta vs tors. theta energy: -41.866 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -1065.476599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.476599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.476599 (E_RNA) where: Base-Base interactions energy: -631.758 where: short stacking energy: -269.382 Base-Backbone interact. energy: 1.003 local terms energy: -299.721711 where: bonds (distance) C4'-P energy: -56.066 bonds (distance) P-C4' energy: -50.549 flat angles C4'-P-C4' energy: -71.074 flat angles P-C4'-P energy: -44.726 tors. eta vs tors. theta energy: -77.307 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -997.722188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.722188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.722188 (E_RNA) where: Base-Base interactions energy: -573.902 where: short stacking energy: -250.176 Base-Backbone interact. energy: -0.476 local terms energy: -288.343706 where: bonds (distance) C4'-P energy: -46.928 bonds (distance) P-C4' energy: -60.329 flat angles C4'-P-C4' energy: -65.858 flat angles P-C4'-P energy: -38.504 tors. eta vs tors. theta energy: -76.724 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -964.467493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.467493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.467493 (E_RNA) where: Base-Base interactions energy: -561.272 where: short stacking energy: -232.461 Base-Backbone interact. energy: 1.485 local terms energy: -269.680502 where: bonds (distance) C4'-P energy: -57.251 bonds (distance) P-C4' energy: -57.789 flat angles C4'-P-C4' energy: -53.863 flat angles P-C4'-P energy: -33.391 tors. eta vs tors. theta energy: -67.387 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -986.391726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.391726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.591726 (E_RNA) where: Base-Base interactions energy: -580.916 where: short stacking energy: -249.833 Base-Backbone interact. energy: -0.582 local terms energy: -268.093619 where: bonds (distance) C4'-P energy: -47.439 bonds (distance) P-C4' energy: -57.664 flat angles C4'-P-C4' energy: -59.699 flat angles P-C4'-P energy: -31.074 tors. eta vs tors. theta energy: -72.218 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -896.285543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.285543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.285543 (E_RNA) where: Base-Base interactions energy: -511.387 where: short stacking energy: -229.012 Base-Backbone interact. energy: 0.213 local terms energy: -250.111014 where: bonds (distance) C4'-P energy: -43.818 bonds (distance) P-C4' energy: -42.032 flat angles C4'-P-C4' energy: -65.235 flat angles P-C4'-P energy: -37.006 tors. eta vs tors. theta energy: -62.020 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -847.736624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.736624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.536624 (E_RNA) where: Base-Base interactions energy: -484.244 where: short stacking energy: -214.031 Base-Backbone interact. energy: 0.836 local terms energy: -231.129286 where: bonds (distance) C4'-P energy: -50.917 bonds (distance) P-C4' energy: -46.472 flat angles C4'-P-C4' energy: -47.800 flat angles P-C4'-P energy: -29.747 tors. eta vs tors. theta energy: -56.194 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -853.021764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.021764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.021764 (E_RNA) where: Base-Base interactions energy: -465.933 where: short stacking energy: -214.286 Base-Backbone interact. energy: -0.917 local terms energy: -251.171317 where: bonds (distance) C4'-P energy: -45.829 bonds (distance) P-C4' energy: -48.683 flat angles C4'-P-C4' energy: -54.105 flat angles P-C4'-P energy: -45.079 tors. eta vs tors. theta energy: -57.475 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -820.938996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.938996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.538996 (E_RNA) where: Base-Base interactions energy: -457.117 where: short stacking energy: -202.550 Base-Backbone interact. energy: -0.329 local terms energy: -232.093097 where: bonds (distance) C4'-P energy: -50.058 bonds (distance) P-C4' energy: -43.777 flat angles C4'-P-C4' energy: -48.349 flat angles P-C4'-P energy: -36.444 tors. eta vs tors. theta energy: -53.465 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -754.731685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.731685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.531685 (E_RNA) where: Base-Base interactions energy: -431.986 where: short stacking energy: -193.156 Base-Backbone interact. energy: -1.084 local terms energy: -188.461297 where: bonds (distance) C4'-P energy: -41.793 bonds (distance) P-C4' energy: -37.255 flat angles C4'-P-C4' energy: -37.375 flat angles P-C4'-P energy: -28.557 tors. eta vs tors. theta energy: -43.481 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -707.428955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.428955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.828955 (E_RNA) where: Base-Base interactions energy: -380.168 where: short stacking energy: -150.462 Base-Backbone interact. energy: -0.232 local terms energy: -197.428949 where: bonds (distance) C4'-P energy: -41.262 bonds (distance) P-C4' energy: -49.834 flat angles C4'-P-C4' energy: -50.687 flat angles P-C4'-P energy: -24.503 tors. eta vs tors. theta energy: -31.142 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -1070.526148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.526148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.726148 (E_RNA) where: Base-Base interactions energy: -635.135 where: short stacking energy: -272.387 Base-Backbone interact. energy: 0.092 local terms energy: -298.682973 where: bonds (distance) C4'-P energy: -53.377 bonds (distance) P-C4' energy: -56.197 flat angles C4'-P-C4' energy: -66.562 flat angles P-C4'-P energy: -42.347 tors. eta vs tors. theta energy: -80.201 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -999.934311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.934311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.934311 (E_RNA) where: Base-Base interactions energy: -604.159 where: short stacking energy: -257.123 Base-Backbone interact. energy: 2.114 local terms energy: -262.888806 where: bonds (distance) C4'-P energy: -58.340 bonds (distance) P-C4' energy: -43.305 flat angles C4'-P-C4' energy: -61.335 flat angles P-C4'-P energy: -31.121 tors. eta vs tors. theta energy: -68.788 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -960.977168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.977168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.777168 (E_RNA) where: Base-Base interactions energy: -550.852 where: short stacking energy: -259.011 Base-Backbone interact. energy: 0.999 local terms energy: -277.924473 where: bonds (distance) C4'-P energy: -45.014 bonds (distance) P-C4' energy: -58.701 flat angles C4'-P-C4' energy: -59.389 flat angles P-C4'-P energy: -38.079 tors. eta vs tors. theta energy: -76.742 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -998.144636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.144636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.544636 (E_RNA) where: Base-Base interactions energy: -573.318 where: short stacking energy: -251.380 Base-Backbone interact. energy: -3.996 local terms energy: -291.230803 where: bonds (distance) C4'-P energy: -49.182 bonds (distance) P-C4' energy: -54.974 flat angles C4'-P-C4' energy: -61.018 flat angles P-C4'-P energy: -49.832 tors. eta vs tors. theta energy: -76.225 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -919.384792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.384792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.584792 (E_RNA) where: Base-Base interactions energy: -515.367 where: short stacking energy: -225.059 Base-Backbone interact. energy: -1.171 local terms energy: -266.047092 where: bonds (distance) C4'-P energy: -55.115 bonds (distance) P-C4' energy: -53.786 flat angles C4'-P-C4' energy: -59.832 flat angles P-C4'-P energy: -35.762 tors. eta vs tors. theta energy: -61.553 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -882.483334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.483334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.283334 (E_RNA) where: Base-Base interactions energy: -501.603 where: short stacking energy: -209.955 Base-Backbone interact. energy: -1.268 local terms energy: -246.412415 where: bonds (distance) C4'-P energy: -51.517 bonds (distance) P-C4' energy: -52.686 flat angles C4'-P-C4' energy: -51.406 flat angles P-C4'-P energy: -37.124 tors. eta vs tors. theta energy: -53.680 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -849.534093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.534093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.134093 (E_RNA) where: Base-Base interactions energy: -487.554 where: short stacking energy: -212.069 Base-Backbone interact. energy: -0.657 local terms energy: -229.923142 where: bonds (distance) C4'-P energy: -48.003 bonds (distance) P-C4' energy: -34.972 flat angles C4'-P-C4' energy: -48.702 flat angles P-C4'-P energy: -34.886 tors. eta vs tors. theta energy: -63.361 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -846.596686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.596686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.796686 (E_RNA) where: Base-Base interactions energy: -462.236 where: short stacking energy: -209.503 Base-Backbone interact. energy: -0.605 local terms energy: -246.956150 where: bonds (distance) C4'-P energy: -45.581 bonds (distance) P-C4' energy: -42.913 flat angles C4'-P-C4' energy: -62.353 flat angles P-C4'-P energy: -38.519 tors. eta vs tors. theta energy: -57.590 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -767.165585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.165585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.165585 (E_RNA) where: Base-Base interactions energy: -411.857 where: short stacking energy: -166.024 Base-Backbone interact. energy: 0.851 local terms energy: -221.159862 where: bonds (distance) C4'-P energy: -45.607 bonds (distance) P-C4' energy: -54.602 flat angles C4'-P-C4' energy: -48.499 flat angles P-C4'-P energy: -29.621 tors. eta vs tors. theta energy: -42.830 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -720.790053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.790053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.990053 (E_RNA) where: Base-Base interactions energy: -387.627 where: short stacking energy: -156.837 Base-Backbone interact. energy: 1.315 local terms energy: -206.678361 where: bonds (distance) C4'-P energy: -43.761 bonds (distance) P-C4' energy: -41.464 flat angles C4'-P-C4' energy: -50.898 flat angles P-C4'-P energy: -38.404 tors. eta vs tors. theta energy: -32.151 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -1054.954071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.954071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.154071 (E_RNA) where: Base-Base interactions energy: -628.866 where: short stacking energy: -248.139 Base-Backbone interact. energy: -2.254 local terms energy: -287.033987 where: bonds (distance) C4'-P energy: -57.351 bonds (distance) P-C4' energy: -53.363 flat angles C4'-P-C4' energy: -61.843 flat angles P-C4'-P energy: -44.251 tors. eta vs tors. theta energy: -70.226 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -1018.302427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.302427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.702427 (E_RNA) where: Base-Base interactions energy: -612.975 where: short stacking energy: -232.073 Base-Backbone interact. energy: -1.593 local terms energy: -274.134932 where: bonds (distance) C4'-P energy: -56.516 bonds (distance) P-C4' energy: -51.490 flat angles C4'-P-C4' energy: -58.417 flat angles P-C4'-P energy: -38.410 tors. eta vs tors. theta energy: -69.302 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -979.684679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.684679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.284679 (E_RNA) where: Base-Base interactions energy: -570.666 where: short stacking energy: -252.150 Base-Backbone interact. energy: 0.414 local terms energy: -278.032949 where: bonds (distance) C4'-P energy: -56.059 bonds (distance) P-C4' energy: -50.540 flat angles C4'-P-C4' energy: -59.197 flat angles P-C4'-P energy: -35.591 tors. eta vs tors. theta energy: -76.646 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -971.498116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.498116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.098116 (E_RNA) where: Base-Base interactions energy: -560.072 where: short stacking energy: -245.495 Base-Backbone interact. energy: -0.471 local terms energy: -279.555435 where: bonds (distance) C4'-P energy: -61.639 bonds (distance) P-C4' energy: -51.982 flat angles C4'-P-C4' energy: -57.638 flat angles P-C4'-P energy: -35.334 tors. eta vs tors. theta energy: -72.962 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -902.041387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.041387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.041387 (E_RNA) where: Base-Base interactions energy: -540.845 where: short stacking energy: -240.228 Base-Backbone interact. energy: -0.724 local terms energy: -225.471888 where: bonds (distance) C4'-P energy: -39.502 bonds (distance) P-C4' energy: -48.682 flat angles C4'-P-C4' energy: -50.570 flat angles P-C4'-P energy: -28.076 tors. eta vs tors. theta energy: -58.642 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -903.229804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.229804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.429804 (E_RNA) where: Base-Base interactions energy: -514.527 where: short stacking energy: -218.809 Base-Backbone interact. energy: 1.326 local terms energy: -253.228931 where: bonds (distance) C4'-P energy: -47.985 bonds (distance) P-C4' energy: -46.030 flat angles C4'-P-C4' energy: -57.005 flat angles P-C4'-P energy: -38.189 tors. eta vs tors. theta energy: -64.020 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -877.569865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.569865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.169865 (E_RNA) where: Base-Base interactions energy: -485.741 where: short stacking energy: -220.006 Base-Backbone interact. energy: -0.847 local terms energy: -259.582239 where: bonds (distance) C4'-P energy: -49.380 bonds (distance) P-C4' energy: -49.923 flat angles C4'-P-C4' energy: -60.680 flat angles P-C4'-P energy: -33.369 tors. eta vs tors. theta energy: -66.230 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -834.431565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.431565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.431565 (E_RNA) where: Base-Base interactions energy: -473.792 where: short stacking energy: -195.722 Base-Backbone interact. energy: 0.377 local terms energy: -226.017315 where: bonds (distance) C4'-P energy: -38.058 bonds (distance) P-C4' energy: -55.719 flat angles C4'-P-C4' energy: -33.570 flat angles P-C4'-P energy: -39.438 tors. eta vs tors. theta energy: -59.231 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -756.460957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.460957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.460957 (E_RNA) where: Base-Base interactions energy: -418.646 where: short stacking energy: -165.706 Base-Backbone interact. energy: -0.766 local terms energy: -202.048733 where: bonds (distance) C4'-P energy: -41.501 bonds (distance) P-C4' energy: -42.313 flat angles C4'-P-C4' energy: -55.061 flat angles P-C4'-P energy: -26.218 tors. eta vs tors. theta energy: -36.956 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -773.040041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.040041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.640041 (E_RNA) where: Base-Base interactions energy: -422.556 where: short stacking energy: -177.300 Base-Backbone interact. energy: 1.008 local terms energy: -220.091592 where: bonds (distance) C4'-P energy: -49.045 bonds (distance) P-C4' energy: -54.750 flat angles C4'-P-C4' energy: -45.936 flat angles P-C4'-P energy: -29.252 tors. eta vs tors. theta energy: -41.109 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -1060.303584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.303584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.503584 (E_RNA) where: Base-Base interactions energy: -633.313 where: short stacking energy: -261.111 Base-Backbone interact. energy: -1.464 local terms energy: -288.726551 where: bonds (distance) C4'-P energy: -58.141 bonds (distance) P-C4' energy: -50.774 flat angles C4'-P-C4' energy: -64.112 flat angles P-C4'-P energy: -43.553 tors. eta vs tors. theta energy: -72.146 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -1011.062671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.062671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.062671 (E_RNA) where: Base-Base interactions energy: -587.948 where: short stacking energy: -234.882 Base-Backbone interact. energy: 0.063 local terms energy: -288.177423 where: bonds (distance) C4'-P energy: -54.860 bonds (distance) P-C4' energy: -60.564 flat angles C4'-P-C4' energy: -62.640 flat angles P-C4'-P energy: -40.951 tors. eta vs tors. theta energy: -69.162 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -985.488668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.488668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.288668 (E_RNA) where: Base-Base interactions energy: -586.901 where: short stacking energy: -242.772 Base-Backbone interact. energy: -0.508 local terms energy: -264.879561 where: bonds (distance) C4'-P energy: -57.031 bonds (distance) P-C4' energy: -46.085 flat angles C4'-P-C4' energy: -56.872 flat angles P-C4'-P energy: -35.244 tors. eta vs tors. theta energy: -69.647 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -956.298285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.298285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.098285 (E_RNA) where: Base-Base interactions energy: -552.964 where: short stacking energy: -259.172 Base-Backbone interact. energy: -0.399 local terms energy: -269.735652 where: bonds (distance) C4'-P energy: -50.164 bonds (distance) P-C4' energy: -52.019 flat angles C4'-P-C4' energy: -61.947 flat angles P-C4'-P energy: -36.234 tors. eta vs tors. theta energy: -69.371 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -948.066174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.066174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.266174 (E_RNA) where: Base-Base interactions energy: -538.541 where: short stacking energy: -238.111 Base-Backbone interact. energy: 0.763 local terms energy: -273.487481 where: bonds (distance) C4'-P energy: -52.950 bonds (distance) P-C4' energy: -53.597 flat angles C4'-P-C4' energy: -58.241 flat angles P-C4'-P energy: -37.003 tors. eta vs tors. theta energy: -71.696 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -927.347620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.347620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.347620 (E_RNA) where: Base-Base interactions energy: -541.770 where: short stacking energy: -219.654 Base-Backbone interact. energy: -0.169 local terms energy: -250.407813 where: bonds (distance) C4'-P energy: -44.672 bonds (distance) P-C4' energy: -45.935 flat angles C4'-P-C4' energy: -61.243 flat angles P-C4'-P energy: -34.957 tors. eta vs tors. theta energy: -63.600 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -849.150352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.150352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.950352 (E_RNA) where: Base-Base interactions energy: -483.472 where: short stacking energy: -213.547 Base-Backbone interact. energy: 0.877 local terms energy: -233.355820 where: bonds (distance) C4'-P energy: -48.435 bonds (distance) P-C4' energy: -54.329 flat angles C4'-P-C4' energy: -51.770 flat angles P-C4'-P energy: -25.268 tors. eta vs tors. theta energy: -53.553 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -818.253815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.253815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.253815 (E_RNA) where: Base-Base interactions energy: -441.819 where: short stacking energy: -170.413 Base-Backbone interact. energy: -2.901 local terms energy: -238.534325 where: bonds (distance) C4'-P energy: -49.093 bonds (distance) P-C4' energy: -56.559 flat angles C4'-P-C4' energy: -45.939 flat angles P-C4'-P energy: -43.274 tors. eta vs tors. theta energy: -43.669 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -765.359314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.359314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.559314 (E_RNA) where: Base-Base interactions energy: -428.233 where: short stacking energy: -194.470 Base-Backbone interact. energy: 1.983 local terms energy: -202.309675 where: bonds (distance) C4'-P energy: -32.493 bonds (distance) P-C4' energy: -42.045 flat angles C4'-P-C4' energy: -49.457 flat angles P-C4'-P energy: -27.737 tors. eta vs tors. theta energy: -50.578 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -745.346782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.346782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.146782 (E_RNA) where: Base-Base interactions energy: -399.201 where: short stacking energy: -154.556 Base-Backbone interact. energy: -0.363 local terms energy: -221.583136 where: bonds (distance) C4'-P energy: -48.547 bonds (distance) P-C4' energy: -50.588 flat angles C4'-P-C4' energy: -47.774 flat angles P-C4'-P energy: -31.278 tors. eta vs tors. theta energy: -43.397 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -1053.346778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.346778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.346778 (E_RNA) where: Base-Base interactions energy: -631.415 where: short stacking energy: -257.082 Base-Backbone interact. energy: 3.322 local terms energy: -290.254042 where: bonds (distance) C4'-P energy: -51.603 bonds (distance) P-C4' energy: -58.690 flat angles C4'-P-C4' energy: -60.313 flat angles P-C4'-P energy: -40.240 tors. eta vs tors. theta energy: -79.409 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -1021.392745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.392745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.392745 (E_RNA) where: Base-Base interactions energy: -594.651 where: short stacking energy: -260.456 Base-Backbone interact. energy: 0.199 local terms energy: -291.940820 where: bonds (distance) C4'-P energy: -58.425 bonds (distance) P-C4' energy: -63.805 flat angles C4'-P-C4' energy: -60.555 flat angles P-C4'-P energy: -39.793 tors. eta vs tors. theta energy: -69.362 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -1005.775832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.775832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.575832 (E_RNA) where: Base-Base interactions energy: -592.892 where: short stacking energy: -246.497 Base-Backbone interact. energy: -0.449 local terms energy: -279.234675 where: bonds (distance) C4'-P energy: -46.814 bonds (distance) P-C4' energy: -50.964 flat angles C4'-P-C4' energy: -64.200 flat angles P-C4'-P energy: -39.870 tors. eta vs tors. theta energy: -77.388 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -926.579695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.579695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.779695 (E_RNA) where: Base-Base interactions energy: -538.279 where: short stacking energy: -245.307 Base-Backbone interact. energy: -0.695 local terms energy: -250.805669 where: bonds (distance) C4'-P energy: -42.998 bonds (distance) P-C4' energy: -53.780 flat angles C4'-P-C4' energy: -48.833 flat angles P-C4'-P energy: -35.961 tors. eta vs tors. theta energy: -69.234 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -948.631200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.631200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.831200 (E_RNA) where: Base-Base interactions energy: -532.721 where: short stacking energy: -207.293 Base-Backbone interact. energy: -0.111 local terms energy: -278.999428 where: bonds (distance) C4'-P energy: -59.874 bonds (distance) P-C4' energy: -55.754 flat angles C4'-P-C4' energy: -57.369 flat angles P-C4'-P energy: -40.653 tors. eta vs tors. theta energy: -65.350 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -899.484447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.484447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.684447 (E_RNA) where: Base-Base interactions energy: -519.718 where: short stacking energy: -217.722 Base-Backbone interact. energy: -0.387 local terms energy: -242.580216 where: bonds (distance) C4'-P energy: -49.766 bonds (distance) P-C4' energy: -53.390 flat angles C4'-P-C4' energy: -51.521 flat angles P-C4'-P energy: -25.970 tors. eta vs tors. theta energy: -61.933 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -881.372181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.372181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.972181 (E_RNA) where: Base-Base interactions energy: -515.201 where: short stacking energy: -222.935 Base-Backbone interact. energy: -0.890 local terms energy: -233.881192 where: bonds (distance) C4'-P energy: -51.119 bonds (distance) P-C4' energy: -43.591 flat angles C4'-P-C4' energy: -49.262 flat angles P-C4'-P energy: -28.934 tors. eta vs tors. theta energy: -60.975 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -855.937103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.937103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.337103 (E_RNA) where: Base-Base interactions energy: -491.155 where: short stacking energy: -217.864 Base-Backbone interact. energy: 1.608 local terms energy: -236.790672 where: bonds (distance) C4'-P energy: -46.617 bonds (distance) P-C4' energy: -41.676 flat angles C4'-P-C4' energy: -55.793 flat angles P-C4'-P energy: -35.772 tors. eta vs tors. theta energy: -56.933 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -730.933992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.933992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.133992 (E_RNA) where: Base-Base interactions energy: -389.410 where: short stacking energy: -157.675 Base-Backbone interact. energy: -0.871 local terms energy: -203.852849 where: bonds (distance) C4'-P energy: -46.287 bonds (distance) P-C4' energy: -47.520 flat angles C4'-P-C4' energy: -49.722 flat angles P-C4'-P energy: -33.600 tors. eta vs tors. theta energy: -26.724 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -734.180752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.180752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.580752 (E_RNA) where: Base-Base interactions energy: -411.921 where: short stacking energy: -174.841 Base-Backbone interact. energy: -0.875 local terms energy: -191.783865 where: bonds (distance) C4'-P energy: -42.566 bonds (distance) P-C4' energy: -42.258 flat angles C4'-P-C4' energy: -49.856 flat angles P-C4'-P energy: -14.026 tors. eta vs tors. theta energy: -43.078 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -1051.474861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.474861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.474861 (E_RNA) where: Base-Base interactions energy: -615.209 where: short stacking energy: -265.309 Base-Backbone interact. energy: -1.801 local terms energy: -299.464812 where: bonds (distance) C4'-P energy: -54.821 bonds (distance) P-C4' energy: -62.349 flat angles C4'-P-C4' energy: -61.701 flat angles P-C4'-P energy: -41.701 tors. eta vs tors. theta energy: -78.892 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -1030.602573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.602573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.602573 (E_RNA) where: Base-Base interactions energy: -611.515 where: short stacking energy: -256.527 Base-Backbone interact. energy: -1.161 local terms energy: -282.926064 where: bonds (distance) C4'-P energy: -58.177 bonds (distance) P-C4' energy: -51.430 flat angles C4'-P-C4' energy: -60.278 flat angles P-C4'-P energy: -46.008 tors. eta vs tors. theta energy: -67.032 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -1029.519055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.519055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.719055 (E_RNA) where: Base-Base interactions energy: -604.718 where: short stacking energy: -250.755 Base-Backbone interact. energy: -1.068 local terms energy: -286.932740 where: bonds (distance) C4'-P energy: -44.749 bonds (distance) P-C4' energy: -65.781 flat angles C4'-P-C4' energy: -62.821 flat angles P-C4'-P energy: -40.023 tors. eta vs tors. theta energy: -73.559 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -956.337415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.337415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.537415 (E_RNA) where: Base-Base interactions energy: -538.858 where: short stacking energy: -232.813 Base-Backbone interact. energy: -0.425 local terms energy: -280.254621 where: bonds (distance) C4'-P energy: -46.873 bonds (distance) P-C4' energy: -52.276 flat angles C4'-P-C4' energy: -67.329 flat angles P-C4'-P energy: -46.284 tors. eta vs tors. theta energy: -67.492 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -918.940120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.940120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.940120 (E_RNA) where: Base-Base interactions energy: -532.877 where: short stacking energy: -243.041 Base-Backbone interact. energy: -0.790 local terms energy: -250.273444 where: bonds (distance) C4'-P energy: -46.082 bonds (distance) P-C4' energy: -46.145 flat angles C4'-P-C4' energy: -52.730 flat angles P-C4'-P energy: -28.102 tors. eta vs tors. theta energy: -77.215 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -870.447844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.447844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.447844 (E_RNA) where: Base-Base interactions energy: -476.999 where: short stacking energy: -195.492 Base-Backbone interact. energy: 0.192 local terms energy: -258.640845 where: bonds (distance) C4'-P energy: -49.180 bonds (distance) P-C4' energy: -52.470 flat angles C4'-P-C4' energy: -58.642 flat angles P-C4'-P energy: -41.145 tors. eta vs tors. theta energy: -57.205 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -833.314532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.314532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.114532 (E_RNA) where: Base-Base interactions energy: -471.253 where: short stacking energy: -198.363 Base-Backbone interact. energy: 1.153 local terms energy: -230.014562 where: bonds (distance) C4'-P energy: -50.379 bonds (distance) P-C4' energy: -52.542 flat angles C4'-P-C4' energy: -40.066 flat angles P-C4'-P energy: -35.755 tors. eta vs tors. theta energy: -51.273 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -818.242770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.242770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.042770 (E_RNA) where: Base-Base interactions energy: -472.717 where: short stacking energy: -217.109 Base-Backbone interact. energy: 1.094 local terms energy: -213.419929 where: bonds (distance) C4'-P energy: -34.028 bonds (distance) P-C4' energy: -48.054 flat angles C4'-P-C4' energy: -49.672 flat angles P-C4'-P energy: -28.478 tors. eta vs tors. theta energy: -53.189 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -746.339651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.339651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.139651 (E_RNA) where: Base-Base interactions energy: -399.398 where: short stacking energy: -160.727 Base-Backbone interact. energy: 1.029 local terms energy: -214.770580 where: bonds (distance) C4'-P energy: -42.675 bonds (distance) P-C4' energy: -55.907 flat angles C4'-P-C4' energy: -45.508 flat angles P-C4'-P energy: -38.489 tors. eta vs tors. theta energy: -32.191 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -745.734515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.734515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.534515 (E_RNA) where: Base-Base interactions energy: -390.913 where: short stacking energy: -176.549 Base-Backbone interact. energy: 1.679 local terms energy: -223.300513 where: bonds (distance) C4'-P energy: -47.289 bonds (distance) P-C4' energy: -45.306 flat angles C4'-P-C4' energy: -45.779 flat angles P-C4'-P energy: -41.307 tors. eta vs tors. theta energy: -43.620 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -1051.034960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.034960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.634960 (E_RNA) where: Base-Base interactions energy: -617.316 where: short stacking energy: -272.909 Base-Backbone interact. energy: -1.725 local terms energy: -300.593577 where: bonds (distance) C4'-P energy: -57.964 bonds (distance) P-C4' energy: -60.454 flat angles C4'-P-C4' energy: -60.733 flat angles P-C4'-P energy: -44.971 tors. eta vs tors. theta energy: -76.472 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -1027.781540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.781540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.981540 (E_RNA) where: Base-Base interactions energy: -593.369 where: short stacking energy: -254.497 Base-Backbone interact. energy: -1.473 local terms energy: -296.139529 where: bonds (distance) C4'-P energy: -55.370 bonds (distance) P-C4' energy: -63.673 flat angles C4'-P-C4' energy: -63.881 flat angles P-C4'-P energy: -41.629 tors. eta vs tors. theta energy: -71.586 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -1014.148834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.148834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.348834 (E_RNA) where: Base-Base interactions energy: -599.017 where: short stacking energy: -233.889 Base-Backbone interact. energy: -1.640 local terms energy: -276.691191 where: bonds (distance) C4'-P energy: -50.570 bonds (distance) P-C4' energy: -52.633 flat angles C4'-P-C4' energy: -55.443 flat angles P-C4'-P energy: -41.657 tors. eta vs tors. theta energy: -76.388 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -966.510021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.510021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.510021 (E_RNA) where: Base-Base interactions energy: -565.327 where: short stacking energy: -229.972 Base-Backbone interact. energy: 0.494 local terms energy: -266.677164 where: bonds (distance) C4'-P energy: -56.789 bonds (distance) P-C4' energy: -50.769 flat angles C4'-P-C4' energy: -60.124 flat angles P-C4'-P energy: -37.605 tors. eta vs tors. theta energy: -61.390 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -953.426921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.426921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.426921 (E_RNA) where: Base-Base interactions energy: -532.957 where: short stacking energy: -227.212 Base-Backbone interact. energy: -3.347 local terms energy: -282.123803 where: bonds (distance) C4'-P energy: -61.348 bonds (distance) P-C4' energy: -50.118 flat angles C4'-P-C4' energy: -58.334 flat angles P-C4'-P energy: -41.431 tors. eta vs tors. theta energy: -70.893 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -877.822882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.822882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.822882 (E_RNA) where: Base-Base interactions energy: -478.440 where: short stacking energy: -203.863 Base-Backbone interact. energy: -0.900 local terms energy: -263.483006 where: bonds (distance) C4'-P energy: -56.413 bonds (distance) P-C4' energy: -54.564 flat angles C4'-P-C4' energy: -59.373 flat angles P-C4'-P energy: -35.705 tors. eta vs tors. theta energy: -57.428 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -848.752914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.752914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.952914 (E_RNA) where: Base-Base interactions energy: -462.906 where: short stacking energy: -188.232 Base-Backbone interact. energy: -0.949 local terms energy: -248.097680 where: bonds (distance) C4'-P energy: -47.930 bonds (distance) P-C4' energy: -53.074 flat angles C4'-P-C4' energy: -59.939 flat angles P-C4'-P energy: -35.235 tors. eta vs tors. theta energy: -51.920 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -813.176836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.176836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.576836 (E_RNA) where: Base-Base interactions energy: -434.677 where: short stacking energy: -194.580 Base-Backbone interact. energy: -0.674 local terms energy: -248.226134 where: bonds (distance) C4'-P energy: -48.652 bonds (distance) P-C4' energy: -55.607 flat angles C4'-P-C4' energy: -61.402 flat angles P-C4'-P energy: -26.694 tors. eta vs tors. theta energy: -55.871 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -759.923768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.923768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.923768 (E_RNA) where: Base-Base interactions energy: -403.235 where: short stacking energy: -165.394 Base-Backbone interact. energy: -1.771 local terms energy: -219.917780 where: bonds (distance) C4'-P energy: -46.596 bonds (distance) P-C4' energy: -38.656 flat angles C4'-P-C4' energy: -59.038 flat angles P-C4'-P energy: -34.886 tors. eta vs tors. theta energy: -40.741 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -725.615650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.615650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.215650 (E_RNA) where: Base-Base interactions energy: -394.400 where: short stacking energy: -154.881 Base-Backbone interact. energy: -2.144 local terms energy: -197.670999 where: bonds (distance) C4'-P energy: -41.631 bonds (distance) P-C4' energy: -42.783 flat angles C4'-P-C4' energy: -44.613 flat angles P-C4'-P energy: -24.058 tors. eta vs tors. theta energy: -44.586 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -1065.819103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.819103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.019103 (E_RNA) where: Base-Base interactions energy: -624.540 where: short stacking energy: -275.032 Base-Backbone interact. energy: -0.464 local terms energy: -304.014911 where: bonds (distance) C4'-P energy: -50.071 bonds (distance) P-C4' energy: -61.992 flat angles C4'-P-C4' energy: -64.786 flat angles P-C4'-P energy: -45.523 tors. eta vs tors. theta energy: -81.643 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -1010.296732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.296732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.696732 (E_RNA) where: Base-Base interactions energy: -606.096 where: short stacking energy: -235.858 Base-Backbone interact. energy: -1.389 local terms energy: -273.210991 where: bonds (distance) C4'-P energy: -56.973 bonds (distance) P-C4' energy: -50.958 flat angles C4'-P-C4' energy: -63.485 flat angles P-C4'-P energy: -35.255 tors. eta vs tors. theta energy: -66.540 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -995.012145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.012145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.812145 (E_RNA) where: Base-Base interactions energy: -588.717 where: short stacking energy: -247.873 Base-Backbone interact. energy: 0.664 local terms energy: -273.759041 where: bonds (distance) C4'-P energy: -51.986 bonds (distance) P-C4' energy: -53.766 flat angles C4'-P-C4' energy: -59.928 flat angles P-C4'-P energy: -32.312 tors. eta vs tors. theta energy: -75.767 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -963.757400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.757400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.957400 (E_RNA) where: Base-Base interactions energy: -564.405 where: short stacking energy: -245.424 Base-Backbone interact. energy: -0.488 local terms energy: -262.064646 where: bonds (distance) C4'-P energy: -57.239 bonds (distance) P-C4' energy: -47.805 flat angles C4'-P-C4' energy: -54.744 flat angles P-C4'-P energy: -33.107 tors. eta vs tors. theta energy: -69.169 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -931.575861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.575861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.375861 (E_RNA) where: Base-Base interactions energy: -539.148 where: short stacking energy: -231.235 Base-Backbone interact. energy: -1.494 local terms energy: -257.733211 where: bonds (distance) C4'-P energy: -46.635 bonds (distance) P-C4' energy: -50.690 flat angles C4'-P-C4' energy: -56.095 flat angles P-C4'-P energy: -43.842 tors. eta vs tors. theta energy: -60.471 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -869.733928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.733928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.333928 (E_RNA) where: Base-Base interactions energy: -490.122 where: short stacking energy: -212.466 Base-Backbone interact. energy: 1.584 local terms energy: -249.795389 where: bonds (distance) C4'-P energy: -46.264 bonds (distance) P-C4' energy: -47.034 flat angles C4'-P-C4' energy: -54.884 flat angles P-C4'-P energy: -44.749 tors. eta vs tors. theta energy: -56.864 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -855.800165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.800165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.600165 (E_RNA) where: Base-Base interactions energy: -475.247 where: short stacking energy: -206.507 Base-Backbone interact. energy: -1.397 local terms energy: -245.955399 where: bonds (distance) C4'-P energy: -49.714 bonds (distance) P-C4' energy: -50.332 flat angles C4'-P-C4' energy: -55.117 flat angles P-C4'-P energy: -33.836 tors. eta vs tors. theta energy: -56.957 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -799.804112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.804112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.404112 (E_RNA) where: Base-Base interactions energy: -436.052 where: short stacking energy: -178.784 Base-Backbone interact. energy: -0.067 local terms energy: -232.285078 where: bonds (distance) C4'-P energy: -49.429 bonds (distance) P-C4' energy: -47.441 flat angles C4'-P-C4' energy: -54.564 flat angles P-C4'-P energy: -31.267 tors. eta vs tors. theta energy: -49.584 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -797.946583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.946583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.346583 (E_RNA) where: Base-Base interactions energy: -441.655 where: short stacking energy: -171.335 Base-Backbone interact. energy: 0.670 local terms energy: -227.361368 where: bonds (distance) C4'-P energy: -37.530 bonds (distance) P-C4' energy: -52.319 flat angles C4'-P-C4' energy: -61.557 flat angles P-C4'-P energy: -31.559 tors. eta vs tors. theta energy: -44.397 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -732.313151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.313151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.113151 (E_RNA) where: Base-Base interactions energy: -406.115 where: short stacking energy: -182.898 Base-Backbone interact. energy: -1.038 local terms energy: -191.960080 where: bonds (distance) C4'-P energy: -41.060 bonds (distance) P-C4' energy: -46.311 flat angles C4'-P-C4' energy: -46.372 flat angles P-C4'-P energy: -16.157 tors. eta vs tors. theta energy: -42.060 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -1071.347063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.347063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.347063 (E_RNA) where: Base-Base interactions energy: -645.904 where: short stacking energy: -262.472 Base-Backbone interact. energy: -0.715 local terms energy: -289.728521 where: bonds (distance) C4'-P energy: -49.834 bonds (distance) P-C4' energy: -61.325 flat angles C4'-P-C4' energy: -63.681 flat angles P-C4'-P energy: -33.300 tors. eta vs tors. theta energy: -81.588 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -1033.150005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.150005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.950005 (E_RNA) where: Base-Base interactions energy: -620.500 where: short stacking energy: -246.539 Base-Backbone interact. energy: -0.478 local terms energy: -278.972624 where: bonds (distance) C4'-P energy: -57.342 bonds (distance) P-C4' energy: -54.580 flat angles C4'-P-C4' energy: -55.617 flat angles P-C4'-P energy: -40.965 tors. eta vs tors. theta energy: -70.468 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -995.349337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.349337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.549337 (E_RNA) where: Base-Base interactions energy: -588.410 where: short stacking energy: -241.920 Base-Backbone interact. energy: -0.879 local terms energy: -269.259358 where: bonds (distance) C4'-P energy: -55.045 bonds (distance) P-C4' energy: -49.416 flat angles C4'-P-C4' energy: -60.065 flat angles P-C4'-P energy: -42.785 tors. eta vs tors. theta energy: -61.948 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -970.962547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.962547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.962547 (E_RNA) where: Base-Base interactions energy: -565.660 where: short stacking energy: -243.778 Base-Backbone interact. energy: -0.671 local terms energy: -269.631011 where: bonds (distance) C4'-P energy: -57.591 bonds (distance) P-C4' energy: -52.675 flat angles C4'-P-C4' energy: -59.452 flat angles P-C4'-P energy: -24.115 tors. eta vs tors. theta energy: -75.798 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -914.990736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.990736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.990736 (E_RNA) where: Base-Base interactions energy: -525.975 where: short stacking energy: -204.398 Base-Backbone interact. energy: -0.567 local terms energy: -253.448715 where: bonds (distance) C4'-P energy: -50.277 bonds (distance) P-C4' energy: -56.589 flat angles C4'-P-C4' energy: -57.247 flat angles P-C4'-P energy: -30.852 tors. eta vs tors. theta energy: -58.483 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -868.423946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.423946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.623946 (E_RNA) where: Base-Base interactions energy: -492.687 where: short stacking energy: -209.783 Base-Backbone interact. energy: -0.208 local terms energy: -247.728852 where: bonds (distance) C4'-P energy: -45.194 bonds (distance) P-C4' energy: -56.432 flat angles C4'-P-C4' energy: -56.558 flat angles P-C4'-P energy: -29.944 tors. eta vs tors. theta energy: -59.601 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -907.531878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.531878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.531878 (E_RNA) where: Base-Base interactions energy: -516.210 where: short stacking energy: -215.553 Base-Backbone interact. energy: -0.574 local terms energy: -255.748161 where: bonds (distance) C4'-P energy: -50.816 bonds (distance) P-C4' energy: -47.353 flat angles C4'-P-C4' energy: -63.139 flat angles P-C4'-P energy: -29.117 tors. eta vs tors. theta energy: -65.323 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -788.290351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.290351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.490351 (E_RNA) where: Base-Base interactions energy: -430.733 where: short stacking energy: -164.434 Base-Backbone interact. energy: -2.623 local terms energy: -218.134094 where: bonds (distance) C4'-P energy: -41.929 bonds (distance) P-C4' energy: -43.728 flat angles C4'-P-C4' energy: -50.650 flat angles P-C4'-P energy: -31.156 tors. eta vs tors. theta energy: -50.671 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -744.761665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.761665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.761665 (E_RNA) where: Base-Base interactions energy: -405.925 where: short stacking energy: -155.935 Base-Backbone interact. energy: 6.123 local terms energy: -209.959666 where: bonds (distance) C4'-P energy: -49.317 bonds (distance) P-C4' energy: -42.469 flat angles C4'-P-C4' energy: -45.291 flat angles P-C4'-P energy: -27.457 tors. eta vs tors. theta energy: -45.427 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -782.112951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.112951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.312951 (E_RNA) where: Base-Base interactions energy: -414.988 where: short stacking energy: -177.687 Base-Backbone interact. energy: -0.864 local terms energy: -229.461307 where: bonds (distance) C4'-P energy: -42.845 bonds (distance) P-C4' energy: -52.794 flat angles C4'-P-C4' energy: -54.724 flat angles P-C4'-P energy: -32.201 tors. eta vs tors. theta energy: -46.898 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -1038.506106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.506106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.706106 (E_RNA) where: Base-Base interactions energy: -605.425 where: short stacking energy: -262.913 Base-Backbone interact. energy: -0.182 local terms energy: -296.099586 where: bonds (distance) C4'-P energy: -58.630 bonds (distance) P-C4' energy: -55.947 flat angles C4'-P-C4' energy: -65.057 flat angles P-C4'-P energy: -35.383 tors. eta vs tors. theta energy: -81.082 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -1025.610646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.610646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.610646 (E_RNA) where: Base-Base interactions energy: -617.461 where: short stacking energy: -228.170 Base-Backbone interact. energy: -1.460 local terms energy: -271.689921 where: bonds (distance) C4'-P energy: -55.162 bonds (distance) P-C4' energy: -58.203 flat angles C4'-P-C4' energy: -66.671 flat angles P-C4'-P energy: -36.315 tors. eta vs tors. theta energy: -55.339 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -985.115111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.115111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.515111 (E_RNA) where: Base-Base interactions energy: -582.820 where: short stacking energy: -251.843 Base-Backbone interact. energy: -0.641 local terms energy: -272.054504 where: bonds (distance) C4'-P energy: -53.176 bonds (distance) P-C4' energy: -53.664 flat angles C4'-P-C4' energy: -61.012 flat angles P-C4'-P energy: -34.043 tors. eta vs tors. theta energy: -70.161 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -1015.267495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.267495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.467495 (E_RNA) where: Base-Base interactions energy: -599.386 where: short stacking energy: -255.638 Base-Backbone interact. energy: -0.329 local terms energy: -278.752662 where: bonds (distance) C4'-P energy: -56.626 bonds (distance) P-C4' energy: -50.377 flat angles C4'-P-C4' energy: -59.608 flat angles P-C4'-P energy: -36.459 tors. eta vs tors. theta energy: -75.684 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -932.148384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.148384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.148384 (E_RNA) where: Base-Base interactions energy: -550.900 where: short stacking energy: -218.172 Base-Backbone interact. energy: 0.376 local terms energy: -246.624191 where: bonds (distance) C4'-P energy: -41.582 bonds (distance) P-C4' energy: -43.571 flat angles C4'-P-C4' energy: -60.011 flat angles P-C4'-P energy: -41.528 tors. eta vs tors. theta energy: -59.932 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -888.524704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.524704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.724704 (E_RNA) where: Base-Base interactions energy: -511.231 where: short stacking energy: -231.855 Base-Backbone interact. energy: -0.653 local terms energy: -239.840544 where: bonds (distance) C4'-P energy: -52.664 bonds (distance) P-C4' energy: -47.343 flat angles C4'-P-C4' energy: -47.510 flat angles P-C4'-P energy: -28.601 tors. eta vs tors. theta energy: -63.722 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -862.755491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.755491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.755491 (E_RNA) where: Base-Base interactions energy: -482.688 where: short stacking energy: -213.237 Base-Backbone interact. energy: -1.960 local terms energy: -243.107630 where: bonds (distance) C4'-P energy: -45.733 bonds (distance) P-C4' energy: -49.454 flat angles C4'-P-C4' energy: -55.891 flat angles P-C4'-P energy: -37.960 tors. eta vs tors. theta energy: -54.071 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -771.986573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.986573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.186573 (E_RNA) where: Base-Base interactions energy: -416.813 where: short stacking energy: -166.105 Base-Backbone interact. energy: -1.378 local terms energy: -216.996084 where: bonds (distance) C4'-P energy: -53.367 bonds (distance) P-C4' energy: -42.078 flat angles C4'-P-C4' energy: -43.512 flat angles P-C4'-P energy: -35.984 tors. eta vs tors. theta energy: -42.055 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -732.472059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.472059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.672059 (E_RNA) where: Base-Base interactions energy: -396.563 where: short stacking energy: -155.243 Base-Backbone interact. energy: 0.062 local terms energy: -208.170805 where: bonds (distance) C4'-P energy: -46.652 bonds (distance) P-C4' energy: -39.831 flat angles C4'-P-C4' energy: -49.770 flat angles P-C4'-P energy: -38.217 tors. eta vs tors. theta energy: -33.701 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -746.637567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.637567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.437567 (E_RNA) where: Base-Base interactions energy: -412.938 where: short stacking energy: -174.600 Base-Backbone interact. energy: -0.477 local terms energy: -200.022570 where: bonds (distance) C4'-P energy: -36.101 bonds (distance) P-C4' energy: -36.840 flat angles C4'-P-C4' energy: -54.124 flat angles P-C4'-P energy: -28.699 tors. eta vs tors. theta energy: -44.258 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -1052.639536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.639536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.639536 (E_RNA) where: Base-Base interactions energy: -628.753 where: short stacking energy: -249.796 Base-Backbone interact. energy: -1.171 local terms energy: -287.715700 where: bonds (distance) C4'-P energy: -49.976 bonds (distance) P-C4' energy: -63.927 flat angles C4'-P-C4' energy: -65.298 flat angles P-C4'-P energy: -41.321 tors. eta vs tors. theta energy: -67.194 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -1050.400478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.400478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.400478 (E_RNA) where: Base-Base interactions energy: -617.294 where: short stacking energy: -268.074 Base-Backbone interact. energy: -0.448 local terms energy: -297.658472 where: bonds (distance) C4'-P energy: -54.842 bonds (distance) P-C4' energy: -52.806 flat angles C4'-P-C4' energy: -59.859 flat angles P-C4'-P energy: -45.412 tors. eta vs tors. theta energy: -84.740 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -1022.469049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.469049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.669049 (E_RNA) where: Base-Base interactions energy: -605.239 where: short stacking energy: -260.450 Base-Backbone interact. energy: -1.853 local terms energy: -278.577394 where: bonds (distance) C4'-P energy: -55.806 bonds (distance) P-C4' energy: -53.136 flat angles C4'-P-C4' energy: -52.331 flat angles P-C4'-P energy: -39.443 tors. eta vs tors. theta energy: -77.861 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -960.335515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.335515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.335515 (E_RNA) where: Base-Base interactions energy: -577.843 where: short stacking energy: -236.473 Base-Backbone interact. energy: 2.045 local terms energy: -249.537504 where: bonds (distance) C4'-P energy: -46.593 bonds (distance) P-C4' energy: -49.774 flat angles C4'-P-C4' energy: -59.781 flat angles P-C4'-P energy: -37.116 tors. eta vs tors. theta energy: -56.273 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -896.676021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.676021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.076021 (E_RNA) where: Base-Base interactions energy: -504.950 where: short stacking energy: -219.194 Base-Backbone interact. energy: -0.673 local terms energy: -261.452909 where: bonds (distance) C4'-P energy: -51.092 bonds (distance) P-C4' energy: -55.784 flat angles C4'-P-C4' energy: -54.677 flat angles P-C4'-P energy: -39.915 tors. eta vs tors. theta energy: -59.984 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -900.910993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.910993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.910993 (E_RNA) where: Base-Base interactions energy: -501.955 where: short stacking energy: -191.529 Base-Backbone interact. energy: 1.064 local terms energy: -265.020607 where: bonds (distance) C4'-P energy: -52.119 bonds (distance) P-C4' energy: -56.266 flat angles C4'-P-C4' energy: -58.348 flat angles P-C4'-P energy: -41.928 tors. eta vs tors. theta energy: -56.359 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -875.435083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.435083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.435083 (E_RNA) where: Base-Base interactions energy: -502.179 where: short stacking energy: -219.667 Base-Backbone interact. energy: -0.421 local terms energy: -237.835052 where: bonds (distance) C4'-P energy: -40.710 bonds (distance) P-C4' energy: -53.681 flat angles C4'-P-C4' energy: -45.871 flat angles P-C4'-P energy: -36.697 tors. eta vs tors. theta energy: -60.876 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -810.532799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.532799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.932799 (E_RNA) where: Base-Base interactions energy: -451.700 where: short stacking energy: -194.315 Base-Backbone interact. energy: -1.407 local terms energy: -227.826489 where: bonds (distance) C4'-P energy: -40.668 bonds (distance) P-C4' energy: -46.525 flat angles C4'-P-C4' energy: -52.287 flat angles P-C4'-P energy: -39.772 tors. eta vs tors. theta energy: -48.574 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -752.477439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.477439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.477439 (E_RNA) where: Base-Base interactions energy: -438.633 where: short stacking energy: -169.341 Base-Backbone interact. energy: 0.253 local terms energy: -188.097093 where: bonds (distance) C4'-P energy: -41.595 bonds (distance) P-C4' energy: -49.522 flat angles C4'-P-C4' energy: -35.925 flat angles P-C4'-P energy: -25.310 tors. eta vs tors. theta energy: -35.745 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -727.925010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.925010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.925010 (E_RNA) where: Base-Base interactions energy: -372.113 where: short stacking energy: -149.430 Base-Backbone interact. energy: -0.954 local terms energy: -219.857671 where: bonds (distance) C4'-P energy: -39.602 bonds (distance) P-C4' energy: -53.208 flat angles C4'-P-C4' energy: -42.774 flat angles P-C4'-P energy: -35.839 tors. eta vs tors. theta energy: -48.434 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -1054.351235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.351235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.551235 (E_RNA) where: Base-Base interactions energy: -623.443 where: short stacking energy: -254.851 Base-Backbone interact. energy: -0.713 local terms energy: -293.395836 where: bonds (distance) C4'-P energy: -53.939 bonds (distance) P-C4' energy: -57.738 flat angles C4'-P-C4' energy: -67.146 flat angles P-C4'-P energy: -43.088 tors. eta vs tors. theta energy: -71.485 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -1021.557150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.557150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.557150 (E_RNA) where: Base-Base interactions energy: -589.401 where: short stacking energy: -269.299 Base-Backbone interact. energy: -0.417 local terms energy: -296.739402 where: bonds (distance) C4'-P energy: -57.423 bonds (distance) P-C4' energy: -50.547 flat angles C4'-P-C4' energy: -68.431 flat angles P-C4'-P energy: -38.458 tors. eta vs tors. theta energy: -81.880 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -1016.510514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.510514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.510514 (E_RNA) where: Base-Base interactions energy: -604.554 where: short stacking energy: -262.595 Base-Backbone interact. energy: -1.199 local terms energy: -275.757574 where: bonds (distance) C4'-P energy: -53.713 bonds (distance) P-C4' energy: -51.849 flat angles C4'-P-C4' energy: -54.375 flat angles P-C4'-P energy: -35.586 tors. eta vs tors. theta energy: -80.235 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -963.772685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.772685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.572685 (E_RNA) where: Base-Base interactions energy: -567.773 where: short stacking energy: -251.401 Base-Backbone interact. energy: 0.833 local terms energy: -263.631882 where: bonds (distance) C4'-P energy: -43.617 bonds (distance) P-C4' energy: -55.498 flat angles C4'-P-C4' energy: -54.576 flat angles P-C4'-P energy: -38.974 tors. eta vs tors. theta energy: -70.968 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -910.582605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.582605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.782605 (E_RNA) where: Base-Base interactions energy: -520.300 where: short stacking energy: -224.074 Base-Backbone interact. energy: -0.896 local terms energy: -252.585748 where: bonds (distance) C4'-P energy: -49.318 bonds (distance) P-C4' energy: -48.808 flat angles C4'-P-C4' energy: -55.649 flat angles P-C4'-P energy: -32.616 tors. eta vs tors. theta energy: -66.195 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -870.594484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.594484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.794484 (E_RNA) where: Base-Base interactions energy: -489.338 where: short stacking energy: -210.769 Base-Backbone interact. energy: -0.428 local terms energy: -244.028581 where: bonds (distance) C4'-P energy: -45.294 bonds (distance) P-C4' energy: -53.916 flat angles C4'-P-C4' energy: -54.324 flat angles P-C4'-P energy: -33.336 tors. eta vs tors. theta energy: -57.159 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -864.226844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.226844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.026844 (E_RNA) where: Base-Base interactions energy: -500.546 where: short stacking energy: -210.750 Base-Backbone interact. energy: 2.731 local terms energy: -233.212281 where: bonds (distance) C4'-P energy: -35.188 bonds (distance) P-C4' energy: -52.516 flat angles C4'-P-C4' energy: -54.037 flat angles P-C4'-P energy: -34.327 tors. eta vs tors. theta energy: -57.144 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -765.963295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.963295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.563295 (E_RNA) where: Base-Base interactions energy: -418.339 where: short stacking energy: -177.543 Base-Backbone interact. energy: -2.951 local terms energy: -213.273194 where: bonds (distance) C4'-P energy: -43.636 bonds (distance) P-C4' energy: -47.919 flat angles C4'-P-C4' energy: -48.237 flat angles P-C4'-P energy: -24.407 tors. eta vs tors. theta energy: -49.073 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -771.540597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.540597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.740597 (E_RNA) where: Base-Base interactions energy: -412.733 where: short stacking energy: -172.815 Base-Backbone interact. energy: 0.932 local terms energy: -222.939871 where: bonds (distance) C4'-P energy: -43.659 bonds (distance) P-C4' energy: -38.022 flat angles C4'-P-C4' energy: -51.152 flat angles P-C4'-P energy: -42.470 tors. eta vs tors. theta energy: -47.636 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -721.827910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.827910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.627910 (E_RNA) where: Base-Base interactions energy: -410.633 where: short stacking energy: -162.483 Base-Backbone interact. energy: -0.323 local terms energy: -177.671892 where: bonds (distance) C4'-P energy: -38.488 bonds (distance) P-C4' energy: -36.316 flat angles C4'-P-C4' energy: -48.395 flat angles P-C4'-P energy: -28.619 tors. eta vs tors. theta energy: -25.855 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -1062.894056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.894056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.094056 (E_RNA) where: Base-Base interactions energy: -632.474 where: short stacking energy: -262.524 Base-Backbone interact. energy: -0.447 local terms energy: -293.173161 where: bonds (distance) C4'-P energy: -55.229 bonds (distance) P-C4' energy: -57.820 flat angles C4'-P-C4' energy: -63.568 flat angles P-C4'-P energy: -44.114 tors. eta vs tors. theta energy: -72.442 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -1011.641793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.641793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.641793 (E_RNA) where: Base-Base interactions energy: -589.729 where: short stacking energy: -247.009 Base-Backbone interact. energy: -0.190 local terms energy: -286.722766 where: bonds (distance) C4'-P energy: -54.587 bonds (distance) P-C4' energy: -55.651 flat angles C4'-P-C4' energy: -62.818 flat angles P-C4'-P energy: -38.547 tors. eta vs tors. theta energy: -75.121 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -1000.885100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.885100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.885100 (E_RNA) where: Base-Base interactions energy: -590.086 where: short stacking energy: -274.027 Base-Backbone interact. energy: -0.406 local terms energy: -275.392675 where: bonds (distance) C4'-P energy: -54.261 bonds (distance) P-C4' energy: -48.316 flat angles C4'-P-C4' energy: -56.086 flat angles P-C4'-P energy: -37.104 tors. eta vs tors. theta energy: -79.626 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -958.438934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.438934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.638934 (E_RNA) where: Base-Base interactions energy: -559.170 where: short stacking energy: -224.477 Base-Backbone interact. energy: -2.222 local terms energy: -260.247069 where: bonds (distance) C4'-P energy: -40.012 bonds (distance) P-C4' energy: -51.976 flat angles C4'-P-C4' energy: -61.528 flat angles P-C4'-P energy: -39.601 tors. eta vs tors. theta energy: -67.130 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -914.569463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.569463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.369463 (E_RNA) where: Base-Base interactions energy: -515.646 where: short stacking energy: -232.324 Base-Backbone interact. energy: -0.710 local terms energy: -265.013865 where: bonds (distance) C4'-P energy: -52.671 bonds (distance) P-C4' energy: -46.410 flat angles C4'-P-C4' energy: -57.529 flat angles P-C4'-P energy: -37.698 tors. eta vs tors. theta energy: -70.705 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -905.050448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.050448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.250448 (E_RNA) where: Base-Base interactions energy: -518.710 where: short stacking energy: -224.524 Base-Backbone interact. energy: -0.667 local terms energy: -257.873286 where: bonds (distance) C4'-P energy: -46.872 bonds (distance) P-C4' energy: -50.812 flat angles C4'-P-C4' energy: -62.268 flat angles P-C4'-P energy: -33.188 tors. eta vs tors. theta energy: -64.733 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -856.563585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.563585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.363585 (E_RNA) where: Base-Base interactions energy: -479.979 where: short stacking energy: -199.891 Base-Backbone interact. energy: -1.458 local terms energy: -241.926461 where: bonds (distance) C4'-P energy: -42.477 bonds (distance) P-C4' energy: -51.387 flat angles C4'-P-C4' energy: -54.816 flat angles P-C4'-P energy: -39.314 tors. eta vs tors. theta energy: -53.932 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -775.176209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.176209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.976209 (E_RNA) where: Base-Base interactions energy: -426.646 where: short stacking energy: -190.878 Base-Backbone interact. energy: -1.717 local terms energy: -213.613324 where: bonds (distance) C4'-P energy: -43.409 bonds (distance) P-C4' energy: -47.118 flat angles C4'-P-C4' energy: -53.579 flat angles P-C4'-P energy: -20.230 tors. eta vs tors. theta energy: -49.277 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -754.605669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.605669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.405669 (E_RNA) where: Base-Base interactions energy: -426.411 where: short stacking energy: -181.972 Base-Backbone interact. energy: 0.576 local terms energy: -195.570379 where: bonds (distance) C4'-P energy: -36.946 bonds (distance) P-C4' energy: -40.278 flat angles C4'-P-C4' energy: -40.788 flat angles P-C4'-P energy: -34.905 tors. eta vs tors. theta energy: -42.654 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -721.471776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.471776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.471776 (E_RNA) where: Base-Base interactions energy: -375.714 where: short stacking energy: -145.825 Base-Backbone interact. energy: -0.787 local terms energy: -209.971319 where: bonds (distance) C4'-P energy: -53.750 bonds (distance) P-C4' energy: -52.557 flat angles C4'-P-C4' energy: -41.660 flat angles P-C4'-P energy: -28.568 tors. eta vs tors. theta energy: -33.437 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -1056.713819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.713819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.913819 (E_RNA) where: Base-Base interactions energy: -634.521 where: short stacking energy: -258.841 Base-Backbone interact. energy: -0.710 local terms energy: -284.683142 where: bonds (distance) C4'-P energy: -58.438 bonds (distance) P-C4' energy: -64.994 flat angles C4'-P-C4' energy: -57.177 flat angles P-C4'-P energy: -28.404 tors. eta vs tors. theta energy: -75.671 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -1021.611655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.611655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.811655 (E_RNA) where: Base-Base interactions energy: -598.024 where: short stacking energy: -254.681 Base-Backbone interact. energy: -1.295 local terms energy: -285.491864 where: bonds (distance) C4'-P energy: -56.179 bonds (distance) P-C4' energy: -58.198 flat angles C4'-P-C4' energy: -59.074 flat angles P-C4'-P energy: -42.307 tors. eta vs tors. theta energy: -69.735 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -1002.293758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.293758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.293758 (E_RNA) where: Base-Base interactions energy: -580.480 where: short stacking energy: -264.160 Base-Backbone interact. energy: -0.338 local terms energy: -286.475627 where: bonds (distance) C4'-P energy: -56.212 bonds (distance) P-C4' energy: -57.294 flat angles C4'-P-C4' energy: -58.905 flat angles P-C4'-P energy: -32.153 tors. eta vs tors. theta energy: -81.912 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -932.850387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.850387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.650387 (E_RNA) where: Base-Base interactions energy: -530.619 where: short stacking energy: -235.021 Base-Backbone interact. energy: 0.386 local terms energy: -269.417363 where: bonds (distance) C4'-P energy: -52.240 bonds (distance) P-C4' energy: -52.757 flat angles C4'-P-C4' energy: -58.631 flat angles P-C4'-P energy: -41.972 tors. eta vs tors. theta energy: -63.818 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -940.429318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.429318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.029318 (E_RNA) where: Base-Base interactions energy: -555.115 where: short stacking energy: -232.701 Base-Backbone interact. energy: -1.506 local terms energy: -252.408939 where: bonds (distance) C4'-P energy: -46.322 bonds (distance) P-C4' energy: -36.231 flat angles C4'-P-C4' energy: -61.319 flat angles P-C4'-P energy: -37.445 tors. eta vs tors. theta energy: -71.091 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -901.837612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.837612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.637612 (E_RNA) where: Base-Base interactions energy: -514.238 where: short stacking energy: -232.293 Base-Backbone interact. energy: -0.141 local terms energy: -254.258493 where: bonds (distance) C4'-P energy: -49.008 bonds (distance) P-C4' energy: -50.273 flat angles C4'-P-C4' energy: -53.379 flat angles P-C4'-P energy: -40.460 tors. eta vs tors. theta energy: -61.138 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -853.026181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.026181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.026181 (E_RNA) where: Base-Base interactions energy: -492.318 where: short stacking energy: -207.150 Base-Backbone interact. energy: -0.534 local terms energy: -225.174578 where: bonds (distance) C4'-P energy: -39.949 bonds (distance) P-C4' energy: -44.502 flat angles C4'-P-C4' energy: -49.855 flat angles P-C4'-P energy: -35.530 tors. eta vs tors. theta energy: -55.339 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -779.844770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.844770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.444770 (E_RNA) where: Base-Base interactions energy: -428.040 where: short stacking energy: -187.407 Base-Backbone interact. energy: 2.003 local terms energy: -222.407729 where: bonds (distance) C4'-P energy: -54.997 bonds (distance) P-C4' energy: -39.558 flat angles C4'-P-C4' energy: -55.014 flat angles P-C4'-P energy: -27.962 tors. eta vs tors. theta energy: -44.877 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -753.502868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.502868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.502868 (E_RNA) where: Base-Base interactions energy: -422.887 where: short stacking energy: -179.990 Base-Backbone interact. energy: -1.963 local terms energy: -193.651944 where: bonds (distance) C4'-P energy: -51.003 bonds (distance) P-C4' energy: -40.416 flat angles C4'-P-C4' energy: -52.810 flat angles P-C4'-P energy: -13.386 tors. eta vs tors. theta energy: -36.037 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -734.108330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.108330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.908330 (E_RNA) where: Base-Base interactions energy: -399.889 where: short stacking energy: -161.707 Base-Backbone interact. energy: 1.522 local terms energy: -202.541721 where: bonds (distance) C4'-P energy: -39.463 bonds (distance) P-C4' energy: -44.331 flat angles C4'-P-C4' energy: -43.866 flat angles P-C4'-P energy: -34.448 tors. eta vs tors. theta energy: -40.434 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -1040.514726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.514726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.914726 (E_RNA) where: Base-Base interactions energy: -624.401 where: short stacking energy: -277.980 Base-Backbone interact. energy: -1.070 local terms energy: -285.442931 where: bonds (distance) C4'-P energy: -55.178 bonds (distance) P-C4' energy: -57.372 flat angles C4'-P-C4' energy: -55.134 flat angles P-C4'-P energy: -41.179 tors. eta vs tors. theta energy: -76.580 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -1039.835541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.835541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.035541 (E_RNA) where: Base-Base interactions energy: -623.277 where: short stacking energy: -255.251 Base-Backbone interact. energy: -0.997 local terms energy: -278.761843 where: bonds (distance) C4'-P energy: -60.933 bonds (distance) P-C4' energy: -53.150 flat angles C4'-P-C4' energy: -60.275 flat angles P-C4'-P energy: -35.441 tors. eta vs tors. theta energy: -68.963 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -1018.726313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.726313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.926313 (E_RNA) where: Base-Base interactions energy: -582.805 where: short stacking energy: -271.628 Base-Backbone interact. energy: -0.596 local terms energy: -298.525971 where: bonds (distance) C4'-P energy: -56.779 bonds (distance) P-C4' energy: -52.387 flat angles C4'-P-C4' energy: -69.791 flat angles P-C4'-P energy: -35.422 tors. eta vs tors. theta energy: -84.147 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -938.203866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.203866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.203866 (E_RNA) where: Base-Base interactions energy: -525.884 where: short stacking energy: -234.432 Base-Backbone interact. energy: -0.125 local terms energy: -277.195618 where: bonds (distance) C4'-P energy: -54.689 bonds (distance) P-C4' energy: -54.999 flat angles C4'-P-C4' energy: -59.119 flat angles P-C4'-P energy: -38.701 tors. eta vs tors. theta energy: -69.688 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -952.080813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.080813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.080813 (E_RNA) where: Base-Base interactions energy: -544.976 where: short stacking energy: -231.837 Base-Backbone interact. energy: -1.439 local terms energy: -270.665237 where: bonds (distance) C4'-P energy: -55.829 bonds (distance) P-C4' energy: -49.553 flat angles C4'-P-C4' energy: -56.026 flat angles P-C4'-P energy: -38.549 tors. eta vs tors. theta energy: -70.708 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -888.280957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.280957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.280957 (E_RNA) where: Base-Base interactions energy: -495.223 where: short stacking energy: -209.558 Base-Backbone interact. energy: 0.001 local terms energy: -258.059776 where: bonds (distance) C4'-P energy: -54.541 bonds (distance) P-C4' energy: -51.479 flat angles C4'-P-C4' energy: -58.448 flat angles P-C4'-P energy: -37.991 tors. eta vs tors. theta energy: -55.601 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -862.791536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.791536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.991536 (E_RNA) where: Base-Base interactions energy: -489.078 where: short stacking energy: -205.576 Base-Backbone interact. energy: 1.012 local terms energy: -237.925480 where: bonds (distance) C4'-P energy: -55.153 bonds (distance) P-C4' energy: -39.172 flat angles C4'-P-C4' energy: -51.135 flat angles P-C4'-P energy: -35.613 tors. eta vs tors. theta energy: -56.853 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -755.087909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.087909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.687909 (E_RNA) where: Base-Base interactions energy: -395.257 where: short stacking energy: -161.330 Base-Backbone interact. energy: -1.642 local terms energy: -226.788437 where: bonds (distance) C4'-P energy: -55.506 bonds (distance) P-C4' energy: -49.847 flat angles C4'-P-C4' energy: -53.692 flat angles P-C4'-P energy: -30.864 tors. eta vs tors. theta energy: -36.879 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -762.125860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.125860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.725860 (E_RNA) where: Base-Base interactions energy: -417.813 where: short stacking energy: -167.049 Base-Backbone interact. energy: 3.023 local terms energy: -215.936147 where: bonds (distance) C4'-P energy: -52.303 bonds (distance) P-C4' energy: -52.235 flat angles C4'-P-C4' energy: -51.236 flat angles P-C4'-P energy: -29.471 tors. eta vs tors. theta energy: -30.690 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -739.250614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.250614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.850614 (E_RNA) where: Base-Base interactions energy: -391.080 where: short stacking energy: -171.789 Base-Backbone interact. energy: 0.587 local terms energy: -217.358078 where: bonds (distance) C4'-P energy: -42.970 bonds (distance) P-C4' energy: -43.077 flat angles C4'-P-C4' energy: -54.146 flat angles P-C4'-P energy: -30.353 tors. eta vs tors. theta energy: -46.812 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -1035.054002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.054002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.054002 (E_RNA) where: Base-Base interactions energy: -615.060 where: short stacking energy: -269.714 Base-Backbone interact. energy: 0.900 local terms energy: -285.894226 where: bonds (distance) C4'-P energy: -48.930 bonds (distance) P-C4' energy: -56.647 flat angles C4'-P-C4' energy: -60.968 flat angles P-C4'-P energy: -44.288 tors. eta vs tors. theta energy: -75.061 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -1052.452964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.452964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.652964 (E_RNA) where: Base-Base interactions energy: -610.197 where: short stacking energy: -259.133 Base-Backbone interact. energy: -1.356 local terms energy: -304.099763 where: bonds (distance) C4'-P energy: -64.542 bonds (distance) P-C4' energy: -60.021 flat angles C4'-P-C4' energy: -69.555 flat angles P-C4'-P energy: -41.365 tors. eta vs tors. theta energy: -68.617 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -1019.795224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.795224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.795224 (E_RNA) where: Base-Base interactions energy: -598.647 where: short stacking energy: -255.749 Base-Backbone interact. energy: 1.207 local terms energy: -287.354753 where: bonds (distance) C4'-P energy: -62.645 bonds (distance) P-C4' energy: -47.606 flat angles C4'-P-C4' energy: -60.884 flat angles P-C4'-P energy: -33.629 tors. eta vs tors. theta energy: -82.592 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -942.353204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.353204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.153204 (E_RNA) where: Base-Base interactions energy: -544.828 where: short stacking energy: -241.986 Base-Backbone interact. energy: -0.974 local terms energy: -263.350494 where: bonds (distance) C4'-P energy: -52.046 bonds (distance) P-C4' energy: -58.916 flat angles C4'-P-C4' energy: -53.843 flat angles P-C4'-P energy: -33.907 tors. eta vs tors. theta energy: -64.639 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -909.632705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.632705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.632705 (E_RNA) where: Base-Base interactions energy: -519.849 where: short stacking energy: -203.262 Base-Backbone interact. energy: 0.927 local terms energy: -255.710564 where: bonds (distance) C4'-P energy: -47.557 bonds (distance) P-C4' energy: -53.272 flat angles C4'-P-C4' energy: -53.674 flat angles P-C4'-P energy: -38.993 tors. eta vs tors. theta energy: -62.214 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -870.744669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.744669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.344669 (E_RNA) where: Base-Base interactions energy: -490.386 where: short stacking energy: -203.314 Base-Backbone interact. energy: -1.399 local terms energy: -247.560408 where: bonds (distance) C4'-P energy: -50.352 bonds (distance) P-C4' energy: -57.405 flat angles C4'-P-C4' energy: -51.466 flat angles P-C4'-P energy: -34.469 tors. eta vs tors. theta energy: -53.868 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -838.808185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.808185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.008185 (E_RNA) where: Base-Base interactions energy: -478.787 where: short stacking energy: -213.403 Base-Backbone interact. energy: -0.445 local terms energy: -222.776585 where: bonds (distance) C4'-P energy: -47.014 bonds (distance) P-C4' energy: -41.418 flat angles C4'-P-C4' energy: -57.220 flat angles P-C4'-P energy: -30.440 tors. eta vs tors. theta energy: -46.684 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -771.767522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.767522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.767522 (E_RNA) where: Base-Base interactions energy: -405.190 where: short stacking energy: -177.954 Base-Backbone interact. energy: 0.876 local terms energy: -232.453410 where: bonds (distance) C4'-P energy: -49.590 bonds (distance) P-C4' energy: -53.905 flat angles C4'-P-C4' energy: -53.417 flat angles P-C4'-P energy: -29.117 tors. eta vs tors. theta energy: -46.425 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -757.842770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.842770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.842770 (E_RNA) where: Base-Base interactions energy: -434.183 where: short stacking energy: -161.634 Base-Backbone interact. energy: -0.968 local terms energy: -187.690858 where: bonds (distance) C4'-P energy: -33.292 bonds (distance) P-C4' energy: -51.911 flat angles C4'-P-C4' energy: -45.617 flat angles P-C4'-P energy: -18.084 tors. eta vs tors. theta energy: -38.788 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -729.473582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.473582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.073582 (E_RNA) where: Base-Base interactions energy: -388.171 where: short stacking energy: -154.550 Base-Backbone interact. energy: -0.016 local terms energy: -209.886935 where: bonds (distance) C4'-P energy: -42.012 bonds (distance) P-C4' energy: -56.322 flat angles C4'-P-C4' energy: -52.682 flat angles P-C4'-P energy: -29.135 tors. eta vs tors. theta energy: -29.737 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -1051.253262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.253262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.453262 (E_RNA) where: Base-Base interactions energy: -632.059 where: short stacking energy: -261.625 Base-Backbone interact. energy: 0.804 local terms energy: -283.197842 where: bonds (distance) C4'-P energy: -51.433 bonds (distance) P-C4' energy: -57.465 flat angles C4'-P-C4' energy: -56.581 flat angles P-C4'-P energy: -48.775 tors. eta vs tors. theta energy: -68.943 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -1003.516838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.516838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.716838 (E_RNA) where: Base-Base interactions energy: -596.132 where: short stacking energy: -244.516 Base-Backbone interact. energy: 0.136 local terms energy: -270.721182 where: bonds (distance) C4'-P energy: -50.034 bonds (distance) P-C4' energy: -59.133 flat angles C4'-P-C4' energy: -54.628 flat angles P-C4'-P energy: -40.996 tors. eta vs tors. theta energy: -65.930 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -988.164262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.164262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.364262 (E_RNA) where: Base-Base interactions energy: -567.757 where: short stacking energy: -255.652 Base-Backbone interact. energy: -1.104 local terms energy: -282.502932 where: bonds (distance) C4'-P energy: -59.994 bonds (distance) P-C4' energy: -47.171 flat angles C4'-P-C4' energy: -60.634 flat angles P-C4'-P energy: -42.403 tors. eta vs tors. theta energy: -72.300 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -927.315132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.315132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.915132 (E_RNA) where: Base-Base interactions energy: -532.709 where: short stacking energy: -232.196 Base-Backbone interact. energy: -0.767 local terms energy: -262.438841 where: bonds (distance) C4'-P energy: -45.415 bonds (distance) P-C4' energy: -60.711 flat angles C4'-P-C4' energy: -55.359 flat angles P-C4'-P energy: -36.136 tors. eta vs tors. theta energy: -64.818 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -919.128468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.128468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.728468 (E_RNA) where: Base-Base interactions energy: -528.676 where: short stacking energy: -234.584 Base-Backbone interact. energy: -0.391 local terms energy: -258.661457 where: bonds (distance) C4'-P energy: -55.470 bonds (distance) P-C4' energy: -54.422 flat angles C4'-P-C4' energy: -58.127 flat angles P-C4'-P energy: -30.602 tors. eta vs tors. theta energy: -60.041 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -900.043917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.043917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.243917 (E_RNA) where: Base-Base interactions energy: -499.942 where: short stacking energy: -221.623 Base-Backbone interact. energy: 2.361 local terms energy: -265.663438 where: bonds (distance) C4'-P energy: -41.852 bonds (distance) P-C4' energy: -60.239 flat angles C4'-P-C4' energy: -62.580 flat angles P-C4'-P energy: -35.541 tors. eta vs tors. theta energy: -65.452 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -881.628824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.628824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.628824 (E_RNA) where: Base-Base interactions energy: -500.474 where: short stacking energy: -222.830 Base-Backbone interact. energy: 1.592 local terms energy: -247.747065 where: bonds (distance) C4'-P energy: -38.238 bonds (distance) P-C4' energy: -49.194 flat angles C4'-P-C4' energy: -57.330 flat angles P-C4'-P energy: -35.190 tors. eta vs tors. theta energy: -67.796 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -755.241305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.241305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.441305 (E_RNA) where: Base-Base interactions energy: -392.936 where: short stacking energy: -170.896 Base-Backbone interact. energy: 0.980 local terms energy: -226.484627 where: bonds (distance) C4'-P energy: -56.331 bonds (distance) P-C4' energy: -42.623 flat angles C4'-P-C4' energy: -49.199 flat angles P-C4'-P energy: -30.944 tors. eta vs tors. theta energy: -47.388 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -800.983899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.983899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.983899 (E_RNA) where: Base-Base interactions energy: -441.912 where: short stacking energy: -175.155 Base-Backbone interact. energy: 0.523 local terms energy: -224.595364 where: bonds (distance) C4'-P energy: -44.517 bonds (distance) P-C4' energy: -55.702 flat angles C4'-P-C4' energy: -46.217 flat angles P-C4'-P energy: -28.982 tors. eta vs tors. theta energy: -49.178 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -749.865399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.865399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.865399 (E_RNA) where: Base-Base interactions energy: -409.533 where: short stacking energy: -152.975 Base-Backbone interact. energy: 0.166 local terms energy: -205.498228 where: bonds (distance) C4'-P energy: -48.566 bonds (distance) P-C4' energy: -44.664 flat angles C4'-P-C4' energy: -54.542 flat angles P-C4'-P energy: -23.789 tors. eta vs tors. theta energy: -33.937 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -1043.358958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.358958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.358958 (E_RNA) where: Base-Base interactions energy: -617.453 where: short stacking energy: -265.287 Base-Backbone interact. energy: -0.735 local terms energy: -290.170749 where: bonds (distance) C4'-P energy: -54.704 bonds (distance) P-C4' energy: -58.401 flat angles C4'-P-C4' energy: -55.360 flat angles P-C4'-P energy: -52.833 tors. eta vs tors. theta energy: -68.873 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -1004.405067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.405067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.005067 (E_RNA) where: Base-Base interactions energy: -585.871 where: short stacking energy: -265.123 Base-Backbone interact. energy: -0.747 local terms energy: -286.387038 where: bonds (distance) C4'-P energy: -43.400 bonds (distance) P-C4' energy: -59.548 flat angles C4'-P-C4' energy: -57.667 flat angles P-C4'-P energy: -41.372 tors. eta vs tors. theta energy: -84.399 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -987.696665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.696665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.896665 (E_RNA) where: Base-Base interactions energy: -575.197 where: short stacking energy: -256.554 Base-Backbone interact. energy: -0.952 local terms energy: -274.747299 where: bonds (distance) C4'-P energy: -44.821 bonds (distance) P-C4' energy: -51.897 flat angles C4'-P-C4' energy: -55.218 flat angles P-C4'-P energy: -43.827 tors. eta vs tors. theta energy: -78.983 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -943.684377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.684377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.484377 (E_RNA) where: Base-Base interactions energy: -519.208 where: short stacking energy: -245.515 Base-Backbone interact. energy: -0.325 local terms energy: -290.950796 where: bonds (distance) C4'-P energy: -58.943 bonds (distance) P-C4' energy: -49.225 flat angles C4'-P-C4' energy: -62.131 flat angles P-C4'-P energy: -43.105 tors. eta vs tors. theta energy: -77.546 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -913.851448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.851448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.051448 (E_RNA) where: Base-Base interactions energy: -516.544 where: short stacking energy: -215.367 Base-Backbone interact. energy: -0.383 local terms energy: -269.124161 where: bonds (distance) C4'-P energy: -52.622 bonds (distance) P-C4' energy: -59.344 flat angles C4'-P-C4' energy: -49.623 flat angles P-C4'-P energy: -44.317 tors. eta vs tors. theta energy: -63.219 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -839.181789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.181789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.181789 (E_RNA) where: Base-Base interactions energy: -478.638 where: short stacking energy: -201.678 Base-Backbone interact. energy: 1.066 local terms energy: -226.609805 where: bonds (distance) C4'-P energy: -45.942 bonds (distance) P-C4' energy: -48.791 flat angles C4'-P-C4' energy: -41.916 flat angles P-C4'-P energy: -34.239 tors. eta vs tors. theta energy: -55.722 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -875.743398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.743398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.943398 (E_RNA) where: Base-Base interactions energy: -481.097 where: short stacking energy: -208.877 Base-Backbone interact. energy: 3.534 local terms energy: -261.380454 where: bonds (distance) C4'-P energy: -59.506 bonds (distance) P-C4' energy: -48.343 flat angles C4'-P-C4' energy: -53.827 flat angles P-C4'-P energy: -39.128 tors. eta vs tors. theta energy: -60.577 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -820.412619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.412619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.212619 (E_RNA) where: Base-Base interactions energy: -464.185 where: short stacking energy: -188.446 Base-Backbone interact. energy: -0.652 local terms energy: -222.376016 where: bonds (distance) C4'-P energy: -46.547 bonds (distance) P-C4' energy: -46.589 flat angles C4'-P-C4' energy: -53.128 flat angles P-C4'-P energy: -22.720 tors. eta vs tors. theta energy: -53.391 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -759.240115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.240115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.040115 (E_RNA) where: Base-Base interactions energy: -413.668 where: short stacking energy: -157.160 Base-Backbone interact. energy: 1.312 local terms energy: -213.683927 where: bonds (distance) C4'-P energy: -46.687 bonds (distance) P-C4' energy: -45.041 flat angles C4'-P-C4' energy: -45.096 flat angles P-C4'-P energy: -39.786 tors. eta vs tors. theta energy: -37.073 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -734.129829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.129829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.929829 (E_RNA) where: Base-Base interactions energy: -398.375 where: short stacking energy: -164.113 Base-Backbone interact. energy: 2.825 local terms energy: -214.379045 where: bonds (distance) C4'-P energy: -58.898 bonds (distance) P-C4' energy: -47.543 flat angles C4'-P-C4' energy: -54.568 flat angles P-C4'-P energy: -22.552 tors. eta vs tors. theta energy: -30.818 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -1036.219577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.219577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.419577 (E_RNA) where: Base-Base interactions energy: -607.908 where: short stacking energy: -273.387 Base-Backbone interact. energy: -0.251 local terms energy: -291.261439 where: bonds (distance) C4'-P energy: -51.299 bonds (distance) P-C4' energy: -52.180 flat angles C4'-P-C4' energy: -64.414 flat angles P-C4'-P energy: -42.147 tors. eta vs tors. theta energy: -81.223 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -1045.670408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.670408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.870408 (E_RNA) where: Base-Base interactions energy: -622.631 where: short stacking energy: -251.870 Base-Backbone interact. energy: -1.162 local terms energy: -285.077346 where: bonds (distance) C4'-P energy: -57.116 bonds (distance) P-C4' energy: -58.825 flat angles C4'-P-C4' energy: -55.599 flat angles P-C4'-P energy: -40.913 tors. eta vs tors. theta energy: -72.624 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -968.190851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.190851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.190851 (E_RNA) where: Base-Base interactions energy: -553.769 where: short stacking energy: -247.652 Base-Backbone interact. energy: -2.159 local terms energy: -277.263466 where: bonds (distance) C4'-P energy: -57.020 bonds (distance) P-C4' energy: -53.296 flat angles C4'-P-C4' energy: -60.064 flat angles P-C4'-P energy: -37.399 tors. eta vs tors. theta energy: -69.484 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -971.835491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.835491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.835491 (E_RNA) where: Base-Base interactions energy: -562.561 where: short stacking energy: -259.917 Base-Backbone interact. energy: -0.396 local terms energy: -273.877987 where: bonds (distance) C4'-P energy: -53.114 bonds (distance) P-C4' energy: -53.803 flat angles C4'-P-C4' energy: -64.737 flat angles P-C4'-P energy: -39.027 tors. eta vs tors. theta energy: -63.197 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -880.495938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.495938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.495938 (E_RNA) where: Base-Base interactions energy: -494.921 where: short stacking energy: -221.148 Base-Backbone interact. energy: 1.655 local terms energy: -252.230541 where: bonds (distance) C4'-P energy: -50.739 bonds (distance) P-C4' energy: -48.694 flat angles C4'-P-C4' energy: -46.734 flat angles P-C4'-P energy: -38.328 tors. eta vs tors. theta energy: -67.735 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -884.353856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.353856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.753856 (E_RNA) where: Base-Base interactions energy: -522.281 where: short stacking energy: -232.361 Base-Backbone interact. energy: 2.847 local terms energy: -235.320510 where: bonds (distance) C4'-P energy: -43.604 bonds (distance) P-C4' energy: -50.514 flat angles C4'-P-C4' energy: -49.715 flat angles P-C4'-P energy: -26.463 tors. eta vs tors. theta energy: -65.025 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -870.049874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.049874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.049874 (E_RNA) where: Base-Base interactions energy: -499.491 where: short stacking energy: -211.524 Base-Backbone interact. energy: -0.698 local terms energy: -234.861168 where: bonds (distance) C4'-P energy: -40.750 bonds (distance) P-C4' energy: -48.781 flat angles C4'-P-C4' energy: -48.048 flat angles P-C4'-P energy: -37.150 tors. eta vs tors. theta energy: -60.131 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -829.223624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.223624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.423624 (E_RNA) where: Base-Base interactions energy: -462.712 where: short stacking energy: -199.292 Base-Backbone interact. energy: 0.335 local terms energy: -239.046232 where: bonds (distance) C4'-P energy: -39.150 bonds (distance) P-C4' energy: -59.510 flat angles C4'-P-C4' energy: -46.926 flat angles P-C4'-P energy: -38.848 tors. eta vs tors. theta energy: -54.611 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -759.088075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.088075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.688075 (E_RNA) where: Base-Base interactions energy: -423.677 where: short stacking energy: -182.214 Base-Backbone interact. energy: -0.995 local terms energy: -203.015619 where: bonds (distance) C4'-P energy: -34.780 bonds (distance) P-C4' energy: -47.536 flat angles C4'-P-C4' energy: -48.790 flat angles P-C4'-P energy: -24.962 tors. eta vs tors. theta energy: -46.947 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -725.990878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.990878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.790878 (E_RNA) where: Base-Base interactions energy: -403.581 where: short stacking energy: -170.234 Base-Backbone interact. energy: 1.052 local terms energy: -190.261763 where: bonds (distance) C4'-P energy: -43.612 bonds (distance) P-C4' energy: -46.595 flat angles C4'-P-C4' energy: -48.333 flat angles P-C4'-P energy: -16.631 tors. eta vs tors. theta energy: -35.091 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -1036.566618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.566618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.766618 (E_RNA) where: Base-Base interactions energy: -610.010 where: short stacking energy: -269.785 Base-Backbone interact. energy: -0.465 local terms energy: -289.291591 where: bonds (distance) C4'-P energy: -55.309 bonds (distance) P-C4' energy: -53.238 flat angles C4'-P-C4' energy: -58.733 flat angles P-C4'-P energy: -41.696 tors. eta vs tors. theta energy: -80.315 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -1027.232383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.232383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.432383 (E_RNA) where: Base-Base interactions energy: -603.592 where: short stacking energy: -244.006 Base-Backbone interact. energy: -0.417 local terms energy: -286.423341 where: bonds (distance) C4'-P energy: -56.161 bonds (distance) P-C4' energy: -56.797 flat angles C4'-P-C4' energy: -58.603 flat angles P-C4'-P energy: -45.172 tors. eta vs tors. theta energy: -69.690 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -945.350783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.350783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.350783 (E_RNA) where: Base-Base interactions energy: -540.992 where: short stacking energy: -248.334 Base-Backbone interact. energy: 0.276 local terms energy: -269.635284 where: bonds (distance) C4'-P energy: -44.446 bonds (distance) P-C4' energy: -54.124 flat angles C4'-P-C4' energy: -61.216 flat angles P-C4'-P energy: -37.447 tors. eta vs tors. theta energy: -72.403 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -974.695643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.695643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.095643 (E_RNA) where: Base-Base interactions energy: -561.429 where: short stacking energy: -250.661 Base-Backbone interact. energy: -0.799 local terms energy: -282.868202 where: bonds (distance) C4'-P energy: -53.915 bonds (distance) P-C4' energy: -52.553 flat angles C4'-P-C4' energy: -61.997 flat angles P-C4'-P energy: -45.073 tors. eta vs tors. theta energy: -69.329 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -883.288389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.288389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.088389 (E_RNA) where: Base-Base interactions energy: -503.223 where: short stacking energy: -231.850 Base-Backbone interact. energy: -0.840 local terms energy: -246.025422 where: bonds (distance) C4'-P energy: -48.421 bonds (distance) P-C4' energy: -48.750 flat angles C4'-P-C4' energy: -52.679 flat angles P-C4'-P energy: -36.247 tors. eta vs tors. theta energy: -59.929 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -878.962257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.962257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.762257 (E_RNA) where: Base-Base interactions energy: -510.178 where: short stacking energy: -218.012 Base-Backbone interact. energy: -0.334 local terms energy: -235.250760 where: bonds (distance) C4'-P energy: -50.850 bonds (distance) P-C4' energy: -50.214 flat angles C4'-P-C4' energy: -49.311 flat angles P-C4'-P energy: -38.612 tors. eta vs tors. theta energy: -46.264 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -845.468592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.468592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.468592 (E_RNA) where: Base-Base interactions energy: -474.724 where: short stacking energy: -179.357 Base-Backbone interact. energy: 0.371 local terms energy: -236.115060 where: bonds (distance) C4'-P energy: -43.475 bonds (distance) P-C4' energy: -43.809 flat angles C4'-P-C4' energy: -55.799 flat angles P-C4'-P energy: -36.950 tors. eta vs tors. theta energy: -56.083 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -793.280388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.280388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.680388 (E_RNA) where: Base-Base interactions energy: -439.164 where: short stacking energy: -186.478 Base-Backbone interact. energy: -1.250 local terms energy: -223.266740 where: bonds (distance) C4'-P energy: -43.604 bonds (distance) P-C4' energy: -37.990 flat angles C4'-P-C4' energy: -54.452 flat angles P-C4'-P energy: -39.618 tors. eta vs tors. theta energy: -47.603 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -757.355704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.355704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.355704 (E_RNA) where: Base-Base interactions energy: -407.788 where: short stacking energy: -168.358 Base-Backbone interact. energy: -0.247 local terms energy: -214.320827 where: bonds (distance) C4'-P energy: -53.298 bonds (distance) P-C4' energy: -42.933 flat angles C4'-P-C4' energy: -38.805 flat angles P-C4'-P energy: -38.314 tors. eta vs tors. theta energy: -40.971 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -758.544455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.544455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.344455 (E_RNA) where: Base-Base interactions energy: -413.683 where: short stacking energy: -178.763 Base-Backbone interact. energy: -0.633 local terms energy: -211.028764 where: bonds (distance) C4'-P energy: -36.823 bonds (distance) P-C4' energy: -61.432 flat angles C4'-P-C4' energy: -51.140 flat angles P-C4'-P energy: -27.530 tors. eta vs tors. theta energy: -34.104 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -1053.632541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.632541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.832541 (E_RNA) where: Base-Base interactions energy: -609.642 where: short stacking energy: -280.172 Base-Backbone interact. energy: 0.162 local terms energy: -307.352384 where: bonds (distance) C4'-P energy: -60.839 bonds (distance) P-C4' energy: -52.188 flat angles C4'-P-C4' energy: -63.334 flat angles P-C4'-P energy: -50.044 tors. eta vs tors. theta energy: -80.948 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -1040.031074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.031074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.031074 (E_RNA) where: Base-Base interactions energy: -612.898 where: short stacking energy: -256.315 Base-Backbone interact. energy: -0.873 local terms energy: -291.259559 where: bonds (distance) C4'-P energy: -56.630 bonds (distance) P-C4' energy: -51.673 flat angles C4'-P-C4' energy: -60.795 flat angles P-C4'-P energy: -49.288 tors. eta vs tors. theta energy: -72.873 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -977.876198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.876198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.076198 (E_RNA) where: Base-Base interactions energy: -564.896 where: short stacking energy: -244.899 Base-Backbone interact. energy: 0.261 local terms energy: -276.441230 where: bonds (distance) C4'-P energy: -54.979 bonds (distance) P-C4' energy: -57.461 flat angles C4'-P-C4' energy: -58.510 flat angles P-C4'-P energy: -38.146 tors. eta vs tors. theta energy: -67.344 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -944.061265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.061265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.861265 (E_RNA) where: Base-Base interactions energy: -533.088 where: short stacking energy: -230.822 Base-Backbone interact. energy: 0.616 local terms energy: -278.389118 where: bonds (distance) C4'-P energy: -61.057 bonds (distance) P-C4' energy: -50.445 flat angles C4'-P-C4' energy: -59.510 flat angles P-C4'-P energy: -44.633 tors. eta vs tors. theta energy: -62.743 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -931.504919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.504919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.104919 (E_RNA) where: Base-Base interactions energy: -541.020 where: short stacking energy: -241.133 Base-Backbone interact. energy: -0.697 local terms energy: -258.388786 where: bonds (distance) C4'-P energy: -56.515 bonds (distance) P-C4' energy: -34.221 flat angles C4'-P-C4' energy: -55.231 flat angles P-C4'-P energy: -41.956 tors. eta vs tors. theta energy: -70.465 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -863.778525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.778525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.778525 (E_RNA) where: Base-Base interactions energy: -485.589 where: short stacking energy: -200.452 Base-Backbone interact. energy: -0.859 local terms energy: -242.329877 where: bonds (distance) C4'-P energy: -48.537 bonds (distance) P-C4' energy: -50.100 flat angles C4'-P-C4' energy: -57.097 flat angles P-C4'-P energy: -42.352 tors. eta vs tors. theta energy: -44.244 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -828.885527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.885527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.285527 (E_RNA) where: Base-Base interactions energy: -495.085 where: short stacking energy: -194.260 Base-Backbone interact. energy: -2.287 local terms energy: -201.913211 where: bonds (distance) C4'-P energy: -41.739 bonds (distance) P-C4' energy: -38.146 flat angles C4'-P-C4' energy: -46.162 flat angles P-C4'-P energy: -27.516 tors. eta vs tors. theta energy: -48.350 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -859.222976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.222976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.822976 (E_RNA) where: Base-Base interactions energy: -488.572 where: short stacking energy: -203.542 Base-Backbone interact. energy: -1.830 local terms energy: -237.421121 where: bonds (distance) C4'-P energy: -51.327 bonds (distance) P-C4' energy: -45.025 flat angles C4'-P-C4' energy: -50.837 flat angles P-C4'-P energy: -34.856 tors. eta vs tors. theta energy: -55.376 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -741.626282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.626282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.026282 (E_RNA) where: Base-Base interactions energy: -419.216 where: short stacking energy: -175.180 Base-Backbone interact. energy: -3.027 local terms energy: -189.783492 where: bonds (distance) C4'-P energy: -39.276 bonds (distance) P-C4' energy: -44.351 flat angles C4'-P-C4' energy: -44.881 flat angles P-C4'-P energy: -23.101 tors. eta vs tors. theta energy: -38.175 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -742.079358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.079358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.279358 (E_RNA) where: Base-Base interactions energy: -407.091 where: short stacking energy: -179.939 Base-Backbone interact. energy: -1.726 local terms energy: -196.462915 where: bonds (distance) C4'-P energy: -38.109 bonds (distance) P-C4' energy: -49.980 flat angles C4'-P-C4' energy: -47.257 flat angles P-C4'-P energy: -25.979 tors. eta vs tors. theta energy: -35.138 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -1044.893382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.893382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.093382 (E_RNA) where: Base-Base interactions energy: -611.390 where: short stacking energy: -270.748 Base-Backbone interact. energy: -0.372 local terms energy: -296.330481 where: bonds (distance) C4'-P energy: -51.066 bonds (distance) P-C4' energy: -57.579 flat angles C4'-P-C4' energy: -59.857 flat angles P-C4'-P energy: -47.602 tors. eta vs tors. theta energy: -80.225 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -1022.128378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.128378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.128378 (E_RNA) where: Base-Base interactions energy: -598.703 where: short stacking energy: -249.947 Base-Backbone interact. energy: -2.513 local terms energy: -285.911806 where: bonds (distance) C4'-P energy: -54.035 bonds (distance) P-C4' energy: -57.785 flat angles C4'-P-C4' energy: -66.497 flat angles P-C4'-P energy: -35.813 tors. eta vs tors. theta energy: -71.783 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -1006.815559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.815559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.015559 (E_RNA) where: Base-Base interactions energy: -606.560 where: short stacking energy: -252.559 Base-Backbone interact. energy: -0.291 local terms energy: -263.164025 where: bonds (distance) C4'-P energy: -35.062 bonds (distance) P-C4' energy: -51.924 flat angles C4'-P-C4' energy: -52.207 flat angles P-C4'-P energy: -41.991 tors. eta vs tors. theta energy: -81.980 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -946.537401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.537401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.537401 (E_RNA) where: Base-Base interactions energy: -526.610 where: short stacking energy: -238.913 Base-Backbone interact. energy: 0.950 local terms energy: -285.876533 where: bonds (distance) C4'-P energy: -57.726 bonds (distance) P-C4' energy: -50.551 flat angles C4'-P-C4' energy: -64.271 flat angles P-C4'-P energy: -36.949 tors. eta vs tors. theta energy: -76.380 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -926.333169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.333169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.533169 (E_RNA) where: Base-Base interactions energy: -536.400 where: short stacking energy: -217.938 Base-Backbone interact. energy: -0.954 local terms energy: -252.179042 where: bonds (distance) C4'-P energy: -43.680 bonds (distance) P-C4' energy: -58.304 flat angles C4'-P-C4' energy: -60.886 flat angles P-C4'-P energy: -30.295 tors. eta vs tors. theta energy: -59.014 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -844.163222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.163222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.963222 (E_RNA) where: Base-Base interactions energy: -480.868 where: short stacking energy: -202.130 Base-Backbone interact. energy: -0.465 local terms energy: -229.630644 where: bonds (distance) C4'-P energy: -48.262 bonds (distance) P-C4' energy: -48.640 flat angles C4'-P-C4' energy: -50.734 flat angles P-C4'-P energy: -39.988 tors. eta vs tors. theta energy: -42.006 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -796.664714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.664714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.264714 (E_RNA) where: Base-Base interactions energy: -433.948 where: short stacking energy: -179.089 Base-Backbone interact. energy: 1.753 local terms energy: -233.070535 where: bonds (distance) C4'-P energy: -45.651 bonds (distance) P-C4' energy: -54.212 flat angles C4'-P-C4' energy: -55.428 flat angles P-C4'-P energy: -26.662 tors. eta vs tors. theta energy: -51.117 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -856.519237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.519237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.319237 (E_RNA) where: Base-Base interactions energy: -501.121 where: short stacking energy: -203.491 Base-Backbone interact. energy: -0.956 local terms energy: -221.242189 where: bonds (distance) C4'-P energy: -35.804 bonds (distance) P-C4' energy: -48.060 flat angles C4'-P-C4' energy: -50.444 flat angles P-C4'-P energy: -29.979 tors. eta vs tors. theta energy: -56.955 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -761.004325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.004325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.004325 (E_RNA) where: Base-Base interactions energy: -412.160 where: short stacking energy: -170.245 Base-Backbone interact. energy: -2.703 local terms energy: -211.141495 where: bonds (distance) C4'-P energy: -37.988 bonds (distance) P-C4' energy: -53.130 flat angles C4'-P-C4' energy: -50.162 flat angles P-C4'-P energy: -32.995 tors. eta vs tors. theta energy: -36.866 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -728.510817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.510817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.510817 (E_RNA) where: Base-Base interactions energy: -372.874 where: short stacking energy: -151.885 Base-Backbone interact. energy: -0.888 local terms energy: -219.749490 where: bonds (distance) C4'-P energy: -43.733 bonds (distance) P-C4' energy: -49.297 flat angles C4'-P-C4' energy: -51.824 flat angles P-C4'-P energy: -31.009 tors. eta vs tors. theta energy: -43.887 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -1039.497509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.497509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.297509 (E_RNA) where: Base-Base interactions energy: -630.342 where: short stacking energy: -263.104 Base-Backbone interact. energy: -0.686 local terms energy: -275.269974 where: bonds (distance) C4'-P energy: -49.366 bonds (distance) P-C4' energy: -60.143 flat angles C4'-P-C4' energy: -54.560 flat angles P-C4'-P energy: -38.736 tors. eta vs tors. theta energy: -72.465 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -1021.325455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.325455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.325455 (E_RNA) where: Base-Base interactions energy: -592.677 where: short stacking energy: -272.064 Base-Backbone interact. energy: -0.878 local terms energy: -292.770413 where: bonds (distance) C4'-P energy: -56.247 bonds (distance) P-C4' energy: -52.195 flat angles C4'-P-C4' energy: -62.787 flat angles P-C4'-P energy: -44.313 tors. eta vs tors. theta energy: -77.229 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -965.492188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.492188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.692188 (E_RNA) where: Base-Base interactions energy: -538.478 where: short stacking energy: -230.709 Base-Backbone interact. energy: -0.615 local terms energy: -289.598993 where: bonds (distance) C4'-P energy: -53.462 bonds (distance) P-C4' energy: -63.175 flat angles C4'-P-C4' energy: -55.704 flat angles P-C4'-P energy: -41.336 tors. eta vs tors. theta energy: -75.922 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -934.047868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.047868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.847868 (E_RNA) where: Base-Base interactions energy: -533.252 where: short stacking energy: -236.532 Base-Backbone interact. energy: -0.332 local terms energy: -267.263867 where: bonds (distance) C4'-P energy: -42.763 bonds (distance) P-C4' energy: -57.643 flat angles C4'-P-C4' energy: -59.243 flat angles P-C4'-P energy: -42.919 tors. eta vs tors. theta energy: -64.696 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -924.494864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.494864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.294864 (E_RNA) where: Base-Base interactions energy: -517.541 where: short stacking energy: -228.238 Base-Backbone interact. energy: -1.092 local terms energy: -272.662472 where: bonds (distance) C4'-P energy: -56.551 bonds (distance) P-C4' energy: -50.693 flat angles C4'-P-C4' energy: -61.716 flat angles P-C4'-P energy: -40.731 tors. eta vs tors. theta energy: -62.971 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -835.814583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.814583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.014583 (E_RNA) where: Base-Base interactions energy: -450.336 where: short stacking energy: -190.848 Base-Backbone interact. energy: -0.703 local terms energy: -247.975026 where: bonds (distance) C4'-P energy: -61.609 bonds (distance) P-C4' energy: -54.097 flat angles C4'-P-C4' energy: -48.074 flat angles P-C4'-P energy: -38.250 tors. eta vs tors. theta energy: -45.946 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -809.021328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.021328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.021328 (E_RNA) where: Base-Base interactions energy: -460.553 where: short stacking energy: -177.665 Base-Backbone interact. energy: -0.451 local terms energy: -222.017447 where: bonds (distance) C4'-P energy: -43.274 bonds (distance) P-C4' energy: -54.814 flat angles C4'-P-C4' energy: -50.691 flat angles P-C4'-P energy: -29.871 tors. eta vs tors. theta energy: -43.367 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -848.213246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.213246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.613246 (E_RNA) where: Base-Base interactions energy: -478.255 where: short stacking energy: -199.274 Base-Backbone interact. energy: -0.554 local terms energy: -239.804596 where: bonds (distance) C4'-P energy: -47.567 bonds (distance) P-C4' energy: -55.691 flat angles C4'-P-C4' energy: -48.395 flat angles P-C4'-P energy: -27.225 tors. eta vs tors. theta energy: -60.927 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -776.153304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.153304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.353304 (E_RNA) where: Base-Base interactions energy: -449.540 where: short stacking energy: -189.080 Base-Backbone interact. energy: -0.097 local terms energy: -189.717164 where: bonds (distance) C4'-P energy: -40.076 bonds (distance) P-C4' energy: -42.782 flat angles C4'-P-C4' energy: -35.880 flat angles P-C4'-P energy: -32.062 tors. eta vs tors. theta energy: -38.917 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -742.409206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.409206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.209206 (E_RNA) where: Base-Base interactions energy: -402.709 where: short stacking energy: -171.429 Base-Backbone interact. energy: 0.412 local terms energy: -206.911436 where: bonds (distance) C4'-P energy: -48.289 bonds (distance) P-C4' energy: -43.769 flat angles C4'-P-C4' energy: -50.089 flat angles P-C4'-P energy: -22.422 tors. eta vs tors. theta energy: -42.343 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -1043.892419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.892419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.892419 (E_RNA) where: Base-Base interactions energy: -623.218 where: short stacking energy: -273.016 Base-Backbone interact. energy: -0.778 local terms energy: -284.896463 where: bonds (distance) C4'-P energy: -50.012 bonds (distance) P-C4' energy: -62.391 flat angles C4'-P-C4' energy: -60.972 flat angles P-C4'-P energy: -40.463 tors. eta vs tors. theta energy: -71.059 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -1025.815423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.815423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.015423 (E_RNA) where: Base-Base interactions energy: -605.617 where: short stacking energy: -269.430 Base-Backbone interact. energy: 0.370 local terms energy: -283.769092 where: bonds (distance) C4'-P energy: -51.802 bonds (distance) P-C4' energy: -51.215 flat angles C4'-P-C4' energy: -57.330 flat angles P-C4'-P energy: -37.115 tors. eta vs tors. theta energy: -86.307 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -975.065430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.065430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.265430 (E_RNA) where: Base-Base interactions energy: -541.570 where: short stacking energy: -253.462 Base-Backbone interact. energy: 2.351 local terms energy: -299.045919 where: bonds (distance) C4'-P energy: -60.745 bonds (distance) P-C4' energy: -55.926 flat angles C4'-P-C4' energy: -63.616 flat angles P-C4'-P energy: -42.651 tors. eta vs tors. theta energy: -76.107 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -944.928780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.928780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.928780 (E_RNA) where: Base-Base interactions energy: -538.615 where: short stacking energy: -232.699 Base-Backbone interact. energy: -0.664 local terms energy: -270.649940 where: bonds (distance) C4'-P energy: -58.398 bonds (distance) P-C4' energy: -54.413 flat angles C4'-P-C4' energy: -60.218 flat angles P-C4'-P energy: -37.565 tors. eta vs tors. theta energy: -60.057 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -941.841790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.841790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.641790 (E_RNA) where: Base-Base interactions energy: -542.315 where: short stacking energy: -237.490 Base-Backbone interact. energy: 1.611 local terms energy: -267.938006 where: bonds (distance) C4'-P energy: -51.341 bonds (distance) P-C4' energy: -44.208 flat angles C4'-P-C4' energy: -56.353 flat angles P-C4'-P energy: -50.204 tors. eta vs tors. theta energy: -65.831 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -886.721803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.721803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.721803 (E_RNA) where: Base-Base interactions energy: -488.034 where: short stacking energy: -214.624 Base-Backbone interact. energy: -0.519 local terms energy: -263.168910 where: bonds (distance) C4'-P energy: -43.477 bonds (distance) P-C4' energy: -63.859 flat angles C4'-P-C4' energy: -60.046 flat angles P-C4'-P energy: -37.936 tors. eta vs tors. theta energy: -57.850 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -826.676008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.676008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.276008 (E_RNA) where: Base-Base interactions energy: -470.803 where: short stacking energy: -206.147 Base-Backbone interact. energy: -0.953 local terms energy: -223.520106 where: bonds (distance) C4'-P energy: -40.764 bonds (distance) P-C4' energy: -51.925 flat angles C4'-P-C4' energy: -46.114 flat angles P-C4'-P energy: -35.438 tors. eta vs tors. theta energy: -49.279 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -871.607757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.607757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.607757 (E_RNA) where: Base-Base interactions energy: -488.699 where: short stacking energy: -209.810 Base-Backbone interact. energy: 0.187 local terms energy: -257.096025 where: bonds (distance) C4'-P energy: -51.874 bonds (distance) P-C4' energy: -52.023 flat angles C4'-P-C4' energy: -58.813 flat angles P-C4'-P energy: -37.293 tors. eta vs tors. theta energy: -57.092 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -758.398131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.398131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.398131 (E_RNA) where: Base-Base interactions energy: -414.601 where: short stacking energy: -173.759 Base-Backbone interact. energy: 0.206 local terms energy: -209.003647 where: bonds (distance) C4'-P energy: -47.251 bonds (distance) P-C4' energy: -47.361 flat angles C4'-P-C4' energy: -45.089 flat angles P-C4'-P energy: -32.276 tors. eta vs tors. theta energy: -37.026 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -743.651503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.651503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.451503 (E_RNA) where: Base-Base interactions energy: -401.708 where: short stacking energy: -148.995 Base-Backbone interact. energy: -2.298 local terms energy: -206.445700 where: bonds (distance) C4'-P energy: -53.802 bonds (distance) P-C4' energy: -44.916 flat angles C4'-P-C4' energy: -43.361 flat angles P-C4'-P energy: -34.237 tors. eta vs tors. theta energy: -30.130 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) replica 5 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 39562665 moves confirmed later: 42677349 all moves confirmed: 82240014 percent of confirmed moves: 10.280002 current total energy: -976.359059 recalc. total energy: -976.359059 replica 2 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 49736729 moves confirmed later: 55547495 all moves confirmed: 105284224 percent of confirmed moves: 13.160528 current total energy: -968.432729 recalc. total energy: -968.432729 replica 3 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 62017048 moves confirmed later: 72420315 all moves confirmed: 134437363 percent of confirmed moves: 16.804670 current total energy: -918.202857 recalc. total energy: -918.202857 replica 6 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 60362285 moves confirmed later: 70204567 all moves confirmed: 130566852 percent of confirmed moves: 16.320857 current total energy: -889.962466 recalc. total energy: -889.962466 replica 4 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 52080033 moves confirmed later: 58978281 all moves confirmed: 111058314 percent of confirmed moves: 13.882289 current total energy: -871.334549 recalc. total energy: -871.334549 replica 8 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 59309091 moves confirmed later: 68713795 all moves confirmed: 128022886 percent of confirmed moves: 16.002861 current total energy: -789.794569 recalc. total energy: -789.794569 replica 9 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 58039012 moves confirmed later: 67089344 all moves confirmed: 125128356 percent of confirmed moves: 15.641044 current total energy: -770.677509 recalc. total energy: -770.677509 replica 1 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 62323013 moves confirmed later: 72951484 all moves confirmed: 135274497 percent of confirmed moves: 16.909312 current total energy: -731.344450 recalc. total energy: -731.344450 replica 10 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 46934665 moves confirmed later: 52172772 all moves confirmed: 99107437 percent of confirmed moves: 12.388430 current total energy: -634.715457 recalc. total energy: -634.715457 replica 7 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 54220308 moves confirmed later: 62035488 all moves confirmed: 116255796 percent of confirmed moves: 14.531975 current total energy: -619.189083 recalc. total energy: -619.189083 out arg RESULTS//1/vhl_zz4-24c9aeab_01 Time of doing 8000000 iterations: 12904.607 seconds