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_zz2-8b4db336/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_zz2-8b4db336/inputs/seq.fa: 1 curr_seq: _AUACCAGCUUAUUCAAUUCAUAUUUGGUUGCAACUAUGAGGUCCGAUAGGAUUUCCCGCUCGUUUGUGUAAGAUAGUAAGUGCAAUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUACCAGCUUAUUCAAUUCAUAUUUGGUUGCAACUAUGAGGUCCGAUAGGAUUUCCCGCUCGUUUGUGUAAGAUAGUAAGUGCAAUCU 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: 25, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 24, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 23, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 21, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 20, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 19, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 18, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 17, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 49, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 48, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 45, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 44, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 43, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 76, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 75, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 73, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 72, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 71, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 70, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 87 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_zz2-8b4db336/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_zz2-8b4db336/inputs/seq.fa: 1 curr_seq: _AUACCAGCUUAUUCAAUUCAUAUUUGGUUGCAACUAUGAGGUCCGAUAGGAUUUCCCGCUCGUUUGUGUAAGAUAGUAAGUGCAAUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUACCAGCUUAUUCAAUUCAUAUUUGGUUGCAACUAUGAGGUCCGAUAGGAUUUCCCGCUCGUUUGUGUAAGAUAGUAAGUGCAAUCU 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: 25, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 24, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 23, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 21, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 20, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 19, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 18, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 17, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 49, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 48, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 45, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 44, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 43, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 76, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 75, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 73, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 72, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 71, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 70, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 87 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_zz2-8b4db336/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_zz2-8b4db336/inputs/seq.fa: 1 curr_seq: _AUACCAGCUUAUUCAAUUCAUAUUUGGUUGCAACUAUGAGGUCCGAUAGGAUUUCCCGCUCGUUUGUGUAAGAUAGUAAGUGCAAUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUACCAGCUUAUUCAAUUCAUAUUUGGUUGCAACUAUGAGGUCCGAUAGGAUUUCCCGCUCGUUUGUGUAAGAUAGUAAGUGCAAUCU 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: 25, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 24, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 23, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 21, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 20, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 19, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 18, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 17, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 49, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 48, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 45, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 44, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 43, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 76, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 75, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 73, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 72, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 71, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 70, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 87 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_zz2-8b4db336/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_zz2-8b4db336/inputs/seq.fa: 1 curr_seq: _AUACCAGCUUAUUCAAUUCAUAUUUGGUUGCAACUAUGAGGUCCGAUAGGAUUUCCCGCUCGUUUGUGUAAGAUAGUAAGUGCAAUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUACCAGCUUAUUCAAUUCAUAUUUGGUUGCAACUAUGAGGUCCGAUAGGAUUUCCCGCUCGUUUGUGUAAGAUAGUAAGUGCAAUCU 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: 25, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 24, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 23, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 21, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 20, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 19, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 18, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 17, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 49, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 48, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 45, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 44, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 43, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 76, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 75, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 73, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 72, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 71, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 70, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 87 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_zz2-8b4db336/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_zz2-8b4db336/inputs/seq.fa: 1 curr_seq: _AUACCAGCUUAUUCAAUUCAUAUUUGGUUGCAACUAUGAGGUCCGAUAGGAUUUCCCGCUCGUUUGUGUAAGAUAGUAAGUGCAAUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUACCAGCUUAUUCAAUUCAUAUUUGGUUGCAACUAUGAGGUCCGAUAGGAUUUCCCGCUCGUUUGUGUAAGAUAGUAAGUGCAAUCU 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: 25, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 24, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 23, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 21, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 20, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 19, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 18, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 17, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 49, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 48, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 45, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 44, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 43, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 76, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 75, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 73, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 72, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 71, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 70, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 87 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_zz2-8b4db336/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_zz2-8b4db336/inputs/seq.fa: 1 curr_seq: _AUACCAGCUUAUUCAAUUCAUAUUUGGUUGCAACUAUGAGGUCCGAUAGGAUUUCCCGCUCGUUUGUGUAAGAUAGUAAGUGCAAUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUACCAGCUUAUUCAAUUCAUAUUUGGUUGCAACUAUGAGGUCCGAUAGGAUUUCCCGCUCGUUUGUGUAAGAUAGUAAGUGCAAUCU 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: 25, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 24, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 23, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 21, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 20, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 19, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 18, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 17, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 49, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 48, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 45, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 44, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 43, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 76, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 75, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 73, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 72, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 71, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 70, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 87 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_zz2-8b4db336/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_zz2-8b4db336/inputs/seq.fa: 1 curr_seq: _AUACCAGCUUAUUCAAUUCAUAUUUGGUUGCAACUAUGAGGUCCGAUAGGAUUUCCCGCUCGUUUGUGUAAGAUAGUAAGUGCAAUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUACCAGCUUAUUCAAUUCAUAUUUGGUUGCAACUAUGAGGUCCGAUAGGAUUUCCCGCUCGUUUGUGUAAGAUAGUAAGUGCAAUCU 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: 25, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 24, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 23, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 21, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 20, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 19, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 18, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 17, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 49, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 48, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 45, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 44, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 43, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 76, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 75, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 73, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 72, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 71, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 70, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 87 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_zz2-8b4db336/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_zz2-8b4db336/inputs/seq.fa: 1 curr_seq: _AUACCAGCUUAUUCAAUUCAUAUUUGGUUGCAACUAUGAGGUCCGAUAGGAUUUCCCGCUCGUUUGUGUAAGAUAGUAAGUGCAAUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUACCAGCUUAUUCAAUUCAUAUUUGGUUGCAACUAUGAGGUCCGAUAGGAUUUCCCGCUCGUUUGUGUAAGAUAGUAAGUGCAAUCU 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: 25, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 24, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 23, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 21, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 20, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 19, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 18, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 17, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 49, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 48, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 45, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 44, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 43, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 76, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 75, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 73, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 72, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 71, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 70, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 87 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_zz2-8b4db336/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_zz2-8b4db336/inputs/seq.fa: 1 curr_seq: _AUACCAGCUUAUUCAAUUCAUAUUUGGUUGCAACUAUGAGGUCCGAUAGGAUUUCCCGCUCGUUUGUGUAAGAUAGUAAGUGCAAUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUACCAGCUUAUUCAAUUCAUAUUUGGUUGCAACUAUGAGGUCCGAUAGGAUUUCCCGCUCGUUUGUGUAAGAUAGUAAGUGCAAUCU 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: 25, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 24, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 23, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 21, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 20, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 19, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 18, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 17, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 49, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 48, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 45, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 44, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 43, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 76, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 75, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 73, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 72, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 71, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 70, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 87 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_zz2-8b4db336/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_zz2-8b4db336/inputs/seq.fa: 1 curr_seq: _AUACCAGCUUAUUCAAUUCAUAUUUGGUUGCAACUAUGAGGUCCGAUAGGAUUUCCCGCUCGUUUGUGUAAGAUAGUAAGUGCAAUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUACCAGCUUAUUCAAUUCAUAUUUGGUUGCAACUAUGAGGUCCGAUAGGAUUUCCCGCUCGUUUGUGUAAGAUAGUAAGUGCAAUCU 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: 25, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 24, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 23, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 21, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 20, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 19, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 18, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 17, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 49, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 48, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 45, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 44, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 43, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 76, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 75, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 73, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 72, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 71, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 70, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 87 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: -349.099401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.099401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.099401 (E_RNA) where: Base-Base interactions energy: -6.333 where: short stacking energy: -6.333 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: -349.099401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.099401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.099401 (E_RNA) where: Base-Base interactions energy: -6.333 where: short stacking energy: -6.333 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: -349.099401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.099401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.099401 (E_RNA) where: Base-Base interactions energy: -6.333 where: short stacking energy: -6.333 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: -349.099401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.099401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.099401 (E_RNA) where: Base-Base interactions energy: -6.333 where: short stacking energy: -6.333 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: -349.099401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.099401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.099401 (E_RNA) where: Base-Base interactions energy: -6.333 where: short stacking energy: -6.333 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: -349.099401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.099401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.099401 (E_RNA) where: Base-Base interactions energy: -6.333 where: short stacking energy: -6.333 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: -349.099401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.099401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.099401 (E_RNA) where: Base-Base interactions energy: -6.333 where: short stacking energy: -6.333 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: -349.099401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.099401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.099401 (E_RNA) where: Base-Base interactions energy: -6.333 where: short stacking energy: -6.333 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: -349.099401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.099401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.099401 (E_RNA) where: Base-Base interactions energy: -6.333 where: short stacking energy: -6.333 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: -349.099401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.099401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.099401 (E_RNA) where: Base-Base interactions energy: -6.333 where: short stacking energy: -6.333 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: -441.912587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.912587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.912587 (E_RNA) where: Base-Base interactions energy: -190.587 where: short stacking energy: -187.561 Base-Backbone interact. energy: -0.139 local terms energy: -251.187063 where: bonds (distance) C4'-P energy: -53.452 bonds (distance) P-C4' energy: -50.488 flat angles C4'-P-C4' energy: -54.394 flat angles P-C4'-P energy: -47.202 tors. eta vs tors. theta energy: -45.651 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: -477.714336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.714336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.514336 (E_RNA) where: Base-Base interactions energy: -213.749 where: short stacking energy: -163.304 Base-Backbone interact. energy: 1.955 local terms energy: -231.720877 where: bonds (distance) C4'-P energy: -52.985 bonds (distance) P-C4' energy: -49.886 flat angles C4'-P-C4' energy: -64.253 flat angles P-C4'-P energy: -29.973 tors. eta vs tors. theta energy: -34.623 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -397.522310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.522310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.522310 (E_RNA) where: Base-Base interactions energy: -153.850 where: short stacking energy: -153.093 Base-Backbone interact. energy: -0.265 local terms energy: -243.407706 where: bonds (distance) C4'-P energy: -58.369 bonds (distance) P-C4' energy: -51.035 flat angles C4'-P-C4' energy: -54.354 flat angles P-C4'-P energy: -36.759 tors. eta vs tors. theta energy: -42.891 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: -389.185744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.185744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.185744 (E_RNA) where: Base-Base interactions energy: -155.198 where: short stacking energy: -152.505 Base-Backbone interact. energy: 0.045 local terms energy: -234.032791 where: bonds (distance) C4'-P energy: -52.895 bonds (distance) P-C4' energy: -51.795 flat angles C4'-P-C4' energy: -52.036 flat angles P-C4'-P energy: -32.200 tors. eta vs tors. theta energy: -45.107 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: -354.761167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.761167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.761167 (E_RNA) where: Base-Base interactions energy: -14.112 where: short stacking energy: -14.112 Base-Backbone interact. energy: -0.000 local terms energy: -340.649280 where: bonds (distance) C4'-P energy: -84.626 bonds (distance) P-C4' energy: -78.917 flat angles C4'-P-C4' energy: -64.283 flat angles P-C4'-P energy: -73.373 tors. eta vs tors. theta energy: -39.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -349.309350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.309350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.309350 (E_RNA) where: Base-Base interactions energy: -16.685 where: short stacking energy: -16.685 Base-Backbone interact. energy: -0.000 local terms energy: -332.624068 where: bonds (distance) C4'-P energy: -81.947 bonds (distance) P-C4' energy: -75.223 flat angles C4'-P-C4' energy: -63.275 flat angles P-C4'-P energy: -72.487 tors. eta vs tors. theta energy: -39.691 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: -394.386707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.386707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.186707 (E_RNA) where: Base-Base interactions energy: -199.397 where: short stacking energy: -99.068 Base-Backbone interact. energy: -3.442 local terms energy: -148.346783 where: bonds (distance) C4'-P energy: -43.047 bonds (distance) P-C4' energy: -43.303 flat angles C4'-P-C4' energy: -43.148 flat angles P-C4'-P energy: -14.779 tors. eta vs tors. theta energy: -4.070 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: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -354.765118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.765118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.365118 (E_RNA) where: Base-Base interactions energy: -150.263 where: short stacking energy: -102.504 Base-Backbone interact. energy: -0.339 local terms energy: -180.762992 where: bonds (distance) C4'-P energy: -55.517 bonds (distance) P-C4' energy: -41.645 flat angles C4'-P-C4' energy: -47.259 flat angles P-C4'-P energy: -23.985 tors. eta vs tors. theta energy: -12.357 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: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -349.859590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.859590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.859590 (E_RNA) where: Base-Base interactions energy: -16.313 where: short stacking energy: -16.313 Base-Backbone interact. energy: -0.000 local terms energy: -333.546044 where: bonds (distance) C4'-P energy: -81.538 bonds (distance) P-C4' energy: -75.910 flat angles C4'-P-C4' energy: -63.557 flat angles P-C4'-P energy: -72.644 tors. eta vs tors. theta energy: -39.898 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: -349.882805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.882805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.882805 (E_RNA) where: Base-Base interactions energy: -17.057 where: short stacking energy: -17.057 Base-Backbone interact. energy: -0.000 local terms energy: -332.826155 where: bonds (distance) C4'-P energy: -81.330 bonds (distance) P-C4' energy: -75.913 flat angles C4'-P-C4' energy: -63.144 flat angles P-C4'-P energy: -72.616 tors. eta vs tors. theta energy: -39.822 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: -511.739332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.739332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.139332 (E_RNA) where: Base-Base interactions energy: -257.099 where: short stacking energy: -169.721 Base-Backbone interact. energy: -0.531 local terms energy: -250.509200 where: bonds (distance) C4'-P energy: -51.969 bonds (distance) P-C4' energy: -60.956 flat angles C4'-P-C4' energy: -60.532 flat angles P-C4'-P energy: -36.251 tors. eta vs tors. theta energy: -40.802 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: 3 Temperature: 0.950000 Total energy: -562.325393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.325393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.125393 (E_RNA) where: Base-Base interactions energy: -278.983 where: short stacking energy: -166.400 Base-Backbone interact. energy: -1.349 local terms energy: -238.793752 where: bonds (distance) C4'-P energy: -51.904 bonds (distance) P-C4' energy: -59.919 flat angles C4'-P-C4' energy: -57.436 flat angles P-C4'-P energy: -33.657 tors. eta vs tors. theta energy: -35.877 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: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -466.817601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.817601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.817601 (E_RNA) where: Base-Base interactions energy: -250.809 where: short stacking energy: -179.233 Base-Backbone interact. energy: -1.446 local terms energy: -214.562555 where: bonds (distance) C4'-P energy: -38.225 bonds (distance) P-C4' energy: -58.512 flat angles C4'-P-C4' energy: -52.437 flat angles P-C4'-P energy: -28.493 tors. eta vs tors. theta energy: -36.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -509.202042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.202042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.802042 (E_RNA) where: Base-Base interactions energy: -228.100 where: short stacking energy: -110.978 Base-Backbone interact. energy: 0.469 local terms energy: -222.170882 where: bonds (distance) C4'-P energy: -52.022 bonds (distance) P-C4' energy: -58.887 flat angles C4'-P-C4' energy: -55.500 flat angles P-C4'-P energy: -36.766 tors. eta vs tors. theta energy: -18.996 Dist. restrs. and SS energy: -59.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -377.606757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.606757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.606757 (E_RNA) where: Base-Base interactions energy: -191.368 where: short stacking energy: -113.640 Base-Backbone interact. energy: -1.475 local terms energy: -184.763537 where: bonds (distance) C4'-P energy: -43.455 bonds (distance) P-C4' energy: -61.758 flat angles C4'-P-C4' energy: -38.316 flat angles P-C4'-P energy: -31.798 tors. eta vs tors. theta energy: -9.436 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -482.113747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.113747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.513747 (E_RNA) where: Base-Base interactions energy: -229.321 where: short stacking energy: -108.614 Base-Backbone interact. energy: -2.190 local terms energy: -175.003009 where: bonds (distance) C4'-P energy: -37.045 bonds (distance) P-C4' energy: -49.947 flat angles C4'-P-C4' energy: -44.570 flat angles P-C4'-P energy: -31.023 tors. eta vs tors. theta energy: -12.418 Dist. restrs. and SS energy: -75.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -306.464965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.464965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.464965 (E_RNA) where: Base-Base interactions energy: -142.356 where: short stacking energy: -93.414 Base-Backbone interact. energy: -0.498 local terms energy: -154.611020 where: bonds (distance) C4'-P energy: -41.749 bonds (distance) P-C4' energy: -48.752 flat angles C4'-P-C4' energy: -40.290 flat angles P-C4'-P energy: -27.243 tors. eta vs tors. theta energy: 3.422 Dist. restrs. and SS energy: -9.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -414.257206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.257206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.857206 (E_RNA) where: Base-Base interactions energy: -192.475 where: short stacking energy: -93.912 Base-Backbone interact. energy: 0.327 local terms energy: -171.709329 where: bonds (distance) C4'-P energy: -50.061 bonds (distance) P-C4' energy: -45.641 flat angles C4'-P-C4' energy: -38.879 flat angles P-C4'-P energy: -24.652 tors. eta vs tors. theta energy: -12.477 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -387.775983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.775983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.175983 (E_RNA) where: Base-Base interactions energy: -183.517 where: short stacking energy: -96.882 Base-Backbone interact. energy: -0.376 local terms energy: -182.283541 where: bonds (distance) C4'-P energy: -46.874 bonds (distance) P-C4' energy: -58.107 flat angles C4'-P-C4' energy: -46.872 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -6.353 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: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -301.979414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.979414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.779414 (E_RNA) where: Base-Base interactions energy: -115.438 where: short stacking energy: -78.550 Base-Backbone interact. energy: 1.223 local terms energy: -171.565002 where: bonds (distance) C4'-P energy: -45.398 bonds (distance) P-C4' energy: -56.578 flat angles C4'-P-C4' energy: -41.557 flat angles P-C4'-P energy: -21.747 tors. eta vs tors. theta energy: -6.284 Dist. restrs. and SS energy: -16.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -594.968243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.968243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.568243 (E_RNA) where: Base-Base interactions energy: -293.690 where: short stacking energy: -172.757 Base-Backbone interact. energy: -0.099 local terms energy: -250.779758 where: bonds (distance) C4'-P energy: -49.706 bonds (distance) P-C4' energy: -61.887 flat angles C4'-P-C4' energy: -61.254 flat angles P-C4'-P energy: -37.564 tors. eta vs tors. theta energy: -40.368 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: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -522.383927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.383927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.983927 (E_RNA) where: Base-Base interactions energy: -280.127 where: short stacking energy: -160.821 Base-Backbone interact. energy: -1.110 local terms energy: -235.747210 where: bonds (distance) C4'-P energy: -43.358 bonds (distance) P-C4' energy: -68.021 flat angles C4'-P-C4' energy: -56.138 flat angles P-C4'-P energy: -26.454 tors. eta vs tors. theta energy: -41.776 Dist. restrs. and SS energy: -5.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -631.718817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.718817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.318817 (E_RNA) where: Base-Base interactions energy: -326.115 where: short stacking energy: -143.801 Base-Backbone interact. energy: -1.495 local terms energy: -226.709197 where: bonds (distance) C4'-P energy: -50.195 bonds (distance) P-C4' energy: -49.681 flat angles C4'-P-C4' energy: -51.889 flat angles P-C4'-P energy: -46.961 tors. eta vs tors. theta energy: -27.983 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: 4, replica: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -456.998778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.998778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.998778 (E_RNA) where: Base-Base interactions energy: -217.476 where: short stacking energy: -161.634 Base-Backbone interact. energy: -1.229 local terms energy: -238.293964 where: bonds (distance) C4'-P energy: -55.703 bonds (distance) P-C4' energy: -61.729 flat angles C4'-P-C4' energy: -45.361 flat angles P-C4'-P energy: -32.369 tors. eta vs tors. theta energy: -43.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -601.980039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.980039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.780039 (E_RNA) where: Base-Base interactions energy: -307.266 where: short stacking energy: -130.759 Base-Backbone interact. energy: -0.340 local terms energy: -206.173328 where: bonds (distance) C4'-P energy: -50.939 bonds (distance) P-C4' energy: -59.044 flat angles C4'-P-C4' energy: -40.791 flat angles P-C4'-P energy: -32.825 tors. eta vs tors. theta energy: -22.574 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: 6, replica: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -427.946046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.946046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.546046 (E_RNA) where: Base-Base interactions energy: -228.160 where: short stacking energy: -107.009 Base-Backbone interact. energy: -1.042 local terms energy: -193.344173 where: bonds (distance) C4'-P energy: -46.885 bonds (distance) P-C4' energy: -53.437 flat angles C4'-P-C4' energy: -47.390 flat angles P-C4'-P energy: -34.306 tors. eta vs tors. theta energy: -11.326 Dist. restrs. and SS energy: -5.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -484.084096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.084096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.484096 (E_RNA) where: Base-Base interactions energy: -220.444 where: short stacking energy: -115.920 Base-Backbone interact. energy: -1.716 local terms energy: -204.324734 where: bonds (distance) C4'-P energy: -52.446 bonds (distance) P-C4' energy: -57.259 flat angles C4'-P-C4' energy: -45.864 flat angles P-C4'-P energy: -26.505 tors. eta vs tors. theta energy: -22.251 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: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -401.940142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.940142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.540142 (E_RNA) where: Base-Base interactions energy: -200.206 where: short stacking energy: -102.210 Base-Backbone interact. energy: -1.260 local terms energy: -168.073796 where: bonds (distance) C4'-P energy: -38.766 bonds (distance) P-C4' energy: -50.698 flat angles C4'-P-C4' energy: -42.448 flat angles P-C4'-P energy: -27.617 tors. eta vs tors. theta energy: -8.545 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: 9, replica: 8 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -380.009359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.009359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.809359 (E_RNA) where: Base-Base interactions energy: -171.738 where: short stacking energy: -85.971 Base-Backbone interact. energy: 2.813 local terms energy: -185.884174 where: bonds (distance) C4'-P energy: -44.181 bonds (distance) P-C4' energy: -46.817 flat angles C4'-P-C4' energy: -57.879 flat angles P-C4'-P energy: -24.387 tors. eta vs tors. theta energy: -12.620 Dist. restrs. and SS energy: -25.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -357.888217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.888217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.888217 (E_RNA) where: Base-Base interactions energy: -163.079 where: short stacking energy: -88.974 Base-Backbone interact. energy: 1.630 local terms energy: -160.438864 where: bonds (distance) C4'-P energy: -48.434 bonds (distance) P-C4' energy: -42.102 flat angles C4'-P-C4' energy: -47.511 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: 1.119 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: 5 Temperature: 0.900000 Total energy: -679.554177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.554177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.154177 (E_RNA) where: Base-Base interactions energy: -360.519 where: short stacking energy: -221.154 Base-Backbone interact. energy: -1.468 local terms energy: -267.167408 where: bonds (distance) C4'-P energy: -53.406 bonds (distance) P-C4' energy: -57.631 flat angles C4'-P-C4' energy: -57.883 flat angles P-C4'-P energy: -36.970 tors. eta vs tors. theta energy: -61.278 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: 2, replica: 4 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -717.870901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.870901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.270901 (E_RNA) where: Base-Base interactions energy: -384.877 where: short stacking energy: -179.164 Base-Backbone interact. energy: -2.665 local terms energy: -245.729698 where: bonds (distance) C4'-P energy: -50.939 bonds (distance) P-C4' energy: -55.692 flat angles C4'-P-C4' energy: -56.409 flat angles P-C4'-P energy: -39.797 tors. eta vs tors. theta energy: -42.893 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: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -501.781668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.781668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.181668 (E_RNA) where: Base-Base interactions energy: -256.300 where: short stacking energy: -177.742 Base-Backbone interact. energy: -1.066 local terms energy: -240.815909 where: bonds (distance) C4'-P energy: -59.793 bonds (distance) P-C4' energy: -47.072 flat angles C4'-P-C4' energy: -50.822 flat angles P-C4'-P energy: -30.757 tors. eta vs tors. theta energy: -52.371 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: 7 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -694.949247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.949247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.149247 (E_RNA) where: Base-Base interactions energy: -394.526 where: short stacking energy: -161.905 Base-Backbone interact. energy: -0.870 local terms energy: -207.753162 where: bonds (distance) C4'-P energy: -48.930 bonds (distance) P-C4' energy: -46.065 flat angles C4'-P-C4' energy: -52.771 flat angles P-C4'-P energy: -33.286 tors. eta vs tors. theta energy: -26.701 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -472.666248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.666248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.266248 (E_RNA) where: Base-Base interactions energy: -222.702 where: short stacking energy: -105.923 Base-Backbone interact. energy: -2.716 local terms energy: -205.848729 where: bonds (distance) C4'-P energy: -52.058 bonds (distance) P-C4' energy: -61.389 flat angles C4'-P-C4' energy: -45.793 flat angles P-C4'-P energy: -33.121 tors. eta vs tors. theta energy: -13.488 Dist. restrs. and SS energy: -41.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -544.232595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.232595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.232595 (E_RNA) where: Base-Base interactions energy: -272.899 where: short stacking energy: -120.292 Base-Backbone interact. energy: -1.745 local terms energy: -206.588887 where: bonds (distance) C4'-P energy: -34.759 bonds (distance) P-C4' energy: -58.707 flat angles C4'-P-C4' energy: -54.913 flat angles P-C4'-P energy: -34.787 tors. eta vs tors. theta energy: -23.422 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -429.551823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.551823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.551823 (E_RNA) where: Base-Base interactions energy: -213.339 where: short stacking energy: -104.640 Base-Backbone interact. energy: -2.960 local terms energy: -195.253657 where: bonds (distance) C4'-P energy: -50.313 bonds (distance) P-C4' energy: -56.687 flat angles C4'-P-C4' energy: -49.382 flat angles P-C4'-P energy: -26.030 tors. eta vs tors. theta energy: -12.842 Dist. restrs. and SS energy: -18.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -404.977813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.977813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.977813 (E_RNA) where: Base-Base interactions energy: -192.657 where: short stacking energy: -99.751 Base-Backbone interact. energy: -0.400 local terms energy: -184.921568 where: bonds (distance) C4'-P energy: -44.893 bonds (distance) P-C4' energy: -49.577 flat angles C4'-P-C4' energy: -45.784 flat angles P-C4'-P energy: -34.804 tors. eta vs tors. theta energy: -9.864 Dist. restrs. and SS energy: -27.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -363.607394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.607394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.407394 (E_RNA) where: Base-Base interactions energy: -156.842 where: short stacking energy: -86.154 Base-Backbone interact. energy: 0.245 local terms energy: -181.810173 where: bonds (distance) C4'-P energy: -47.815 bonds (distance) P-C4' energy: -45.997 flat angles C4'-P-C4' energy: -46.038 flat angles P-C4'-P energy: -35.186 tors. eta vs tors. theta energy: -6.774 Dist. restrs. and SS energy: -25.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -378.018565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.018565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.418565 (E_RNA) where: Base-Base interactions energy: -179.393 where: short stacking energy: -83.258 Base-Backbone interact. energy: -0.947 local terms energy: -149.078635 where: bonds (distance) C4'-P energy: -44.545 bonds (distance) P-C4' energy: -51.304 flat angles C4'-P-C4' energy: -30.774 flat angles P-C4'-P energy: -27.666 tors. eta vs tors. theta energy: 5.210 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: 4 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -814.860449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.860449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.260449 (E_RNA) where: Base-Base interactions energy: -459.596 where: short stacking energy: -192.410 Base-Backbone interact. energy: -0.814 local terms energy: -260.850408 where: bonds (distance) C4'-P energy: -58.147 bonds (distance) P-C4' energy: -52.464 flat angles C4'-P-C4' energy: -61.871 flat angles P-C4'-P energy: -39.804 tors. eta vs tors. theta energy: -48.565 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -645.383370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.383370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.583370 (E_RNA) where: Base-Base interactions energy: -337.977 where: short stacking energy: -167.106 Base-Backbone interact. energy: -0.641 local terms energy: -250.965749 where: bonds (distance) C4'-P energy: -56.333 bonds (distance) P-C4' energy: -61.997 flat angles C4'-P-C4' energy: -52.948 flat angles P-C4'-P energy: -43.886 tors. eta vs tors. theta energy: -35.803 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: 3, replica: 7 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -750.798698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.798698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.798698 (E_RNA) where: Base-Base interactions energy: -439.399 where: short stacking energy: -178.157 Base-Backbone interact. energy: 4.707 local terms energy: -217.107329 where: bonds (distance) C4'-P energy: -45.198 bonds (distance) P-C4' energy: -54.502 flat angles C4'-P-C4' energy: -43.616 flat angles P-C4'-P energy: -39.934 tors. eta vs tors. theta energy: -33.857 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: 4, replica: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -486.072068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.072068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.072068 (E_RNA) where: Base-Base interactions energy: -242.381 where: short stacking energy: -134.023 Base-Backbone interact. energy: -2.221 local terms energy: -223.469716 where: bonds (distance) C4'-P energy: -44.933 bonds (distance) P-C4' energy: -61.525 flat angles C4'-P-C4' energy: -45.600 flat angles P-C4'-P energy: -40.949 tors. eta vs tors. theta energy: -30.462 Dist. restrs. and SS energy: -18.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -606.993674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.993674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.393674 (E_RNA) where: Base-Base interactions energy: -303.335 where: short stacking energy: -145.368 Base-Backbone interact. energy: 0.282 local terms energy: -228.341112 where: bonds (distance) C4'-P energy: -60.202 bonds (distance) P-C4' energy: -56.338 flat angles C4'-P-C4' energy: -46.936 flat angles P-C4'-P energy: -29.744 tors. eta vs tors. theta energy: -35.120 Dist. restrs. and SS energy: -75.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -513.889983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.889983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.089983 (E_RNA) where: Base-Base interactions energy: -239.479 where: short stacking energy: -107.867 Base-Backbone interact. energy: -2.334 local terms energy: -198.276591 where: bonds (distance) C4'-P energy: -43.974 bonds (distance) P-C4' energy: -54.654 flat angles C4'-P-C4' energy: -40.243 flat angles P-C4'-P energy: -37.330 tors. eta vs tors. theta energy: -22.075 Dist. restrs. and SS energy: -73.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -508.849787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.849787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.649787 (E_RNA) where: Base-Base interactions energy: -267.052 where: short stacking energy: -124.016 Base-Backbone interact. energy: -0.371 local terms energy: -180.227348 where: bonds (distance) C4'-P energy: -39.536 bonds (distance) P-C4' energy: -50.316 flat angles C4'-P-C4' energy: -45.896 flat angles P-C4'-P energy: -23.500 tors. eta vs tors. theta energy: -20.980 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: 5 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -415.784060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.784060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.584060 (E_RNA) where: Base-Base interactions energy: -214.435 where: short stacking energy: -89.439 Base-Backbone interact. energy: -0.757 local terms energy: -175.392232 where: bonds (distance) C4'-P energy: -37.142 bonds (distance) P-C4' energy: -43.293 flat angles C4'-P-C4' energy: -46.487 flat angles P-C4'-P energy: -34.172 tors. eta vs tors. theta energy: -14.298 Dist. restrs. and SS energy: -25.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -419.571658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.571658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.171658 (E_RNA) where: Base-Base interactions energy: -179.061 where: short stacking energy: -87.556 Base-Backbone interact. energy: -1.010 local terms energy: -189.101320 where: bonds (distance) C4'-P energy: -38.491 bonds (distance) P-C4' energy: -54.476 flat angles C4'-P-C4' energy: -54.179 flat angles P-C4'-P energy: -34.653 tors. eta vs tors. theta energy: -7.303 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -393.805318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.805318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.205318 (E_RNA) where: Base-Base interactions energy: -174.503 where: short stacking energy: -88.437 Base-Backbone interact. energy: -0.874 local terms energy: -160.828216 where: bonds (distance) C4'-P energy: -48.224 bonds (distance) P-C4' energy: -59.270 flat angles C4'-P-C4' energy: -33.155 flat angles P-C4'-P energy: -24.533 tors. eta vs tors. theta energy: 4.354 Dist. restrs. and SS energy: -57.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -848.055451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.055451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.455451 (E_RNA) where: Base-Base interactions energy: -511.634 where: short stacking energy: -204.159 Base-Backbone interact. energy: -1.252 local terms energy: -241.568853 where: bonds (distance) C4'-P energy: -60.330 bonds (distance) P-C4' energy: -46.521 flat angles C4'-P-C4' energy: -58.648 flat angles P-C4'-P energy: -34.473 tors. eta vs tors. theta energy: -41.598 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -807.035323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.035323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.035323 (E_RNA) where: Base-Base interactions energy: -465.531 where: short stacking energy: -192.642 Base-Backbone interact. energy: -1.553 local terms energy: -240.951121 where: bonds (distance) C4'-P energy: -55.166 bonds (distance) P-C4' energy: -50.469 flat angles C4'-P-C4' energy: -57.831 flat angles P-C4'-P energy: -39.042 tors. eta vs tors. theta energy: -38.443 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: 2 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -629.231027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.231027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.231027 (E_RNA) where: Base-Base interactions energy: -327.002 where: short stacking energy: -169.492 Base-Backbone interact. energy: -1.465 local terms energy: -237.763465 where: bonds (distance) C4'-P energy: -54.513 bonds (distance) P-C4' energy: -55.017 flat angles C4'-P-C4' energy: -55.774 flat angles P-C4'-P energy: -38.862 tors. eta vs tors. theta energy: -33.598 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -611.549103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.549103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.749103 (E_RNA) where: Base-Base interactions energy: -309.462 where: short stacking energy: -161.219 Base-Backbone interact. energy: -0.807 local terms energy: -227.480506 where: bonds (distance) C4'-P energy: -47.622 bonds (distance) P-C4' energy: -50.538 flat angles C4'-P-C4' energy: -52.660 flat angles P-C4'-P energy: -33.282 tors. eta vs tors. theta energy: -43.378 Dist. restrs. and SS energy: -73.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -514.019473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.019473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.419473 (E_RNA) where: Base-Base interactions energy: -252.331 where: short stacking energy: -147.452 Base-Backbone interact. energy: -2.006 local terms energy: -238.082737 where: bonds (distance) C4'-P energy: -57.857 bonds (distance) P-C4' energy: -57.444 flat angles C4'-P-C4' energy: -54.742 flat angles P-C4'-P energy: -38.702 tors. eta vs tors. theta energy: -29.338 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -621.449577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.449577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.849577 (E_RNA) where: Base-Base interactions energy: -346.614 where: short stacking energy: -158.383 Base-Backbone interact. energy: -0.304 local terms energy: -198.932114 where: bonds (distance) C4'-P energy: -52.466 bonds (distance) P-C4' energy: -52.365 flat angles C4'-P-C4' energy: -36.567 flat angles P-C4'-P energy: -29.153 tors. eta vs tors. theta energy: -28.381 Dist. restrs. and SS energy: -75.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -627.055419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.055419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.255419 (E_RNA) where: Base-Base interactions energy: -326.610 where: short stacking energy: -137.180 Base-Backbone interact. energy: 0.107 local terms energy: -199.752768 where: bonds (distance) C4'-P energy: -46.198 bonds (distance) P-C4' energy: -45.086 flat angles C4'-P-C4' energy: -51.832 flat angles P-C4'-P energy: -30.524 tors. eta vs tors. theta energy: -26.113 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: 5 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -386.587225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.587225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.587225 (E_RNA) where: Base-Base interactions energy: -196.691 where: short stacking energy: -105.738 Base-Backbone interact. energy: 1.245 local terms energy: -155.141941 where: bonds (distance) C4'-P energy: -50.519 bonds (distance) P-C4' energy: -48.323 flat angles C4'-P-C4' energy: -30.363 flat angles P-C4'-P energy: -20.476 tors. eta vs tors. theta energy: -5.460 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: 10 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -406.161658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.161658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.561658 (E_RNA) where: Base-Base interactions energy: -179.019 where: short stacking energy: -83.280 Base-Backbone interact. energy: -0.710 local terms energy: -177.832008 where: bonds (distance) C4'-P energy: -45.623 bonds (distance) P-C4' energy: -57.280 flat angles C4'-P-C4' energy: -43.564 flat angles P-C4'-P energy: -22.371 tors. eta vs tors. theta energy: -8.995 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: 8 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -534.130330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.130330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.330330 (E_RNA) where: Base-Base interactions energy: -256.847 where: short stacking energy: -88.852 Base-Backbone interact. energy: 3.192 local terms energy: -170.675597 where: bonds (distance) C4'-P energy: -44.352 bonds (distance) P-C4' energy: -52.177 flat angles C4'-P-C4' energy: -45.311 flat angles P-C4'-P energy: -31.619 tors. eta vs tors. theta energy: 2.783 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -824.518370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.518370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.718370 (E_RNA) where: Base-Base interactions energy: -493.077 where: short stacking energy: -186.374 Base-Backbone interact. energy: -0.970 local terms energy: -238.670937 where: bonds (distance) C4'-P energy: -45.647 bonds (distance) P-C4' energy: -58.313 flat angles C4'-P-C4' energy: -57.156 flat angles P-C4'-P energy: -39.407 tors. eta vs tors. theta energy: -38.148 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: 2, replica: 7 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -806.473424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.473424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.473424 (E_RNA) where: Base-Base interactions energy: -456.398 where: short stacking energy: -199.397 Base-Backbone interact. energy: -2.837 local terms energy: -248.238333 where: bonds (distance) C4'-P energy: -53.855 bonds (distance) P-C4' energy: -59.772 flat angles C4'-P-C4' energy: -53.523 flat angles P-C4'-P energy: -35.668 tors. eta vs tors. theta energy: -45.421 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: 9 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -667.789164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.789164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.989164 (E_RNA) where: Base-Base interactions energy: -345.540 where: short stacking energy: -180.880 Base-Backbone interact. energy: -2.194 local terms energy: -237.255798 where: bonds (distance) C4'-P energy: -38.925 bonds (distance) P-C4' energy: -56.380 flat angles C4'-P-C4' energy: -56.830 flat angles P-C4'-P energy: -32.399 tors. eta vs tors. theta energy: -52.722 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: 2 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -625.681472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.681472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.081472 (E_RNA) where: Base-Base interactions energy: -314.415 where: short stacking energy: -150.260 Base-Backbone interact. energy: 4.060 local terms energy: -248.726472 where: bonds (distance) C4'-P energy: -50.744 bonds (distance) P-C4' energy: -58.534 flat angles C4'-P-C4' energy: -60.021 flat angles P-C4'-P energy: -43.800 tors. eta vs tors. theta energy: -35.627 Dist. restrs. and SS energy: -66.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -695.908955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.908955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.508955 (E_RNA) where: Base-Base interactions energy: -390.324 where: short stacking energy: -165.455 Base-Backbone interact. energy: 0.279 local terms energy: -228.463890 where: bonds (distance) C4'-P energy: -48.118 bonds (distance) P-C4' energy: -44.630 flat angles C4'-P-C4' energy: -57.507 flat angles P-C4'-P energy: -34.094 tors. eta vs tors. theta energy: -44.113 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -489.024263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.024263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.024263 (E_RNA) where: Base-Base interactions energy: -267.018 where: short stacking energy: -122.595 Base-Backbone interact. energy: -0.758 local terms energy: -194.248104 where: bonds (distance) C4'-P energy: -53.458 bonds (distance) P-C4' energy: -50.529 flat angles C4'-P-C4' energy: -38.651 flat angles P-C4'-P energy: -27.705 tors. eta vs tors. theta energy: -23.905 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: 7, replica: 3 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -642.358612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.358612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.958612 (E_RNA) where: Base-Base interactions energy: -312.188 where: short stacking energy: -115.332 Base-Backbone interact. energy: -0.691 local terms energy: -225.080046 where: bonds (distance) C4'-P energy: -48.783 bonds (distance) P-C4' energy: -51.210 flat angles C4'-P-C4' energy: -54.332 flat angles P-C4'-P energy: -34.880 tors. eta vs tors. theta energy: -35.876 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -402.773687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.773687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.773687 (E_RNA) where: Base-Base interactions energy: -172.232 where: short stacking energy: -74.389 Base-Backbone interact. energy: 0.624 local terms energy: -168.165769 where: bonds (distance) C4'-P energy: -44.801 bonds (distance) P-C4' energy: -53.091 flat angles C4'-P-C4' energy: -44.797 flat angles P-C4'-P energy: -30.984 tors. eta vs tors. theta energy: 5.506 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -688.992842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.992842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.392842 (E_RNA) where: Base-Base interactions energy: -378.501 where: short stacking energy: -164.250 Base-Backbone interact. energy: 1.427 local terms energy: -182.318534 where: bonds (distance) C4'-P energy: -50.011 bonds (distance) P-C4' energy: -38.823 flat angles C4'-P-C4' energy: -32.310 flat angles P-C4'-P energy: -26.574 tors. eta vs tors. theta energy: -34.601 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -464.898929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.898929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.298929 (E_RNA) where: Base-Base interactions energy: -215.318 where: short stacking energy: -95.456 Base-Backbone interact. energy: 0.170 local terms energy: -174.150751 where: bonds (distance) C4'-P energy: -53.549 bonds (distance) P-C4' energy: -47.514 flat angles C4'-P-C4' energy: -32.644 flat angles P-C4'-P energy: -26.305 tors. eta vs tors. theta energy: -14.139 Dist. restrs. and SS energy: -75.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -842.537479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.537479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.737479 (E_RNA) where: Base-Base interactions energy: -486.325 where: short stacking energy: -177.263 Base-Backbone interact. energy: -2.247 local terms energy: -244.165045 where: bonds (distance) C4'-P energy: -56.838 bonds (distance) P-C4' energy: -56.347 flat angles C4'-P-C4' energy: -57.929 flat angles P-C4'-P energy: -33.000 tors. eta vs tors. theta energy: -40.051 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: 2, replica: 7 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -850.414265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.414265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.214265 (E_RNA) where: Base-Base interactions energy: -484.471 where: short stacking energy: -211.553 Base-Backbone interact. energy: -0.814 local terms energy: -267.929388 where: bonds (distance) C4'-P energy: -58.219 bonds (distance) P-C4' energy: -57.804 flat angles C4'-P-C4' energy: -56.303 flat angles P-C4'-P energy: -39.031 tors. eta vs tors. theta energy: -56.573 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: 9 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -670.875076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.875076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.875076 (E_RNA) where: Base-Base interactions energy: -348.437 where: short stacking energy: -168.294 Base-Backbone interact. energy: 0.662 local terms energy: -242.099402 where: bonds (distance) C4'-P energy: -51.881 bonds (distance) P-C4' energy: -55.107 flat angles C4'-P-C4' energy: -54.305 flat angles P-C4'-P energy: -36.543 tors. eta vs tors. theta energy: -44.264 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: 6 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -727.293974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.293974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.093974 (E_RNA) where: Base-Base interactions energy: -404.533 where: short stacking energy: -197.529 Base-Backbone interact. energy: -1.627 local terms energy: -241.934421 where: bonds (distance) C4'-P energy: -45.653 bonds (distance) P-C4' energy: -56.566 flat angles C4'-P-C4' energy: -56.609 flat angles P-C4'-P energy: -36.284 tors. eta vs tors. theta energy: -46.822 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: 5, replica: 2 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -610.105880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.105880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.905880 (E_RNA) where: Base-Base interactions energy: -310.298 where: short stacking energy: -140.681 Base-Backbone interact. energy: -1.390 local terms energy: -228.217342 where: bonds (distance) C4'-P energy: -49.376 bonds (distance) P-C4' energy: -61.980 flat angles C4'-P-C4' energy: -47.145 flat angles P-C4'-P energy: -40.971 tors. eta vs tors. theta energy: -28.745 Dist. restrs. and SS energy: -70.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -680.573832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.573832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.373832 (E_RNA) where: Base-Base interactions energy: -351.604 where: short stacking energy: -160.917 Base-Backbone interact. energy: -1.162 local terms energy: -212.607259 where: bonds (distance) C4'-P energy: -47.879 bonds (distance) P-C4' energy: -50.931 flat angles C4'-P-C4' energy: -47.895 flat angles P-C4'-P energy: -27.065 tors. eta vs tors. theta energy: -38.837 Dist. restrs. and SS energy: -115.200 (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: 9 Temperature: 1.200000 Total energy: -425.335829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.335829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.935829 (E_RNA) where: Base-Base interactions energy: -225.140 where: short stacking energy: -119.184 Base-Backbone interact. energy: -1.397 local terms energy: -184.398275 where: bonds (distance) C4'-P energy: -43.549 bonds (distance) P-C4' energy: -59.007 flat angles C4'-P-C4' energy: -42.346 flat angles P-C4'-P energy: -29.599 tors. eta vs tors. theta energy: -9.898 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: 8, replica: 8 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -726.182307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.182307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.182307 (E_RNA) where: Base-Base interactions energy: -393.845 where: short stacking energy: -155.892 Base-Backbone interact. energy: -1.267 local terms energy: -205.069827 where: bonds (distance) C4'-P energy: -47.727 bonds (distance) P-C4' energy: -47.773 flat angles C4'-P-C4' energy: -49.961 flat angles P-C4'-P energy: -25.061 tors. eta vs tors. theta energy: -34.548 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: 5 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -452.392915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.392915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.992915 (E_RNA) where: Base-Base interactions energy: -189.325 where: short stacking energy: -84.640 Base-Backbone interact. energy: -1.360 local terms energy: -193.308037 where: bonds (distance) C4'-P energy: -53.558 bonds (distance) P-C4' energy: -52.811 flat angles C4'-P-C4' energy: -39.122 flat angles P-C4'-P energy: -35.769 tors. eta vs tors. theta energy: -12.049 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: 10 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -537.566736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.566736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.566736 (E_RNA) where: Base-Base interactions energy: -268.700 where: short stacking energy: -126.387 Base-Backbone interact. energy: 5.778 local terms energy: -175.645131 where: bonds (distance) C4'-P energy: -48.137 bonds (distance) P-C4' energy: -41.748 flat angles C4'-P-C4' energy: -36.177 flat angles P-C4'-P energy: -35.296 tors. eta vs tors. theta energy: -14.287 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -874.646803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.646803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.046803 (E_RNA) where: Base-Base interactions energy: -494.800 where: short stacking energy: -194.122 Base-Backbone interact. energy: 2.156 local terms energy: -261.402632 where: bonds (distance) C4'-P energy: -60.530 bonds (distance) P-C4' energy: -56.312 flat angles C4'-P-C4' energy: -57.668 flat angles P-C4'-P energy: -40.484 tors. eta vs tors. theta energy: -46.410 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -868.075568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.075568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.875568 (E_RNA) where: Base-Base interactions energy: -501.981 where: short stacking energy: -205.942 Base-Backbone interact. energy: -2.659 local terms energy: -266.235374 where: bonds (distance) C4'-P energy: -49.167 bonds (distance) P-C4' energy: -60.481 flat angles C4'-P-C4' energy: -66.903 flat angles P-C4'-P energy: -33.311 tors. eta vs tors. theta energy: -56.374 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: 6 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -793.037330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.037330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.837330 (E_RNA) where: Base-Base interactions energy: -447.932 where: short stacking energy: -211.134 Base-Backbone interact. energy: -3.842 local terms energy: -262.063090 where: bonds (distance) C4'-P energy: -41.858 bonds (distance) P-C4' energy: -60.418 flat angles C4'-P-C4' energy: -57.196 flat angles P-C4'-P energy: -43.404 tors. eta vs tors. theta energy: -59.187 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -682.901463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.901463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.501463 (E_RNA) where: Base-Base interactions energy: -354.930 where: short stacking energy: -160.191 Base-Backbone interact. energy: -2.487 local terms energy: -239.084549 where: bonds (distance) C4'-P energy: -51.721 bonds (distance) P-C4' energy: -59.029 flat angles C4'-P-C4' energy: -60.463 flat angles P-C4'-P energy: -31.503 tors. eta vs tors. theta energy: -36.370 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: 10 Temperature: 1.100000 Total energy: -704.322802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.322802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.522802 (E_RNA) where: Base-Base interactions energy: -381.016 where: short stacking energy: -163.571 Base-Backbone interact. energy: -1.553 local terms energy: -211.953651 where: bonds (distance) C4'-P energy: -46.992 bonds (distance) P-C4' energy: -40.972 flat angles C4'-P-C4' energy: -53.478 flat angles P-C4'-P energy: -34.938 tors. eta vs tors. theta energy: -35.573 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -576.996388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.996388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.596388 (E_RNA) where: Base-Base interactions energy: -288.523 where: short stacking energy: -126.658 Base-Backbone interact. energy: -0.852 local terms energy: -219.221677 where: bonds (distance) C4'-P energy: -49.573 bonds (distance) P-C4' energy: -56.237 flat angles C4'-P-C4' energy: -54.696 flat angles P-C4'-P energy: -31.038 tors. eta vs tors. theta energy: -27.678 Dist. restrs. and SS energy: -68.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -743.732272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.732272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.532272 (E_RNA) where: Base-Base interactions energy: -388.724 where: short stacking energy: -164.422 Base-Backbone interact. energy: -1.850 local terms energy: -219.958841 where: bonds (distance) C4'-P energy: -56.349 bonds (distance) P-C4' energy: -52.205 flat angles C4'-P-C4' energy: -41.194 flat angles P-C4'-P energy: -33.246 tors. eta vs tors. theta energy: -36.965 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: 8, replica: 1 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -477.310743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.310743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.910743 (E_RNA) where: Base-Base interactions energy: -227.031 where: short stacking energy: -111.574 Base-Backbone interact. energy: -1.388 local terms energy: -198.491872 where: bonds (distance) C4'-P energy: -48.816 bonds (distance) P-C4' energy: -51.140 flat angles C4'-P-C4' energy: -48.264 flat angles P-C4'-P energy: -28.677 tors. eta vs tors. theta energy: -21.596 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -615.154842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.154842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.554842 (E_RNA) where: Base-Base interactions energy: -312.822 where: short stacking energy: -144.233 Base-Backbone interact. energy: 1.003 local terms energy: -200.736161 where: bonds (distance) C4'-P energy: -41.331 bonds (distance) P-C4' energy: -39.760 flat angles C4'-P-C4' energy: -53.207 flat angles P-C4'-P energy: -37.728 tors. eta vs tors. theta energy: -28.710 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -512.595936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.595936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.395936 (E_RNA) where: Base-Base interactions energy: -249.302 where: short stacking energy: -99.297 Base-Backbone interact. energy: 0.147 local terms energy: -166.241446 where: bonds (distance) C4'-P energy: -45.823 bonds (distance) P-C4' energy: -51.614 flat angles C4'-P-C4' energy: -41.343 flat angles P-C4'-P energy: -22.809 tors. eta vs tors. theta energy: -4.652 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: 4 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -893.266913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.266913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.666913 (E_RNA) where: Base-Base interactions energy: -519.157 where: short stacking energy: -200.830 Base-Backbone interact. energy: -1.989 local terms energy: -242.520257 where: bonds (distance) C4'-P energy: -50.179 bonds (distance) P-C4' energy: -58.872 flat angles C4'-P-C4' energy: -42.562 flat angles P-C4'-P energy: -38.782 tors. eta vs tors. theta energy: -52.124 Dist. restrs. and SS energy: -129.600 (S_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: 11 Temperature: 0.950000 Total energy: -876.545361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.545361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.745361 (E_RNA) where: Base-Base interactions energy: -529.573 where: short stacking energy: -223.631 Base-Backbone interact. energy: -4.125 local terms energy: -242.047337 where: bonds (distance) C4'-P energy: -45.050 bonds (distance) P-C4' energy: -46.636 flat angles C4'-P-C4' energy: -56.470 flat angles P-C4'-P energy: -35.436 tors. eta vs tors. theta energy: -58.456 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: 6 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -801.604302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.604302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.204302 (E_RNA) where: Base-Base interactions energy: -446.574 where: short stacking energy: -205.144 Base-Backbone interact. energy: -2.028 local terms energy: -266.602325 where: bonds (distance) C4'-P energy: -49.937 bonds (distance) P-C4' energy: -56.071 flat angles C4'-P-C4' energy: -55.272 flat angles P-C4'-P energy: -46.067 tors. eta vs tors. theta energy: -59.254 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -756.107603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.107603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.307603 (E_RNA) where: Base-Base interactions energy: -406.925 where: short stacking energy: -180.603 Base-Backbone interact. energy: 3.504 local terms energy: -251.886913 where: bonds (distance) C4'-P energy: -49.728 bonds (distance) P-C4' energy: -61.028 flat angles C4'-P-C4' energy: -56.773 flat angles P-C4'-P energy: -38.134 tors. eta vs tors. theta energy: -46.223 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: 9 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -641.835076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.835076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.835076 (E_RNA) where: Base-Base interactions energy: -358.611 where: short stacking energy: -160.932 Base-Backbone interact. energy: 2.809 local terms energy: -196.033393 where: bonds (distance) C4'-P energy: -37.706 bonds (distance) P-C4' energy: -51.229 flat angles C4'-P-C4' energy: -53.784 flat angles P-C4'-P energy: -27.513 tors. eta vs tors. theta energy: -25.802 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -801.708805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.708805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.308805 (E_RNA) where: Base-Base interactions energy: -430.823 where: short stacking energy: -187.654 Base-Backbone interact. energy: -0.805 local terms energy: -238.680851 where: bonds (distance) C4'-P energy: -44.011 bonds (distance) P-C4' energy: -48.290 flat angles C4'-P-C4' energy: -49.876 flat angles P-C4'-P energy: -39.552 tors. eta vs tors. theta energy: -56.953 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -520.544546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.544546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.344546 (E_RNA) where: Base-Base interactions energy: -255.389 where: short stacking energy: -128.192 Base-Backbone interact. energy: -1.070 local terms energy: -202.884931 where: bonds (distance) C4'-P energy: -47.015 bonds (distance) P-C4' energy: -54.821 flat angles C4'-P-C4' energy: -53.879 flat angles P-C4'-P energy: -30.437 tors. eta vs tors. theta energy: -16.733 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: 10 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -725.802477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.802477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.802477 (E_RNA) where: Base-Base interactions energy: -379.592 where: short stacking energy: -161.986 Base-Backbone interact. energy: -1.970 local terms energy: -218.240345 where: bonds (distance) C4'-P energy: -54.591 bonds (distance) P-C4' energy: -48.156 flat angles C4'-P-C4' energy: -44.304 flat angles P-C4'-P energy: -29.266 tors. eta vs tors. theta energy: -41.923 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: 11 Temperature: 1.300000 Total energy: -448.092900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.092900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.692900 (E_RNA) where: Base-Base interactions energy: -194.146 where: short stacking energy: -89.682 Base-Backbone interact. energy: 1.212 local terms energy: -186.758267 where: bonds (distance) C4'-P energy: -55.871 bonds (distance) P-C4' energy: -55.876 flat angles C4'-P-C4' energy: -47.521 flat angles P-C4'-P energy: -15.985 tors. eta vs tors. theta energy: -11.506 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: 5 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -517.283727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.283727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.283727 (E_RNA) where: Base-Base interactions energy: -248.248 where: short stacking energy: -78.487 Base-Backbone interact. energy: 1.979 local terms energy: -163.014466 where: bonds (distance) C4'-P energy: -42.301 bonds (distance) P-C4' energy: -48.250 flat angles C4'-P-C4' energy: -39.457 flat angles P-C4'-P energy: -25.287 tors. eta vs tors. theta energy: -7.719 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -916.895784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.895784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.895784 (E_RNA) where: Base-Base interactions energy: -555.495 where: short stacking energy: -246.952 Base-Backbone interact. energy: -1.193 local terms energy: -261.208353 where: bonds (distance) C4'-P energy: -54.502 bonds (distance) P-C4' energy: -53.777 flat angles C4'-P-C4' energy: -56.197 flat angles P-C4'-P energy: -31.414 tors. eta vs tors. theta energy: -65.317 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: 2, replica: 4 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -857.824223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.824223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.224223 (E_RNA) where: Base-Base interactions energy: -476.761 where: short stacking energy: -190.341 Base-Backbone interact. energy: 0.757 local terms energy: -252.219433 where: bonds (distance) C4'-P energy: -59.197 bonds (distance) P-C4' energy: -62.923 flat angles C4'-P-C4' energy: -49.647 flat angles P-C4'-P energy: -35.496 tors. eta vs tors. theta energy: -44.956 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: 3, replica: 6 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -815.046030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.046030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.446030 (E_RNA) where: Base-Base interactions energy: -469.429 where: short stacking energy: -222.769 Base-Backbone interact. energy: -1.038 local terms energy: -259.979585 where: bonds (distance) C4'-P energy: -50.304 bonds (distance) P-C4' energy: -56.094 flat angles C4'-P-C4' energy: -56.205 flat angles P-C4'-P energy: -43.712 tors. eta vs tors. theta energy: -53.665 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -758.332477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.332477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.332477 (E_RNA) where: Base-Base interactions energy: -390.270 where: short stacking energy: -179.186 Base-Backbone interact. energy: -1.092 local terms energy: -258.971345 where: bonds (distance) C4'-P energy: -51.586 bonds (distance) P-C4' energy: -58.556 flat angles C4'-P-C4' energy: -57.537 flat angles P-C4'-P energy: -41.429 tors. eta vs tors. theta energy: -49.864 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -849.174022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.174022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.174022 (E_RNA) where: Base-Base interactions energy: -454.396 where: short stacking energy: -208.122 Base-Backbone interact. energy: -0.159 local terms energy: -259.618237 where: bonds (distance) C4'-P energy: -60.114 bonds (distance) P-C4' energy: -54.577 flat angles C4'-P-C4' energy: -50.747 flat angles P-C4'-P energy: -35.017 tors. eta vs tors. theta energy: -59.163 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: 6, replica: 9 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -630.763789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.763789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.963789 (E_RNA) where: Base-Base interactions energy: -309.951 where: short stacking energy: -137.918 Base-Backbone interact. energy: 1.819 local terms energy: -230.831778 where: bonds (distance) C4'-P energy: -53.381 bonds (distance) P-C4' energy: -62.750 flat angles C4'-P-C4' energy: -50.856 flat angles P-C4'-P energy: -33.603 tors. eta vs tors. theta energy: -30.242 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -767.552424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.552424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.152424 (E_RNA) where: Base-Base interactions energy: -409.692 where: short stacking energy: -183.479 Base-Backbone interact. energy: -0.821 local terms energy: -225.639412 where: bonds (distance) C4'-P energy: -50.012 bonds (distance) P-C4' energy: -43.570 flat angles C4'-P-C4' energy: -49.964 flat angles P-C4'-P energy: -36.090 tors. eta vs tors. theta energy: -46.003 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -517.798861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.798861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.598861 (E_RNA) where: Base-Base interactions energy: -271.887 where: short stacking energy: -127.929 Base-Backbone interact. energy: -3.280 local terms energy: -172.431643 where: bonds (distance) C4'-P energy: -39.344 bonds (distance) P-C4' energy: -46.727 flat angles C4'-P-C4' energy: -43.650 flat angles P-C4'-P energy: -24.159 tors. eta vs tors. theta energy: -18.553 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: 5 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -534.617020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.617020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.017020 (E_RNA) where: Base-Base interactions energy: -235.326 where: short stacking energy: -95.910 Base-Backbone interact. energy: 0.715 local terms energy: -215.405960 where: bonds (distance) C4'-P energy: -55.086 bonds (distance) P-C4' energy: -54.807 flat angles C4'-P-C4' energy: -53.999 flat angles P-C4'-P energy: -26.954 tors. eta vs tors. theta energy: -24.559 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -428.089146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.089146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.489146 (E_RNA) where: Base-Base interactions energy: -191.586 where: short stacking energy: -83.312 Base-Backbone interact. energy: -1.190 local terms energy: -168.713129 where: bonds (distance) C4'-P energy: -45.667 bonds (distance) P-C4' energy: -55.416 flat angles C4'-P-C4' energy: -41.044 flat angles P-C4'-P energy: -28.130 tors. eta vs tors. theta energy: 1.545 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: 7 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -941.484880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.484880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.484880 (E_RNA) where: Base-Base interactions energy: -570.750 where: short stacking energy: -237.627 Base-Backbone interact. energy: -2.088 local terms energy: -269.646616 where: bonds (distance) C4'-P energy: -53.670 bonds (distance) P-C4' energy: -55.258 flat angles C4'-P-C4' energy: -64.569 flat angles P-C4'-P energy: -29.893 tors. eta vs tors. theta energy: -66.257 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: 2, replica: 4 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -846.541865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.541865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.141865 (E_RNA) where: Base-Base interactions energy: -476.933 where: short stacking energy: -183.142 Base-Backbone interact. energy: 0.407 local terms energy: -238.615428 where: bonds (distance) C4'-P energy: -53.388 bonds (distance) P-C4' energy: -52.227 flat angles C4'-P-C4' energy: -53.375 flat angles P-C4'-P energy: -32.884 tors. eta vs tors. theta energy: -46.741 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: 3, replica: 6 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -842.062655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.062655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.862655 (E_RNA) where: Base-Base interactions energy: -499.427 where: short stacking energy: -212.754 Base-Backbone interact. energy: -1.166 local terms energy: -253.269871 where: bonds (distance) C4'-P energy: -51.017 bonds (distance) P-C4' energy: -53.342 flat angles C4'-P-C4' energy: -49.922 flat angles P-C4'-P energy: -45.254 tors. eta vs tors. theta energy: -53.735 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: 4, replica: 8 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -886.224773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.224773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.424773 (E_RNA) where: Base-Base interactions energy: -476.562 where: short stacking energy: -215.805 Base-Backbone interact. energy: 0.652 local terms energy: -273.514904 where: bonds (distance) C4'-P energy: -57.813 bonds (distance) P-C4' energy: -54.224 flat angles C4'-P-C4' energy: -56.948 flat angles P-C4'-P energy: -42.133 tors. eta vs tors. theta energy: -62.397 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: 5, replica: 3 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -758.956154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.956154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.556154 (E_RNA) where: Base-Base interactions energy: -403.747 where: short stacking energy: -185.279 Base-Backbone interact. energy: -0.252 local terms energy: -250.557367 where: bonds (distance) C4'-P energy: -55.543 bonds (distance) P-C4' energy: -54.931 flat angles C4'-P-C4' energy: -51.082 flat angles P-C4'-P energy: -38.251 tors. eta vs tors. theta energy: -50.750 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: 13 Temperature: 1.150000 Total energy: -802.144588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.144588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.944588 (E_RNA) where: Base-Base interactions energy: -429.331 where: short stacking energy: -183.094 Base-Backbone interact. energy: -0.425 local terms energy: -239.188345 where: bonds (distance) C4'-P energy: -44.967 bonds (distance) P-C4' energy: -51.023 flat angles C4'-P-C4' energy: -58.059 flat angles P-C4'-P energy: -31.731 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: 9 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -686.335608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.335608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.735608 (E_RNA) where: Base-Base interactions energy: -371.324 where: short stacking energy: -146.741 Base-Backbone interact. energy: -0.943 local terms energy: -211.468322 where: bonds (distance) C4'-P energy: -50.324 bonds (distance) P-C4' energy: -50.185 flat angles C4'-P-C4' energy: -50.217 flat angles P-C4'-P energy: -36.322 tors. eta vs tors. theta energy: -24.420 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -553.310524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.310524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.110524 (E_RNA) where: Base-Base interactions energy: -267.726 where: short stacking energy: -106.515 Base-Backbone interact. energy: 5.296 local terms energy: -193.679962 where: bonds (distance) C4'-P energy: -60.914 bonds (distance) P-C4' energy: -51.249 flat angles C4'-P-C4' energy: -42.772 flat angles P-C4'-P energy: -30.751 tors. eta vs tors. theta energy: -7.994 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: 2 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -513.273748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.273748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.273748 (E_RNA) where: Base-Base interactions energy: -273.544 where: short stacking energy: -112.957 Base-Backbone interact. energy: -1.464 local terms energy: -166.265739 where: bonds (distance) C4'-P energy: -38.240 bonds (distance) P-C4' energy: -43.669 flat angles C4'-P-C4' energy: -59.184 flat angles P-C4'-P energy: -14.108 tors. eta vs tors. theta energy: -11.065 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: 1 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -462.295646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.295646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.695646 (E_RNA) where: Base-Base interactions energy: -225.727 where: short stacking energy: -94.880 Base-Backbone interact. energy: -0.342 local terms energy: -160.626384 where: bonds (distance) C4'-P energy: -35.723 bonds (distance) P-C4' energy: -52.929 flat angles C4'-P-C4' energy: -31.540 flat angles P-C4'-P energy: -24.925 tors. eta vs tors. theta energy: -15.509 Dist. restrs. and SS energy: -75.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -933.817006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.817006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.017006 (E_RNA) where: Base-Base interactions energy: -571.040 where: short stacking energy: -229.642 Base-Backbone interact. energy: -0.114 local terms energy: -261.863420 where: bonds (distance) C4'-P energy: -56.974 bonds (distance) P-C4' energy: -54.673 flat angles C4'-P-C4' energy: -53.394 flat angles P-C4'-P energy: -39.693 tors. eta vs tors. theta energy: -57.129 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: 4 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -874.015281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.015281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.415281 (E_RNA) where: Base-Base interactions energy: -492.494 where: short stacking energy: -193.155 Base-Backbone interact. energy: -1.556 local terms energy: -250.365581 where: bonds (distance) C4'-P energy: -51.514 bonds (distance) P-C4' energy: -57.145 flat angles C4'-P-C4' energy: -61.694 flat angles P-C4'-P energy: -38.500 tors. eta vs tors. theta energy: -41.513 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -912.889568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.889568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.689568 (E_RNA) where: Base-Base interactions energy: -502.745 where: short stacking energy: -234.955 Base-Backbone interact. energy: 0.016 local terms energy: -276.960099 where: bonds (distance) C4'-P energy: -53.979 bonds (distance) P-C4' energy: -54.040 flat angles C4'-P-C4' energy: -60.141 flat angles P-C4'-P energy: -41.789 tors. eta vs tors. theta energy: -67.011 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: 6 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -821.051950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.051950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.451950 (E_RNA) where: Base-Base interactions energy: -492.832 where: short stacking energy: -228.921 Base-Backbone interact. energy: 2.518 local terms energy: -246.137672 where: bonds (distance) C4'-P energy: -45.518 bonds (distance) P-C4' energy: -49.284 flat angles C4'-P-C4' energy: -56.909 flat angles P-C4'-P energy: -34.613 tors. eta vs tors. theta energy: -59.814 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -844.980553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.980553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.180553 (E_RNA) where: Base-Base interactions energy: -451.603 where: short stacking energy: -215.583 Base-Backbone interact. energy: -0.327 local terms energy: -256.251313 where: bonds (distance) C4'-P energy: -54.481 bonds (distance) P-C4' energy: -57.187 flat angles C4'-P-C4' energy: -52.088 flat angles P-C4'-P energy: -29.601 tors. eta vs tors. theta energy: -62.894 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -732.249647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.249647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.249647 (E_RNA) where: Base-Base interactions energy: -404.082 where: short stacking energy: -168.062 Base-Backbone interact. energy: 0.715 local terms energy: -220.881889 where: bonds (distance) C4'-P energy: -56.624 bonds (distance) P-C4' energy: -51.886 flat angles C4'-P-C4' energy: -51.486 flat angles P-C4'-P energy: -30.526 tors. eta vs tors. theta energy: -30.359 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -598.724732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.724732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.124732 (E_RNA) where: Base-Base interactions energy: -302.950 where: short stacking energy: -139.450 Base-Backbone interact. energy: 0.858 local terms energy: -194.032183 where: bonds (distance) C4'-P energy: -50.724 bonds (distance) P-C4' energy: -39.097 flat angles C4'-P-C4' energy: -43.349 flat angles P-C4'-P energy: -28.986 tors. eta vs tors. theta energy: -31.875 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -602.952112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.952112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.952112 (E_RNA) where: Base-Base interactions energy: -310.413 where: short stacking energy: -127.395 Base-Backbone interact. energy: -1.985 local terms energy: -182.553626 where: bonds (distance) C4'-P energy: -39.096 bonds (distance) P-C4' energy: -48.496 flat angles C4'-P-C4' energy: -47.592 flat angles P-C4'-P energy: -24.484 tors. eta vs tors. theta energy: -22.885 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -548.995184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.995184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.595184 (E_RNA) where: Base-Base interactions energy: -270.747 where: short stacking energy: -112.515 Base-Backbone interact. energy: 3.999 local terms energy: -186.847113 where: bonds (distance) C4'-P energy: -46.400 bonds (distance) P-C4' energy: -50.436 flat angles C4'-P-C4' energy: -47.872 flat angles P-C4'-P energy: -27.068 tors. eta vs tors. theta energy: -15.071 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -508.118270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.118270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.718270 (E_RNA) where: Base-Base interactions energy: -267.721 where: short stacking energy: -119.640 Base-Backbone interact. energy: -0.517 local terms energy: -171.480373 where: bonds (distance) C4'-P energy: -49.673 bonds (distance) P-C4' energy: -50.321 flat angles C4'-P-C4' energy: -33.081 flat angles P-C4'-P energy: -26.272 tors. eta vs tors. theta energy: -12.134 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: 7 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -928.089236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.089236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.289236 (E_RNA) where: Base-Base interactions energy: -552.145 where: short stacking energy: -246.718 Base-Backbone interact. energy: -0.715 local terms energy: -274.429378 where: bonds (distance) C4'-P energy: -62.449 bonds (distance) P-C4' energy: -57.444 flat angles C4'-P-C4' energy: -54.371 flat angles P-C4'-P energy: -36.973 tors. eta vs tors. theta energy: -63.192 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: 8 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -947.804416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.804416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.804416 (E_RNA) where: Base-Base interactions energy: -511.740 where: short stacking energy: -256.664 Base-Backbone interact. energy: -2.996 local terms energy: -298.067627 where: bonds (distance) C4'-P energy: -53.880 bonds (distance) P-C4' energy: -58.151 flat angles C4'-P-C4' energy: -62.651 flat angles P-C4'-P energy: -47.627 tors. eta vs tors. theta energy: -75.758 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: 15 Temperature: 1.000000 Total energy: -886.476502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.476502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.076502 (E_RNA) where: Base-Base interactions energy: -507.412 where: short stacking energy: -186.095 Base-Backbone interact. energy: -1.306 local terms energy: -246.358308 where: bonds (distance) C4'-P energy: -55.476 bonds (distance) P-C4' energy: -54.742 flat angles C4'-P-C4' energy: -52.367 flat angles P-C4'-P energy: -35.425 tors. eta vs tors. theta energy: -48.348 Dist. restrs. and SS energy: -131.400 (S_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: -859.358888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.358888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.358888 (E_RNA) where: Base-Base interactions energy: -476.264 where: short stacking energy: -221.564 Base-Backbone interact. energy: -0.431 local terms energy: -247.663984 where: bonds (distance) C4'-P energy: -45.391 bonds (distance) P-C4' energy: -47.402 flat angles C4'-P-C4' energy: -55.748 flat angles P-C4'-P energy: -40.734 tors. eta vs tors. theta energy: -58.389 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: 6 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -750.896796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.896796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.696796 (E_RNA) where: Base-Base interactions energy: -418.820 where: short stacking energy: -198.168 Base-Backbone interact. energy: 3.182 local terms energy: -247.058523 where: bonds (distance) C4'-P energy: -47.660 bonds (distance) P-C4' energy: -57.824 flat angles C4'-P-C4' energy: -57.559 flat angles P-C4'-P energy: -34.288 tors. eta vs tors. theta energy: -49.728 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: 6, replica: 3 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -739.795304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.795304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.195304 (E_RNA) where: Base-Base interactions energy: -401.379 where: short stacking energy: -169.769 Base-Backbone interact. energy: -1.934 local terms energy: -224.882668 where: bonds (distance) C4'-P energy: -47.343 bonds (distance) P-C4' energy: -55.217 flat angles C4'-P-C4' energy: -53.116 flat angles P-C4'-P energy: -33.592 tors. eta vs tors. theta energy: -35.615 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -617.619867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.619867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.019867 (E_RNA) where: Base-Base interactions energy: -317.074 where: short stacking energy: -154.019 Base-Backbone interact. energy: -1.394 local terms energy: -214.551650 where: bonds (distance) C4'-P energy: -49.075 bonds (distance) P-C4' energy: -59.069 flat angles C4'-P-C4' energy: -46.654 flat angles P-C4'-P energy: -21.175 tors. eta vs tors. theta energy: -38.579 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -611.196665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.196665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.196665 (E_RNA) where: Base-Base interactions energy: -302.366 where: short stacking energy: -127.659 Base-Backbone interact. energy: -0.781 local terms energy: -200.049760 where: bonds (distance) C4'-P energy: -37.184 bonds (distance) P-C4' energy: -54.464 flat angles C4'-P-C4' energy: -49.439 flat angles P-C4'-P energy: -29.378 tors. eta vs tors. theta energy: -29.585 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -602.672167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.672167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.472167 (E_RNA) where: Base-Base interactions energy: -308.376 where: short stacking energy: -133.166 Base-Backbone interact. energy: -0.216 local terms energy: -196.880664 where: bonds (distance) C4'-P energy: -41.254 bonds (distance) P-C4' energy: -55.384 flat angles C4'-P-C4' energy: -47.023 flat angles P-C4'-P energy: -32.203 tors. eta vs tors. theta energy: -21.017 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: 2 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -503.244334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.244334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.644334 (E_RNA) where: Base-Base interactions energy: -251.250 where: short stacking energy: -115.122 Base-Backbone interact. energy: 2.167 local terms energy: -169.560439 where: bonds (distance) C4'-P energy: -39.355 bonds (distance) P-C4' energy: -53.922 flat angles C4'-P-C4' energy: -48.806 flat angles P-C4'-P energy: -14.568 tors. eta vs tors. theta energy: -12.910 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -966.032683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.032683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.032683 (E_RNA) where: Base-Base interactions energy: -529.117 where: short stacking energy: -230.799 Base-Backbone interact. energy: -1.148 local terms energy: -300.767022 where: bonds (distance) C4'-P energy: -61.119 bonds (distance) P-C4' energy: -60.626 flat angles C4'-P-C4' energy: -61.470 flat angles P-C4'-P energy: -43.246 tors. eta vs tors. theta energy: -74.305 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: 2, replica: 7 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -904.017140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.017140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.017140 (E_RNA) where: Base-Base interactions energy: -558.054 where: short stacking energy: -217.228 Base-Backbone interact. energy: -2.906 local terms energy: -244.057320 where: bonds (distance) C4'-P energy: -49.822 bonds (distance) P-C4' energy: -51.982 flat angles C4'-P-C4' energy: -52.753 flat angles P-C4'-P energy: -38.208 tors. eta vs tors. theta energy: -51.292 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: 4 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -879.842289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.842289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.242289 (E_RNA) where: Base-Base interactions energy: -510.986 where: short stacking energy: -209.220 Base-Backbone interact. energy: 0.064 local terms energy: -239.320443 where: bonds (distance) C4'-P energy: -49.558 bonds (distance) P-C4' energy: -47.690 flat angles C4'-P-C4' energy: -54.447 flat angles P-C4'-P energy: -36.861 tors. eta vs tors. theta energy: -50.764 Dist. restrs. and SS energy: -129.600 (S_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: -872.693169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.693169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.493169 (E_RNA) where: Base-Base interactions energy: -468.120 where: short stacking energy: -207.721 Base-Backbone interact. energy: 1.466 local terms energy: -272.838703 where: bonds (distance) C4'-P energy: -62.478 bonds (distance) P-C4' energy: -54.094 flat angles C4'-P-C4' energy: -59.731 flat angles P-C4'-P energy: -42.241 tors. eta vs tors. theta energy: -54.295 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: 5, replica: 3 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -766.395785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.395785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.795785 (E_RNA) where: Base-Base interactions energy: -412.335 where: short stacking energy: -185.346 Base-Backbone interact. energy: -1.023 local terms energy: -241.438006 where: bonds (distance) C4'-P energy: -54.867 bonds (distance) P-C4' energy: -52.845 flat angles C4'-P-C4' energy: -50.374 flat angles P-C4'-P energy: -32.832 tors. eta vs tors. theta energy: -50.520 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -746.300553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.300553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.900553 (E_RNA) where: Base-Base interactions energy: -436.264 where: short stacking energy: -184.912 Base-Backbone interact. energy: 2.395 local terms energy: -226.031091 where: bonds (distance) C4'-P energy: -51.550 bonds (distance) P-C4' energy: -44.181 flat angles C4'-P-C4' energy: -53.754 flat angles P-C4'-P energy: -31.923 tors. eta vs tors. theta energy: -44.623 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -635.628654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.628654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.828654 (E_RNA) where: Base-Base interactions energy: -327.152 where: short stacking energy: -151.178 Base-Backbone interact. energy: -0.509 local terms energy: -216.167419 where: bonds (distance) C4'-P energy: -45.860 bonds (distance) P-C4' energy: -52.029 flat angles C4'-P-C4' energy: -61.781 flat angles P-C4'-P energy: -29.591 tors. eta vs tors. theta energy: -26.906 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -627.022469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.022469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.222469 (E_RNA) where: Base-Base interactions energy: -335.297 where: short stacking energy: -129.652 Base-Backbone interact. energy: -0.683 local terms energy: -181.242146 where: bonds (distance) C4'-P energy: -49.088 bonds (distance) P-C4' energy: -44.800 flat angles C4'-P-C4' energy: -44.962 flat angles P-C4'-P energy: -16.144 tors. eta vs tors. theta energy: -26.248 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -596.762761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.762761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.762761 (E_RNA) where: Base-Base interactions energy: -287.405 where: short stacking energy: -124.223 Base-Backbone interact. energy: 0.060 local terms energy: -210.418103 where: bonds (distance) C4'-P energy: -52.965 bonds (distance) P-C4' energy: -41.256 flat angles C4'-P-C4' energy: -50.465 flat angles P-C4'-P energy: -33.299 tors. eta vs tors. theta energy: -32.435 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: 2 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -534.784780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.784780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.984780 (E_RNA) where: Base-Base interactions energy: -263.316 where: short stacking energy: -108.482 Base-Backbone interact. energy: -1.178 local terms energy: -187.490107 where: bonds (distance) C4'-P energy: -37.771 bonds (distance) P-C4' energy: -44.324 flat angles C4'-P-C4' energy: -50.411 flat angles P-C4'-P energy: -29.587 tors. eta vs tors. theta energy: -25.398 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -968.768668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.768668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.968668 (E_RNA) where: Base-Base interactions energy: -528.417 where: short stacking energy: -255.303 Base-Backbone interact. energy: -2.747 local terms energy: -300.804146 where: bonds (distance) C4'-P energy: -51.520 bonds (distance) P-C4' energy: -55.943 flat angles C4'-P-C4' energy: -62.417 flat angles P-C4'-P energy: -49.061 tors. eta vs tors. theta energy: -81.863 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: 2, replica: 4 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -914.861694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.861694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.861694 (E_RNA) where: Base-Base interactions energy: -527.863 where: short stacking energy: -223.204 Base-Backbone interact. energy: -1.306 local terms energy: -259.692332 where: bonds (distance) C4'-P energy: -51.356 bonds (distance) P-C4' energy: -59.629 flat angles C4'-P-C4' energy: -60.149 flat angles P-C4'-P energy: -32.939 tors. eta vs tors. theta energy: -55.620 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: 3, replica: 7 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -897.919820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.919820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.719820 (E_RNA) where: Base-Base interactions energy: -543.807 where: short stacking energy: -222.342 Base-Backbone interact. energy: -0.152 local terms energy: -256.761029 where: bonds (distance) C4'-P energy: -54.440 bonds (distance) P-C4' energy: -57.812 flat angles C4'-P-C4' energy: -56.434 flat angles P-C4'-P energy: -33.341 tors. eta vs tors. theta energy: -54.734 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: 17 Temperature: 1.050000 Total energy: -885.775380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.775380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.775380 (E_RNA) where: Base-Base interactions energy: -490.930 where: short stacking energy: -206.034 Base-Backbone interact. energy: 0.217 local terms energy: -260.062489 where: bonds (distance) C4'-P energy: -43.495 bonds (distance) P-C4' energy: -58.976 flat angles C4'-P-C4' energy: -61.448 flat angles P-C4'-P energy: -36.884 tors. eta vs tors. theta energy: -59.260 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -715.604562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.604562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.804562 (E_RNA) where: Base-Base interactions energy: -372.426 where: short stacking energy: -184.501 Base-Backbone interact. energy: 0.869 local terms energy: -234.247506 where: bonds (distance) C4'-P energy: -50.585 bonds (distance) P-C4' energy: -48.168 flat angles C4'-P-C4' energy: -57.247 flat angles P-C4'-P energy: -29.740 tors. eta vs tors. theta energy: -48.507 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -757.872393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.872393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.072393 (E_RNA) where: Base-Base interactions energy: -448.692 where: short stacking energy: -206.595 Base-Backbone interact. energy: -0.700 local terms energy: -225.680911 where: bonds (distance) C4'-P energy: -31.892 bonds (distance) P-C4' energy: -54.027 flat angles C4'-P-C4' energy: -52.038 flat angles P-C4'-P energy: -35.038 tors. eta vs tors. theta energy: -52.685 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -727.396795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.396795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.796795 (E_RNA) where: Base-Base interactions energy: -388.622 where: short stacking energy: -171.316 Base-Backbone interact. energy: 3.264 local terms energy: -230.438781 where: bonds (distance) C4'-P energy: -49.190 bonds (distance) P-C4' energy: -51.904 flat angles C4'-P-C4' energy: -45.617 flat angles P-C4'-P energy: -43.874 tors. eta vs tors. theta energy: -39.855 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -691.515407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.515407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.315407 (E_RNA) where: Base-Base interactions energy: -377.942 where: short stacking energy: -143.924 Base-Backbone interact. energy: -1.251 local terms energy: -188.123138 where: bonds (distance) C4'-P energy: -39.679 bonds (distance) P-C4' energy: -44.543 flat angles C4'-P-C4' energy: -56.919 flat angles P-C4'-P energy: -15.947 tors. eta vs tors. theta energy: -31.035 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: 17 Temperature: 1.300000 Total energy: -653.487276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.487276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.287276 (E_RNA) where: Base-Base interactions energy: -347.845 where: short stacking energy: -150.212 Base-Backbone interact. energy: 0.217 local terms energy: -208.659562 where: bonds (distance) C4'-P energy: -46.035 bonds (distance) P-C4' energy: -52.048 flat angles C4'-P-C4' energy: -46.881 flat angles P-C4'-P energy: -31.369 tors. eta vs tors. theta energy: -32.327 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: 2 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -589.634898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.634898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.234898 (E_RNA) where: Base-Base interactions energy: -319.939 where: short stacking energy: -151.096 Base-Backbone interact. energy: 0.734 local terms energy: -184.029745 where: bonds (distance) C4'-P energy: -39.588 bonds (distance) P-C4' energy: -44.558 flat angles C4'-P-C4' energy: -51.546 flat angles P-C4'-P energy: -25.348 tors. eta vs tors. theta energy: -22.989 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: 1, replica: 8 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -963.829136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.829136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.029136 (E_RNA) where: Base-Base interactions energy: -534.608 where: short stacking energy: -239.490 Base-Backbone interact. energy: -1.094 local terms energy: -291.327232 where: bonds (distance) C4'-P energy: -50.015 bonds (distance) P-C4' energy: -68.419 flat angles C4'-P-C4' energy: -65.589 flat angles P-C4'-P energy: -40.285 tors. eta vs tors. theta energy: -67.019 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: 2, replica: 4 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -931.364434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.364434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.764434 (E_RNA) where: Base-Base interactions energy: -560.526 where: short stacking energy: -214.881 Base-Backbone interact. energy: -0.048 local terms energy: -241.190112 where: bonds (distance) C4'-P energy: -49.898 bonds (distance) P-C4' energy: -59.096 flat angles C4'-P-C4' energy: -53.079 flat angles P-C4'-P energy: -31.045 tors. eta vs tors. theta energy: -48.072 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: 3, replica: 10 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -920.942347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.942347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.742347 (E_RNA) where: Base-Base interactions energy: -495.768 where: short stacking energy: -231.054 Base-Backbone interact. energy: -0.396 local terms energy: -291.578801 where: bonds (distance) C4'-P energy: -59.476 bonds (distance) P-C4' energy: -56.907 flat angles C4'-P-C4' energy: -65.268 flat angles P-C4'-P energy: -42.960 tors. eta vs tors. theta energy: -66.967 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: 4, replica: 7 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -881.430484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.430484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.030484 (E_RNA) where: Base-Base interactions energy: -527.080 where: short stacking energy: -229.445 Base-Backbone interact. energy: -4.493 local terms energy: -254.457727 where: bonds (distance) C4'-P energy: -42.220 bonds (distance) P-C4' energy: -59.770 flat angles C4'-P-C4' energy: -60.254 flat angles P-C4'-P energy: -37.599 tors. eta vs tors. theta energy: -54.614 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: 6 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -744.728971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.728971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.328971 (E_RNA) where: Base-Base interactions energy: -409.030 where: short stacking energy: -187.087 Base-Backbone interact. energy: 2.126 local terms energy: -251.425707 where: bonds (distance) C4'-P energy: -49.633 bonds (distance) P-C4' energy: -54.108 flat angles C4'-P-C4' energy: -57.124 flat angles P-C4'-P energy: -40.365 tors. eta vs tors. theta energy: -50.196 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -695.196150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.196150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.596150 (E_RNA) where: Base-Base interactions energy: -378.716 where: short stacking energy: -188.719 Base-Backbone interact. energy: -0.643 local terms energy: -204.236496 where: bonds (distance) C4'-P energy: -49.998 bonds (distance) P-C4' energy: -45.543 flat angles C4'-P-C4' energy: -53.551 flat angles P-C4'-P energy: -25.048 tors. eta vs tors. theta energy: -30.096 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: 9 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -727.845315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.845315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.845315 (E_RNA) where: Base-Base interactions energy: -395.518 where: short stacking energy: -175.362 Base-Backbone interact. energy: 0.654 local terms energy: -197.980981 where: bonds (distance) C4'-P energy: -36.911 bonds (distance) P-C4' energy: -48.079 flat angles C4'-P-C4' energy: -42.278 flat angles P-C4'-P energy: -32.221 tors. eta vs tors. theta energy: -38.493 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -741.004060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.004060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.204060 (E_RNA) where: Base-Base interactions energy: -405.727 where: short stacking energy: -168.064 Base-Backbone interact. energy: 0.449 local terms energy: -216.926051 where: bonds (distance) C4'-P energy: -55.134 bonds (distance) P-C4' energy: -52.910 flat angles C4'-P-C4' energy: -44.962 flat angles P-C4'-P energy: -31.967 tors. eta vs tors. theta energy: -31.953 Dist. restrs. and SS energy: -118.800 (S_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: 18 Temperature: 1.300000 Total energy: -589.791384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.791384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.991384 (E_RNA) where: Base-Base interactions energy: -289.603 where: short stacking energy: -138.325 Base-Backbone interact. energy: -0.070 local terms energy: -217.317674 where: bonds (distance) C4'-P energy: -51.897 bonds (distance) P-C4' energy: -43.829 flat angles C4'-P-C4' energy: -51.114 flat angles P-C4'-P energy: -33.369 tors. eta vs tors. theta energy: -37.109 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -645.896413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.896413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.696413 (E_RNA) where: Base-Base interactions energy: -329.063 where: short stacking energy: -148.973 Base-Backbone interact. energy: -1.184 local terms energy: -200.449754 where: bonds (distance) C4'-P energy: -44.563 bonds (distance) P-C4' energy: -49.993 flat angles C4'-P-C4' energy: -41.889 flat angles P-C4'-P energy: -25.057 tors. eta vs tors. theta energy: -38.948 Dist. restrs. and SS energy: -115.200 (S_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: 19 Temperature: 0.900000 Total energy: -985.408157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.408157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.408157 (E_RNA) where: Base-Base interactions energy: -551.819 where: short stacking energy: -247.672 Base-Backbone interact. energy: 1.379 local terms energy: -299.968547 where: bonds (distance) C4'-P energy: -60.619 bonds (distance) P-C4' energy: -62.338 flat angles C4'-P-C4' energy: -61.511 flat angles P-C4'-P energy: -41.811 tors. eta vs tors. theta energy: -73.688 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: 2, replica: 4 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -939.294213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.294213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.894213 (E_RNA) where: Base-Base interactions energy: -542.008 where: short stacking energy: -226.711 Base-Backbone interact. energy: -0.436 local terms energy: -265.449984 where: bonds (distance) C4'-P energy: -52.774 bonds (distance) P-C4' energy: -52.767 flat angles C4'-P-C4' energy: -58.896 flat angles P-C4'-P energy: -40.800 tors. eta vs tors. theta energy: -60.213 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: 3, replica: 10 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -935.357993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.357993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.357993 (E_RNA) where: Base-Base interactions energy: -525.426 where: short stacking energy: -251.605 Base-Backbone interact. energy: -0.421 local terms energy: -274.511557 where: bonds (distance) C4'-P energy: -54.191 bonds (distance) P-C4' energy: -51.591 flat angles C4'-P-C4' energy: -54.793 flat angles P-C4'-P energy: -37.894 tors. eta vs tors. theta energy: -76.042 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: 7 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -846.043388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.043388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.043388 (E_RNA) where: Base-Base interactions energy: -521.922 where: short stacking energy: -228.234 Base-Backbone interact. energy: -1.692 local terms energy: -223.429569 where: bonds (distance) C4'-P energy: -40.722 bonds (distance) P-C4' energy: -47.298 flat angles C4'-P-C4' energy: -50.656 flat angles P-C4'-P energy: -24.409 tors. eta vs tors. theta energy: -60.345 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: 6 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -777.129016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.129016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.729016 (E_RNA) where: Base-Base interactions energy: -428.387 where: short stacking energy: -196.227 Base-Backbone interact. energy: -0.148 local terms energy: -253.194541 where: bonds (distance) C4'-P energy: -52.384 bonds (distance) P-C4' energy: -51.336 flat angles C4'-P-C4' energy: -60.066 flat angles P-C4'-P energy: -33.947 tors. eta vs tors. theta energy: -55.462 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -786.996099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.996099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.996099 (E_RNA) where: Base-Base interactions energy: -430.477 where: short stacking energy: -186.147 Base-Backbone interact. energy: -1.334 local terms energy: -220.185486 where: bonds (distance) C4'-P energy: -45.586 bonds (distance) P-C4' energy: -53.834 flat angles C4'-P-C4' energy: -48.091 flat angles P-C4'-P energy: -28.322 tors. eta vs tors. theta energy: -44.352 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: 7, replica: 3 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -710.858043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.858043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.658043 (E_RNA) where: Base-Base interactions energy: -357.581 where: short stacking energy: -170.407 Base-Backbone interact. energy: -2.070 local terms energy: -245.006589 where: bonds (distance) C4'-P energy: -55.512 bonds (distance) P-C4' energy: -58.539 flat angles C4'-P-C4' energy: -55.548 flat angles P-C4'-P energy: -36.647 tors. eta vs tors. theta energy: -38.761 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -760.261588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.261588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.661588 (E_RNA) where: Base-Base interactions energy: -409.042 where: short stacking energy: -177.031 Base-Backbone interact. energy: -2.094 local terms energy: -228.525349 where: bonds (distance) C4'-P energy: -49.733 bonds (distance) P-C4' energy: -43.341 flat angles C4'-P-C4' energy: -56.140 flat angles P-C4'-P energy: -38.257 tors. eta vs tors. theta energy: -41.054 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -594.940783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.940783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.340783 (E_RNA) where: Base-Base interactions energy: -323.101 where: short stacking energy: -150.002 Base-Backbone interact. energy: 0.278 local terms energy: -187.517927 where: bonds (distance) C4'-P energy: -38.459 bonds (distance) P-C4' energy: -53.783 flat angles C4'-P-C4' energy: -32.371 flat angles P-C4'-P energy: -27.697 tors. eta vs tors. theta energy: -35.208 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -667.041546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.041546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.641546 (E_RNA) where: Base-Base interactions energy: -352.920 where: short stacking energy: -150.243 Base-Backbone interact. energy: -0.703 local terms energy: -200.018468 where: bonds (distance) C4'-P energy: -46.258 bonds (distance) P-C4' energy: -40.166 flat angles C4'-P-C4' energy: -46.470 flat angles P-C4'-P energy: -36.178 tors. eta vs tors. theta energy: -30.946 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -991.544282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.544282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.544282 (E_RNA) where: Base-Base interactions energy: -572.557 where: short stacking energy: -256.671 Base-Backbone interact. energy: -2.198 local terms energy: -281.788969 where: bonds (distance) C4'-P energy: -56.914 bonds (distance) P-C4' energy: -48.833 flat angles C4'-P-C4' energy: -60.171 flat angles P-C4'-P energy: -40.476 tors. eta vs tors. theta energy: -75.394 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: 2, replica: 4 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -946.777586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.777586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.177586 (E_RNA) where: Base-Base interactions energy: -545.603 where: short stacking energy: -217.662 Base-Backbone interact. energy: -1.758 local terms energy: -269.817045 where: bonds (distance) C4'-P energy: -43.216 bonds (distance) P-C4' energy: -63.943 flat angles C4'-P-C4' energy: -57.796 flat angles P-C4'-P energy: -46.856 tors. eta vs tors. theta energy: -58.006 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -939.062728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.062728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.262728 (E_RNA) where: Base-Base interactions energy: -527.351 where: short stacking energy: -232.027 Base-Backbone interact. energy: -0.682 local terms energy: -274.229178 where: bonds (distance) C4'-P energy: -57.018 bonds (distance) P-C4' energy: -52.027 flat angles C4'-P-C4' energy: -51.696 flat angles P-C4'-P energy: -41.464 tors. eta vs tors. theta energy: -72.024 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: 4, replica: 7 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -834.793894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.793894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.793894 (E_RNA) where: Base-Base interactions energy: -488.465 where: short stacking energy: -206.879 Base-Backbone interact. energy: -1.372 local terms energy: -245.957051 where: bonds (distance) C4'-P energy: -56.870 bonds (distance) P-C4' energy: -54.189 flat angles C4'-P-C4' energy: -54.462 flat angles P-C4'-P energy: -25.534 tors. eta vs tors. theta energy: -54.901 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: 20 Temperature: 1.100000 Total energy: -777.899312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.899312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.499312 (E_RNA) where: Base-Base interactions energy: -402.894 where: short stacking energy: -173.257 Base-Backbone interact. energy: 0.228 local terms energy: -243.833084 where: bonds (distance) C4'-P energy: -54.483 bonds (distance) P-C4' energy: -59.648 flat angles C4'-P-C4' energy: -59.111 flat angles P-C4'-P energy: -28.931 tors. eta vs tors. theta energy: -41.660 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: 6, replica: 6 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -787.724259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.724259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.724259 (E_RNA) where: Base-Base interactions energy: -443.545 where: short stacking energy: -188.035 Base-Backbone interact. energy: -2.229 local terms energy: -242.950197 where: bonds (distance) C4'-P energy: -47.934 bonds (distance) P-C4' energy: -52.137 flat angles C4'-P-C4' energy: -56.534 flat angles P-C4'-P energy: -33.291 tors. eta vs tors. theta energy: -53.054 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: 5 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -771.666006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.666006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.266006 (E_RNA) where: Base-Base interactions energy: -420.830 where: short stacking energy: -188.191 Base-Backbone interact. energy: 2.088 local terms energy: -230.524712 where: bonds (distance) C4'-P energy: -45.443 bonds (distance) P-C4' energy: -50.659 flat angles C4'-P-C4' energy: -55.042 flat angles P-C4'-P energy: -32.796 tors. eta vs tors. theta energy: -46.584 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -682.472747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.472747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.472747 (E_RNA) where: Base-Base interactions energy: -336.667 where: short stacking energy: -150.198 Base-Backbone interact. energy: -0.368 local terms energy: -228.437919 where: bonds (distance) C4'-P energy: -49.554 bonds (distance) P-C4' energy: -56.585 flat angles C4'-P-C4' energy: -60.631 flat angles P-C4'-P energy: -27.337 tors. eta vs tors. theta energy: -34.329 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -717.512227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.512227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.912227 (E_RNA) where: Base-Base interactions energy: -378.476 where: short stacking energy: -154.385 Base-Backbone interact. energy: -1.703 local terms energy: -207.733342 where: bonds (distance) C4'-P energy: -52.586 bonds (distance) P-C4' energy: -45.662 flat angles C4'-P-C4' energy: -45.077 flat angles P-C4'-P energy: -36.439 tors. eta vs tors. theta energy: -27.970 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -597.600980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.600980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.600980 (E_RNA) where: Base-Base interactions energy: -306.809 where: short stacking energy: -135.028 Base-Backbone interact. energy: -0.354 local terms energy: -200.437598 where: bonds (distance) C4'-P energy: -43.770 bonds (distance) P-C4' energy: -42.869 flat angles C4'-P-C4' energy: -50.467 flat angles P-C4'-P energy: -28.007 tors. eta vs tors. theta energy: -35.325 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -977.205007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.205007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.405007 (E_RNA) where: Base-Base interactions energy: -540.104 where: short stacking energy: -241.494 Base-Backbone interact. energy: 0.146 local terms energy: -300.447269 where: bonds (distance) C4'-P energy: -61.717 bonds (distance) P-C4' energy: -59.586 flat angles C4'-P-C4' energy: -59.188 flat angles P-C4'-P energy: -41.756 tors. eta vs tors. theta energy: -78.201 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: 10 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -971.999996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.999996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.999996 (E_RNA) where: Base-Base interactions energy: -564.764 where: short stacking energy: -242.094 Base-Backbone interact. energy: -2.373 local terms energy: -269.863072 where: bonds (distance) C4'-P energy: -57.537 bonds (distance) P-C4' energy: -45.022 flat angles C4'-P-C4' energy: -59.295 flat angles P-C4'-P energy: -43.539 tors. eta vs tors. theta energy: -64.469 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: 3, replica: 4 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -936.837332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.837332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.037332 (E_RNA) where: Base-Base interactions energy: -533.868 where: short stacking energy: -223.545 Base-Backbone interact. energy: -1.261 local terms energy: -273.908140 where: bonds (distance) C4'-P energy: -54.181 bonds (distance) P-C4' energy: -62.421 flat angles C4'-P-C4' energy: -65.040 flat angles P-C4'-P energy: -39.957 tors. eta vs tors. theta energy: -52.309 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: 7 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -855.839573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.839573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.039573 (E_RNA) where: Base-Base interactions energy: -512.358 where: short stacking energy: -230.068 Base-Backbone interact. energy: 0.068 local terms energy: -242.750185 where: bonds (distance) C4'-P energy: -42.253 bonds (distance) P-C4' energy: -56.460 flat angles C4'-P-C4' energy: -52.417 flat angles P-C4'-P energy: -35.892 tors. eta vs tors. theta energy: -55.729 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: 9 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -829.054243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.054243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.854243 (E_RNA) where: Base-Base interactions energy: -444.080 where: short stacking energy: -192.843 Base-Backbone interact. energy: -1.433 local terms energy: -250.340403 where: bonds (distance) C4'-P energy: -55.301 bonds (distance) P-C4' energy: -42.764 flat angles C4'-P-C4' energy: -58.011 flat angles P-C4'-P energy: -40.200 tors. eta vs tors. theta energy: -54.065 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: 6, replica: 6 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -799.843634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.843634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.843634 (E_RNA) where: Base-Base interactions energy: -460.273 where: short stacking energy: -206.653 Base-Backbone interact. energy: -1.000 local terms energy: -239.570695 where: bonds (distance) C4'-P energy: -49.374 bonds (distance) P-C4' energy: -45.244 flat angles C4'-P-C4' energy: -58.050 flat angles P-C4'-P energy: -36.088 tors. eta vs tors. theta energy: -50.814 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: 5 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -783.764043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.764043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.164043 (E_RNA) where: Base-Base interactions energy: -442.295 where: short stacking energy: -193.137 Base-Backbone interact. energy: -2.570 local terms energy: -218.298551 where: bonds (distance) C4'-P energy: -44.362 bonds (distance) P-C4' energy: -57.519 flat angles C4'-P-C4' energy: -36.619 flat angles P-C4'-P energy: -29.685 tors. eta vs tors. theta energy: -50.114 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -756.241275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.241275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.041275 (E_RNA) where: Base-Base interactions energy: -400.106 where: short stacking energy: -171.519 Base-Backbone interact. energy: -2.119 local terms energy: -220.816072 where: bonds (distance) C4'-P energy: -48.032 bonds (distance) P-C4' energy: -48.011 flat angles C4'-P-C4' energy: -45.975 flat angles P-C4'-P energy: -33.025 tors. eta vs tors. theta energy: -45.773 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: 9, replica: 3 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -729.420851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.420851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.620851 (E_RNA) where: Base-Base interactions energy: -382.654 where: short stacking energy: -149.632 Base-Backbone interact. energy: 2.736 local terms energy: -212.702673 where: bonds (distance) C4'-P energy: -38.819 bonds (distance) P-C4' energy: -51.617 flat angles C4'-P-C4' energy: -50.863 flat angles P-C4'-P energy: -30.785 tors. eta vs tors. theta energy: -40.618 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: 10, replica: 2 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -576.410196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.410196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.010196 (E_RNA) where: Base-Base interactions energy: -313.029 where: short stacking energy: -137.220 Base-Backbone interact. energy: -1.608 local terms energy: -175.372939 where: bonds (distance) C4'-P energy: -43.442 bonds (distance) P-C4' energy: -45.447 flat angles C4'-P-C4' energy: -43.130 flat angles P-C4'-P energy: -19.128 tors. eta vs tors. theta energy: -24.226 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: 1, replica: 8 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -991.415797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.415797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.415797 (E_RNA) where: Base-Base interactions energy: -573.820 where: short stacking energy: -248.892 Base-Backbone interact. energy: -1.626 local terms energy: -280.969544 where: bonds (distance) C4'-P energy: -54.135 bonds (distance) P-C4' energy: -57.066 flat angles C4'-P-C4' energy: -62.845 flat angles P-C4'-P energy: -36.572 tors. eta vs tors. theta energy: -70.351 Dist. restrs. and SS energy: -135.000 (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: 22 Temperature: 0.950000 Total energy: -964.877087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.877087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.077087 (E_RNA) where: Base-Base interactions energy: -534.854 where: short stacking energy: -239.040 Base-Backbone interact. energy: -0.260 local terms energy: -292.963113 where: bonds (distance) C4'-P energy: -51.550 bonds (distance) P-C4' energy: -63.152 flat angles C4'-P-C4' energy: -61.515 flat angles P-C4'-P energy: -36.748 tors. eta vs tors. theta energy: -79.998 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: 3, replica: 4 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -924.331179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.331179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.131179 (E_RNA) where: Base-Base interactions energy: -534.714 where: short stacking energy: -213.085 Base-Backbone interact. energy: -2.517 local terms energy: -253.900749 where: bonds (distance) C4'-P energy: -54.851 bonds (distance) P-C4' energy: -57.794 flat angles C4'-P-C4' energy: -60.460 flat angles P-C4'-P energy: -26.842 tors. eta vs tors. theta energy: -53.954 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: 4, replica: 7 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -852.036981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.036981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.036981 (E_RNA) where: Base-Base interactions energy: -493.488 where: short stacking energy: -195.497 Base-Backbone interact. energy: -3.556 local terms energy: -255.993369 where: bonds (distance) C4'-P energy: -56.700 bonds (distance) P-C4' energy: -55.071 flat angles C4'-P-C4' energy: -50.096 flat angles P-C4'-P energy: -32.170 tors. eta vs tors. theta energy: -61.956 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: 22 Temperature: 1.100000 Total energy: -800.099703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.099703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.899703 (E_RNA) where: Base-Base interactions energy: -433.888 where: short stacking energy: -189.140 Base-Backbone interact. energy: -0.575 local terms energy: -232.437343 where: bonds (distance) C4'-P energy: -52.329 bonds (distance) P-C4' energy: -52.938 flat angles C4'-P-C4' energy: -52.835 flat angles P-C4'-P energy: -34.757 tors. eta vs tors. theta energy: -39.579 Dist. restrs. and SS energy: -133.200 (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: 22 Temperature: 1.150000 Total energy: -773.164303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.164303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.964303 (E_RNA) where: Base-Base interactions energy: -440.012 where: short stacking energy: -191.253 Base-Backbone interact. energy: -0.109 local terms energy: -235.843940 where: bonds (distance) C4'-P energy: -48.369 bonds (distance) P-C4' energy: -51.349 flat angles C4'-P-C4' energy: -56.878 flat angles P-C4'-P energy: -27.798 tors. eta vs tors. theta energy: -51.451 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: 1 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -768.505834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.505834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.305834 (E_RNA) where: Base-Base interactions energy: -431.391 where: short stacking energy: -181.177 Base-Backbone interact. energy: 3.220 local terms energy: -216.134580 where: bonds (distance) C4'-P energy: -47.334 bonds (distance) P-C4' energy: -57.147 flat angles C4'-P-C4' energy: -39.682 flat angles P-C4'-P energy: -29.414 tors. eta vs tors. theta energy: -42.558 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: 5 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -733.288239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.288239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.288239 (E_RNA) where: Base-Base interactions energy: -396.167 where: short stacking energy: -167.374 Base-Backbone interact. energy: -0.259 local terms energy: -219.861961 where: bonds (distance) C4'-P energy: -46.056 bonds (distance) P-C4' energy: -42.195 flat angles C4'-P-C4' energy: -60.684 flat angles P-C4'-P energy: -28.632 tors. eta vs tors. theta energy: -42.295 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -761.879803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.879803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.679803 (E_RNA) where: Base-Base interactions energy: -409.323 where: short stacking energy: -167.655 Base-Backbone interact. energy: 2.985 local terms energy: -222.341716 where: bonds (distance) C4'-P energy: -48.736 bonds (distance) P-C4' energy: -49.040 flat angles C4'-P-C4' energy: -39.558 flat angles P-C4'-P energy: -37.841 tors. eta vs tors. theta energy: -47.167 Dist. restrs. and SS energy: -133.200 (S_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: -588.439445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.439445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.639445 (E_RNA) where: Base-Base interactions energy: -306.828 where: short stacking energy: -137.522 Base-Backbone interact. energy: -0.623 local terms energy: -189.187971 where: bonds (distance) C4'-P energy: -46.746 bonds (distance) P-C4' energy: -30.273 flat angles C4'-P-C4' energy: -55.806 flat angles P-C4'-P energy: -26.136 tors. eta vs tors. theta energy: -30.227 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: 8 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -965.483104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.483104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.483104 (E_RNA) where: Base-Base interactions energy: -544.047 where: short stacking energy: -253.407 Base-Backbone interact. energy: -2.600 local terms energy: -283.836025 where: bonds (distance) C4'-P energy: -57.183 bonds (distance) P-C4' energy: -60.420 flat angles C4'-P-C4' energy: -54.072 flat angles P-C4'-P energy: -42.781 tors. eta vs tors. theta energy: -69.380 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: 2, replica: 10 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -966.390970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.390970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.390970 (E_RNA) where: Base-Base interactions energy: -564.368 where: short stacking energy: -243.663 Base-Backbone interact. energy: -0.566 local terms energy: -266.457301 where: bonds (distance) C4'-P energy: -48.871 bonds (distance) P-C4' energy: -53.256 flat angles C4'-P-C4' energy: -54.377 flat angles P-C4'-P energy: -39.185 tors. eta vs tors. theta energy: -70.769 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: 3, replica: 4 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -930.744019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.744019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.544019 (E_RNA) where: Base-Base interactions energy: -531.548 where: short stacking energy: -200.248 Base-Backbone interact. energy: -2.730 local terms energy: -263.265943 where: bonds (distance) C4'-P energy: -48.945 bonds (distance) P-C4' energy: -60.813 flat angles C4'-P-C4' energy: -62.413 flat angles P-C4'-P energy: -40.626 tors. eta vs tors. theta energy: -50.468 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: 4, replica: 7 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -871.446782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.446782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.246782 (E_RNA) where: Base-Base interactions energy: -517.956 where: short stacking energy: -228.893 Base-Backbone interact. energy: -1.803 local terms energy: -254.487082 where: bonds (distance) C4'-P energy: -60.561 bonds (distance) P-C4' energy: -55.298 flat angles C4'-P-C4' energy: -57.571 flat angles P-C4'-P energy: -30.801 tors. eta vs tors. theta energy: -50.256 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: 5, replica: 9 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -839.447708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.447708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.647708 (E_RNA) where: Base-Base interactions energy: -453.336 where: short stacking energy: -208.594 Base-Backbone interact. energy: 0.739 local terms energy: -250.050419 where: bonds (distance) C4'-P energy: -47.819 bonds (distance) P-C4' energy: -51.636 flat angles C4'-P-C4' energy: -57.976 flat angles P-C4'-P energy: -35.114 tors. eta vs tors. theta energy: -57.506 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -832.103173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.103173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.903173 (E_RNA) where: Base-Base interactions energy: -447.916 where: short stacking energy: -201.042 Base-Backbone interact. energy: -0.224 local terms energy: -250.762683 where: bonds (distance) C4'-P energy: -57.674 bonds (distance) P-C4' energy: -42.197 flat angles C4'-P-C4' energy: -57.319 flat angles P-C4'-P energy: -35.720 tors. eta vs tors. theta energy: -57.852 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: 7, replica: 6 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -732.733302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.733302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.933302 (E_RNA) where: Base-Base interactions energy: -393.596 where: short stacking energy: -180.926 Base-Backbone interact. energy: -2.459 local terms energy: -235.878232 where: bonds (distance) C4'-P energy: -46.548 bonds (distance) P-C4' energy: -50.566 flat angles C4'-P-C4' energy: -52.900 flat angles P-C4'-P energy: -40.023 tors. eta vs tors. theta energy: -45.842 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: 8, replica: 3 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -770.367242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.367242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.167242 (E_RNA) where: Base-Base interactions energy: -425.673 where: short stacking energy: -157.141 Base-Backbone interact. energy: 0.106 local terms energy: -211.600485 where: bonds (distance) C4'-P energy: -52.876 bonds (distance) P-C4' energy: -32.765 flat angles C4'-P-C4' energy: -48.777 flat angles P-C4'-P energy: -36.675 tors. eta vs tors. theta energy: -40.508 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -735.823631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.823631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.823631 (E_RNA) where: Base-Base interactions energy: -379.343 where: short stacking energy: -169.265 Base-Backbone interact. energy: 3.804 local terms energy: -234.284943 where: bonds (distance) C4'-P energy: -57.613 bonds (distance) P-C4' energy: -59.628 flat angles C4'-P-C4' energy: -51.221 flat angles P-C4'-P energy: -22.428 tors. eta vs tors. theta energy: -43.394 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: 2 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -602.983370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.983370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.583370 (E_RNA) where: Base-Base interactions energy: -308.899 where: short stacking energy: -139.304 Base-Backbone interact. energy: 2.041 local terms energy: -200.724771 where: bonds (distance) C4'-P energy: -49.028 bonds (distance) P-C4' energy: -43.001 flat angles C4'-P-C4' energy: -46.948 flat angles P-C4'-P energy: -24.745 tors. eta vs tors. theta energy: -37.003 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -982.860117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.860117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.060117 (E_RNA) where: Base-Base interactions energy: -558.928 where: short stacking energy: -253.219 Base-Backbone interact. energy: -0.831 local terms energy: -286.301228 where: bonds (distance) C4'-P energy: -48.734 bonds (distance) P-C4' energy: -51.804 flat angles C4'-P-C4' energy: -68.617 flat angles P-C4'-P energy: -39.746 tors. eta vs tors. theta energy: -77.400 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: 2, replica: 10 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -952.607022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.607022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.807022 (E_RNA) where: Base-Base interactions energy: -536.333 where: short stacking energy: -254.081 Base-Backbone interact. energy: -0.357 local terms energy: -279.117124 where: bonds (distance) C4'-P energy: -44.174 bonds (distance) P-C4' energy: -57.140 flat angles C4'-P-C4' energy: -63.402 flat angles P-C4'-P energy: -43.201 tors. eta vs tors. theta energy: -71.199 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: 3, replica: 4 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -882.868347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.868347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.468347 (E_RNA) where: Base-Base interactions energy: -511.426 where: short stacking energy: -201.038 Base-Backbone interact. energy: -2.147 local terms energy: -237.894624 where: bonds (distance) C4'-P energy: -49.261 bonds (distance) P-C4' energy: -50.309 flat angles C4'-P-C4' energy: -58.686 flat angles P-C4'-P energy: -35.345 tors. eta vs tors. theta energy: -44.293 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: 4, replica: 7 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -858.052695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.052695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.252695 (E_RNA) where: Base-Base interactions energy: -517.940 where: short stacking energy: -221.220 Base-Backbone interact. energy: 0.586 local terms energy: -248.899119 where: bonds (distance) C4'-P energy: -49.965 bonds (distance) P-C4' energy: -53.463 flat angles C4'-P-C4' energy: -54.834 flat angles P-C4'-P energy: -25.627 tors. eta vs tors. theta energy: -65.011 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: 24 Temperature: 1.100000 Total energy: -840.078102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.078102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.278102 (E_RNA) where: Base-Base interactions energy: -450.415 where: short stacking energy: -201.252 Base-Backbone interact. energy: -0.867 local terms energy: -251.995463 where: bonds (distance) C4'-P energy: -49.641 bonds (distance) P-C4' energy: -50.277 flat angles C4'-P-C4' energy: -55.295 flat angles P-C4'-P energy: -38.979 tors. eta vs tors. theta energy: -57.803 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: 6, replica: 1 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -845.877353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.877353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.877353 (E_RNA) where: Base-Base interactions energy: -455.577 where: short stacking energy: -209.369 Base-Backbone interact. energy: -0.066 local terms energy: -255.234491 where: bonds (distance) C4'-P energy: -46.270 bonds (distance) P-C4' energy: -55.208 flat angles C4'-P-C4' energy: -57.541 flat angles P-C4'-P energy: -33.969 tors. eta vs tors. theta energy: -62.246 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -811.715646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.715646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.715646 (E_RNA) where: Base-Base interactions energy: -441.759 where: short stacking energy: -203.548 Base-Backbone interact. energy: -2.054 local terms energy: -232.901935 where: bonds (distance) C4'-P energy: -51.781 bonds (distance) P-C4' energy: -37.970 flat angles C4'-P-C4' energy: -46.755 flat angles P-C4'-P energy: -34.791 tors. eta vs tors. theta energy: -61.604 Dist. restrs. and SS energy: -135.000 (S_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: 24 Temperature: 1.250000 Total energy: -715.398672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.398672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.598672 (E_RNA) where: Base-Base interactions energy: -398.485 where: short stacking energy: -160.687 Base-Backbone interact. energy: 4.498 local terms energy: -220.610911 where: bonds (distance) C4'-P energy: -50.214 bonds (distance) P-C4' energy: -44.301 flat angles C4'-P-C4' energy: -50.534 flat angles P-C4'-P energy: -35.819 tors. eta vs tors. theta energy: -39.743 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -766.196728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.196728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.996728 (E_RNA) where: Base-Base interactions energy: -434.542 where: short stacking energy: -168.580 Base-Backbone interact. energy: -3.195 local terms energy: -204.259204 where: bonds (distance) C4'-P energy: -50.320 bonds (distance) P-C4' energy: -42.372 flat angles C4'-P-C4' energy: -50.423 flat angles P-C4'-P energy: -27.775 tors. eta vs tors. theta energy: -33.369 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: 2 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -624.016355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.016355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.216355 (E_RNA) where: Base-Base interactions energy: -336.980 where: short stacking energy: -150.454 Base-Backbone interact. energy: -1.194 local terms energy: -194.041962 where: bonds (distance) C4'-P energy: -37.162 bonds (distance) P-C4' energy: -42.078 flat angles C4'-P-C4' energy: -48.396 flat angles P-C4'-P energy: -33.443 tors. eta vs tors. theta energy: -32.963 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: 8 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -998.315690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.315690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.315690 (E_RNA) where: Base-Base interactions energy: -562.108 where: short stacking energy: -238.659 Base-Backbone interact. energy: -3.543 local terms energy: -297.665287 where: bonds (distance) C4'-P energy: -67.390 bonds (distance) P-C4' energy: -60.992 flat angles C4'-P-C4' energy: -60.215 flat angles P-C4'-P energy: -39.193 tors. eta vs tors. theta energy: -69.876 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: 2, replica: 10 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -948.730706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.730706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.930706 (E_RNA) where: Base-Base interactions energy: -516.892 where: short stacking energy: -234.486 Base-Backbone interact. energy: -0.852 local terms energy: -294.186798 where: bonds (distance) C4'-P energy: -55.432 bonds (distance) P-C4' energy: -59.930 flat angles C4'-P-C4' energy: -67.662 flat angles P-C4'-P energy: -41.893 tors. eta vs tors. theta energy: -69.271 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: 3, replica: 4 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -910.052867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.052867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.052867 (E_RNA) where: Base-Base interactions energy: -516.167 where: short stacking energy: -205.591 Base-Backbone interact. energy: 0.602 local terms energy: -259.487732 where: bonds (distance) C4'-P energy: -57.327 bonds (distance) P-C4' energy: -54.254 flat angles C4'-P-C4' energy: -58.546 flat angles P-C4'-P energy: -35.291 tors. eta vs tors. theta energy: -54.069 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: 4, replica: 9 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -884.297850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.297850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.297850 (E_RNA) where: Base-Base interactions energy: -477.753 where: short stacking energy: -226.447 Base-Backbone interact. energy: -0.511 local terms energy: -271.033918 where: bonds (distance) C4'-P energy: -60.787 bonds (distance) P-C4' energy: -45.396 flat angles C4'-P-C4' energy: -54.080 flat angles P-C4'-P energy: -42.114 tors. eta vs tors. theta energy: -68.658 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: 7 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -818.711093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.711093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.111093 (E_RNA) where: Base-Base interactions energy: -479.870 where: short stacking energy: -194.627 Base-Backbone interact. energy: -3.406 local terms energy: -241.835553 where: bonds (distance) C4'-P energy: -49.196 bonds (distance) P-C4' energy: -46.587 flat angles C4'-P-C4' energy: -54.200 flat angles P-C4'-P energy: -43.554 tors. eta vs tors. theta energy: -48.298 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -842.082959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.082959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.082959 (E_RNA) where: Base-Base interactions energy: -453.643 where: short stacking energy: -206.358 Base-Backbone interact. energy: 0.955 local terms energy: -254.394550 where: bonds (distance) C4'-P energy: -45.846 bonds (distance) P-C4' energy: -59.999 flat angles C4'-P-C4' energy: -63.376 flat angles P-C4'-P energy: -30.912 tors. eta vs tors. theta energy: -54.262 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -826.023073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.023073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.223073 (E_RNA) where: Base-Base interactions energy: -469.788 where: short stacking energy: -199.840 Base-Backbone interact. energy: 2.014 local terms energy: -221.449119 where: bonds (distance) C4'-P energy: -36.569 bonds (distance) P-C4' energy: -50.613 flat angles C4'-P-C4' energy: -44.232 flat angles P-C4'-P energy: -28.205 tors. eta vs tors. theta energy: -61.830 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: 8, replica: 5 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -751.761803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.761803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.561803 (E_RNA) where: Base-Base interactions energy: -414.126 where: short stacking energy: -169.019 Base-Backbone interact. energy: -2.000 local terms energy: -211.436076 where: bonds (distance) C4'-P energy: -46.463 bonds (distance) P-C4' energy: -45.110 flat angles C4'-P-C4' energy: -52.055 flat angles P-C4'-P energy: -26.488 tors. eta vs tors. theta energy: -41.320 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: 6 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -699.502423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.502423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.302423 (E_RNA) where: Base-Base interactions energy: -392.139 where: short stacking energy: -161.192 Base-Backbone interact. energy: 1.634 local terms energy: -211.797232 where: bonds (distance) C4'-P energy: -40.575 bonds (distance) P-C4' energy: -46.521 flat angles C4'-P-C4' energy: -52.295 flat angles P-C4'-P energy: -27.588 tors. eta vs tors. theta energy: -44.817 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: 2 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -632.201602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.201602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.801602 (E_RNA) where: Base-Base interactions energy: -326.374 where: short stacking energy: -150.026 Base-Backbone interact. energy: -0.317 local terms energy: -210.110906 where: bonds (distance) C4'-P energy: -43.540 bonds (distance) P-C4' energy: -52.805 flat angles C4'-P-C4' energy: -45.101 flat angles P-C4'-P energy: -30.513 tors. eta vs tors. theta energy: -38.151 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -968.501928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.501928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.501928 (E_RNA) where: Base-Base interactions energy: -538.241 where: short stacking energy: -259.877 Base-Backbone interact. energy: 0.893 local terms energy: -296.153617 where: bonds (distance) C4'-P energy: -60.934 bonds (distance) P-C4' energy: -58.565 flat angles C4'-P-C4' energy: -60.973 flat angles P-C4'-P energy: -41.133 tors. eta vs tors. theta energy: -74.549 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: 2, replica: 8 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -961.863904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.863904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.263904 (E_RNA) where: Base-Base interactions energy: -544.073 where: short stacking energy: -241.502 Base-Backbone interact. energy: -4.162 local terms energy: -284.029469 where: bonds (distance) C4'-P energy: -54.051 bonds (distance) P-C4' energy: -57.825 flat angles C4'-P-C4' energy: -66.377 flat angles P-C4'-P energy: -43.106 tors. eta vs tors. theta energy: -62.671 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -948.025516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.025516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.025516 (E_RNA) where: Base-Base interactions energy: -527.671 where: short stacking energy: -227.689 Base-Backbone interact. energy: -1.070 local terms energy: -284.284230 where: bonds (distance) C4'-P energy: -58.621 bonds (distance) P-C4' energy: -61.609 flat angles C4'-P-C4' energy: -60.270 flat angles P-C4'-P energy: -38.896 tors. eta vs tors. theta energy: -64.888 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: 4, replica: 4 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -923.313939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.313939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.313939 (E_RNA) where: Base-Base interactions energy: -534.997 where: short stacking energy: -217.985 Base-Backbone interact. energy: -2.719 local terms energy: -250.597967 where: bonds (distance) C4'-P energy: -45.958 bonds (distance) P-C4' energy: -53.489 flat angles C4'-P-C4' energy: -57.546 flat angles P-C4'-P energy: -32.760 tors. eta vs tors. theta energy: -60.845 Dist. restrs. and SS energy: -135.000 (S_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: 26 Temperature: 1.100000 Total energy: -903.864770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.864770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.864770 (E_RNA) where: Base-Base interactions energy: -517.970 where: short stacking energy: -215.296 Base-Backbone interact. energy: -0.249 local terms energy: -250.645493 where: bonds (distance) C4'-P energy: -46.809 bonds (distance) P-C4' energy: -54.104 flat angles C4'-P-C4' energy: -58.104 flat angles P-C4'-P energy: -27.256 tors. eta vs tors. theta energy: -64.373 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: 7 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -778.649064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.649064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.849064 (E_RNA) where: Base-Base interactions energy: -442.143 where: short stacking energy: -200.598 Base-Backbone interact. energy: -0.387 local terms energy: -235.318941 where: bonds (distance) C4'-P energy: -49.893 bonds (distance) P-C4' energy: -52.524 flat angles C4'-P-C4' energy: -51.620 flat angles P-C4'-P energy: -33.652 tors. eta vs tors. theta energy: -47.630 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -842.949563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.949563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.149563 (E_RNA) where: Base-Base interactions energy: -460.179 where: short stacking energy: -188.906 Base-Backbone interact. energy: -1.407 local terms energy: -244.563531 where: bonds (distance) C4'-P energy: -42.529 bonds (distance) P-C4' energy: -53.407 flat angles C4'-P-C4' energy: -49.595 flat angles P-C4'-P energy: -41.662 tors. eta vs tors. theta energy: -57.371 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -750.748326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.748326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.548326 (E_RNA) where: Base-Base interactions energy: -394.611 where: short stacking energy: -158.139 Base-Backbone interact. energy: 0.623 local terms energy: -232.560731 where: bonds (distance) C4'-P energy: -48.172 bonds (distance) P-C4' energy: -59.175 flat angles C4'-P-C4' energy: -48.984 flat angles P-C4'-P energy: -33.017 tors. eta vs tors. theta energy: -43.213 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: 6 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -672.587698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.587698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.387698 (E_RNA) where: Base-Base interactions energy: -362.853 where: short stacking energy: -160.497 Base-Backbone interact. energy: 0.516 local terms energy: -213.050839 where: bonds (distance) C4'-P energy: -37.684 bonds (distance) P-C4' energy: -57.762 flat angles C4'-P-C4' energy: -54.523 flat angles P-C4'-P energy: -28.910 tors. eta vs tors. theta energy: -34.172 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: 2 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -598.381101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.381101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.781101 (E_RNA) where: Base-Base interactions energy: -304.536 where: short stacking energy: -125.960 Base-Backbone interact. energy: 1.984 local terms energy: -193.229863 where: bonds (distance) C4'-P energy: -40.995 bonds (distance) P-C4' energy: -53.478 flat angles C4'-P-C4' energy: -40.412 flat angles P-C4'-P energy: -34.669 tors. eta vs tors. theta energy: -23.676 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -979.983192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.983192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.183192 (E_RNA) where: Base-Base interactions energy: -545.965 where: short stacking energy: -254.990 Base-Backbone interact. energy: -0.565 local terms energy: -296.654000 where: bonds (distance) C4'-P energy: -55.787 bonds (distance) P-C4' energy: -56.632 flat angles C4'-P-C4' energy: -62.652 flat angles P-C4'-P energy: -41.279 tors. eta vs tors. theta energy: -80.304 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: 27 Temperature: 0.950000 Total energy: -961.024514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.024514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.024514 (E_RNA) where: Base-Base interactions energy: -555.417 where: short stacking energy: -245.127 Base-Backbone interact. energy: 0.067 local terms energy: -270.674267 where: bonds (distance) C4'-P energy: -52.973 bonds (distance) P-C4' energy: -53.618 flat angles C4'-P-C4' energy: -62.088 flat angles P-C4'-P energy: -39.259 tors. eta vs tors. theta energy: -62.736 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: 3, replica: 9 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -932.479021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.479021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.079021 (E_RNA) where: Base-Base interactions energy: -536.926 where: short stacking energy: -236.064 Base-Backbone interact. energy: -0.056 local terms energy: -264.097200 where: bonds (distance) C4'-P energy: -56.595 bonds (distance) P-C4' energy: -57.163 flat angles C4'-P-C4' energy: -57.300 flat angles P-C4'-P energy: -31.287 tors. eta vs tors. theta energy: -61.751 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -951.284361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.284361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.484361 (E_RNA) where: Base-Base interactions energy: -553.947 where: short stacking energy: -224.583 Base-Backbone interact. energy: 1.564 local terms energy: -262.101193 where: bonds (distance) C4'-P energy: -58.412 bonds (distance) P-C4' energy: -50.774 flat angles C4'-P-C4' energy: -54.333 flat angles P-C4'-P energy: -36.550 tors. eta vs tors. theta energy: -62.032 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: 5, replica: 1 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -906.721158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.721158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.521158 (E_RNA) where: Base-Base interactions energy: -512.219 where: short stacking energy: -210.260 Base-Backbone interact. energy: -1.101 local terms energy: -260.201229 where: bonds (distance) C4'-P energy: -44.960 bonds (distance) P-C4' energy: -50.204 flat angles C4'-P-C4' energy: -63.383 flat angles P-C4'-P energy: -34.866 tors. eta vs tors. theta energy: -66.788 Dist. restrs. and SS energy: -133.200 (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: 27 Temperature: 1.150000 Total energy: -848.253793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.253793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.053793 (E_RNA) where: Base-Base interactions energy: -458.102 where: short stacking energy: -192.167 Base-Backbone interact. energy: 0.739 local terms energy: -257.690913 where: bonds (distance) C4'-P energy: -53.842 bonds (distance) P-C4' energy: -50.232 flat angles C4'-P-C4' energy: -61.622 flat angles P-C4'-P energy: -31.055 tors. eta vs tors. theta energy: -60.940 Dist. restrs. and SS energy: -133.200 (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: 27 Temperature: 1.200000 Total energy: -754.711598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.711598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.711598 (E_RNA) where: Base-Base interactions energy: -443.649 where: short stacking energy: -181.212 Base-Backbone interact. energy: 3.364 local terms energy: -215.427089 where: bonds (distance) C4'-P energy: -46.790 bonds (distance) P-C4' energy: -55.077 flat angles C4'-P-C4' energy: -49.091 flat angles P-C4'-P energy: -23.599 tors. eta vs tors. theta energy: -40.870 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -777.799440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.799440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.799440 (E_RNA) where: Base-Base interactions energy: -432.213 where: short stacking energy: -177.172 Base-Backbone interact. energy: 0.445 local terms energy: -220.032011 where: bonds (distance) C4'-P energy: -48.790 bonds (distance) P-C4' energy: -45.844 flat angles C4'-P-C4' energy: -46.872 flat angles P-C4'-P energy: -39.579 tors. eta vs tors. theta energy: -38.946 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: 27 Temperature: 1.300000 Total energy: -675.317657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.317657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.117657 (E_RNA) where: Base-Base interactions energy: -357.361 where: short stacking energy: -164.689 Base-Backbone interact. energy: -0.495 local terms energy: -220.261397 where: bonds (distance) C4'-P energy: -42.678 bonds (distance) P-C4' energy: -42.739 flat angles C4'-P-C4' energy: -54.807 flat angles P-C4'-P energy: -36.910 tors. eta vs tors. theta energy: -43.128 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: 2 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -577.673950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.673950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.673950 (E_RNA) where: Base-Base interactions energy: -287.309 where: short stacking energy: -119.322 Base-Backbone interact. energy: -1.018 local terms energy: -199.347485 where: bonds (distance) C4'-P energy: -44.302 bonds (distance) P-C4' energy: -50.370 flat angles C4'-P-C4' energy: -51.969 flat angles P-C4'-P energy: -32.651 tors. eta vs tors. theta energy: -20.055 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -1001.476436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.476436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.676436 (E_RNA) where: Base-Base interactions energy: -559.076 where: short stacking energy: -251.807 Base-Backbone interact. energy: -1.544 local terms energy: -304.056207 where: bonds (distance) C4'-P energy: -64.602 bonds (distance) P-C4' energy: -62.570 flat angles C4'-P-C4' energy: -57.816 flat angles P-C4'-P energy: -44.244 tors. eta vs tors. theta energy: -74.824 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: 2, replica: 8 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -963.910962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.910962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.910962 (E_RNA) where: Base-Base interactions energy: -547.510 where: short stacking energy: -246.327 Base-Backbone interact. energy: -1.447 local terms energy: -279.953841 where: bonds (distance) C4'-P energy: -50.424 bonds (distance) P-C4' energy: -62.389 flat angles C4'-P-C4' energy: -61.536 flat angles P-C4'-P energy: -37.152 tors. eta vs tors. theta energy: -68.452 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: 3, replica: 9 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -956.216020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.216020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.416020 (E_RNA) where: Base-Base interactions energy: -536.913 where: short stacking energy: -250.159 Base-Backbone interact. energy: -1.076 local terms energy: -281.426522 where: bonds (distance) C4'-P energy: -55.232 bonds (distance) P-C4' energy: -55.452 flat angles C4'-P-C4' energy: -56.374 flat angles P-C4'-P energy: -37.450 tors. eta vs tors. theta energy: -76.919 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: 4, replica: 4 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -973.893543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.893543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.093543 (E_RNA) where: Base-Base interactions energy: -583.105 where: short stacking energy: -234.741 Base-Backbone interact. energy: -1.267 local terms energy: -252.720787 where: bonds (distance) C4'-P energy: -43.661 bonds (distance) P-C4' energy: -49.472 flat angles C4'-P-C4' energy: -55.016 flat angles P-C4'-P energy: -35.981 tors. eta vs tors. theta energy: -68.592 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: 1 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -907.112920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.112920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.312920 (E_RNA) where: Base-Base interactions energy: -511.350 where: short stacking energy: -212.230 Base-Backbone interact. energy: -0.998 local terms energy: -257.965225 where: bonds (distance) C4'-P energy: -41.802 bonds (distance) P-C4' energy: -53.482 flat angles C4'-P-C4' energy: -59.794 flat angles P-C4'-P energy: -42.881 tors. eta vs tors. theta energy: -60.007 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: 6, replica: 3 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -867.868621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.868621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.268621 (E_RNA) where: Base-Base interactions energy: -479.093 where: short stacking energy: -212.819 Base-Backbone interact. energy: -1.069 local terms energy: -258.107043 where: bonds (distance) C4'-P energy: -51.161 bonds (distance) P-C4' energy: -45.935 flat angles C4'-P-C4' energy: -59.092 flat angles P-C4'-P energy: -38.860 tors. eta vs tors. theta energy: -63.059 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -760.948012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.948012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.348012 (E_RNA) where: Base-Base interactions energy: -399.347 where: short stacking energy: -181.075 Base-Backbone interact. energy: 0.540 local terms energy: -232.541313 where: bonds (distance) C4'-P energy: -56.569 bonds (distance) P-C4' energy: -51.252 flat angles C4'-P-C4' energy: -48.224 flat angles P-C4'-P energy: -25.921 tors. eta vs tors. theta energy: -50.576 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -708.496740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.496740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.496740 (E_RNA) where: Base-Base interactions energy: -378.643 where: short stacking energy: -153.578 Base-Backbone interact. energy: -1.361 local terms energy: -229.492686 where: bonds (distance) C4'-P energy: -57.406 bonds (distance) P-C4' energy: -50.612 flat angles C4'-P-C4' energy: -58.446 flat angles P-C4'-P energy: -26.985 tors. eta vs tors. theta energy: -36.045 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -697.877150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.877150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.277150 (E_RNA) where: Base-Base interactions energy: -377.615 where: short stacking energy: -178.954 Base-Backbone interact. energy: 0.594 local terms energy: -209.256636 where: bonds (distance) C4'-P energy: -42.162 bonds (distance) P-C4' energy: -44.818 flat angles C4'-P-C4' energy: -52.327 flat angles P-C4'-P energy: -25.725 tors. eta vs tors. theta energy: -44.224 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -585.664965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.664965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.864965 (E_RNA) where: Base-Base interactions energy: -289.913 where: short stacking energy: -105.137 Base-Backbone interact. energy: 2.107 local terms energy: -206.058713 where: bonds (distance) C4'-P energy: -50.976 bonds (distance) P-C4' energy: -48.274 flat angles C4'-P-C4' energy: -44.111 flat angles P-C4'-P energy: -44.354 tors. eta vs tors. theta energy: -18.345 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -989.062953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.062953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.062953 (E_RNA) where: Base-Base interactions energy: -577.893 where: short stacking energy: -244.374 Base-Backbone interact. energy: -0.997 local terms energy: -275.172594 where: bonds (distance) C4'-P energy: -63.974 bonds (distance) P-C4' energy: -46.071 flat angles C4'-P-C4' energy: -53.128 flat angles P-C4'-P energy: -39.031 tors. eta vs tors. theta energy: -72.969 Dist. restrs. and SS energy: -135.000 (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: 29 Temperature: 0.950000 Total energy: -984.506735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.506735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.706735 (E_RNA) where: Base-Base interactions energy: -570.328 where: short stacking energy: -264.862 Base-Backbone interact. energy: 5.539 local terms energy: -282.917308 where: bonds (distance) C4'-P energy: -47.661 bonds (distance) P-C4' energy: -61.498 flat angles C4'-P-C4' energy: -62.694 flat angles P-C4'-P energy: -37.773 tors. eta vs tors. theta energy: -73.292 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: 8 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -922.497632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.497632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.697632 (E_RNA) where: Base-Base interactions energy: -529.495 where: short stacking energy: -239.616 Base-Backbone interact. energy: -0.255 local terms energy: -255.947065 where: bonds (distance) C4'-P energy: -42.134 bonds (distance) P-C4' energy: -46.530 flat angles C4'-P-C4' energy: -64.316 flat angles P-C4'-P energy: -35.303 tors. eta vs tors. theta energy: -67.663 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -970.402116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.402116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.202116 (E_RNA) where: Base-Base interactions energy: -559.903 where: short stacking energy: -243.543 Base-Backbone interact. energy: 2.153 local terms energy: -279.452115 where: bonds (distance) C4'-P energy: -57.423 bonds (distance) P-C4' energy: -59.669 flat angles C4'-P-C4' energy: -53.218 flat angles P-C4'-P energy: -40.275 tors. eta vs tors. theta energy: -68.867 Dist. restrs. and SS energy: -133.200 (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: 29 Temperature: 1.100000 Total energy: -902.638957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.638957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.638957 (E_RNA) where: Base-Base interactions energy: -509.981 where: short stacking energy: -236.461 Base-Backbone interact. energy: -0.802 local terms energy: -256.855913 where: bonds (distance) C4'-P energy: -50.428 bonds (distance) P-C4' energy: -44.209 flat angles C4'-P-C4' energy: -57.327 flat angles P-C4'-P energy: -39.710 tors. eta vs tors. theta energy: -65.182 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: 3 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -844.157817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.157817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.957817 (E_RNA) where: Base-Base interactions energy: -468.428 where: short stacking energy: -207.576 Base-Backbone interact. energy: -0.660 local terms energy: -241.869682 where: bonds (distance) C4'-P energy: -47.793 bonds (distance) P-C4' energy: -44.042 flat angles C4'-P-C4' energy: -60.021 flat angles P-C4'-P energy: -35.270 tors. eta vs tors. theta energy: -54.744 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -786.006987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.006987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.406987 (E_RNA) where: Base-Base interactions energy: -418.088 where: short stacking energy: -179.555 Base-Backbone interact. energy: 0.375 local terms energy: -238.694073 where: bonds (distance) C4'-P energy: -42.915 bonds (distance) P-C4' energy: -62.690 flat angles C4'-P-C4' energy: -55.418 flat angles P-C4'-P energy: -34.486 tors. eta vs tors. theta energy: -43.184 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -703.222583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.222583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.022583 (E_RNA) where: Base-Base interactions energy: -377.664 where: short stacking energy: -156.847 Base-Backbone interact. energy: -1.106 local terms energy: -209.252904 where: bonds (distance) C4'-P energy: -53.727 bonds (distance) P-C4' energy: -47.394 flat angles C4'-P-C4' energy: -53.152 flat angles P-C4'-P energy: -22.921 tors. eta vs tors. theta energy: -32.058 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -686.401887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.401887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.801887 (E_RNA) where: Base-Base interactions energy: -394.812 where: short stacking energy: -167.365 Base-Backbone interact. energy: -0.948 local terms energy: -188.041759 where: bonds (distance) C4'-P energy: -34.572 bonds (distance) P-C4' energy: -47.319 flat angles C4'-P-C4' energy: -48.442 flat angles P-C4'-P energy: -21.841 tors. eta vs tors. theta energy: -35.868 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -599.157418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.157418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.357418 (E_RNA) where: Base-Base interactions energy: -321.747 where: short stacking energy: -140.249 Base-Backbone interact. energy: -0.868 local terms energy: -184.742386 where: bonds (distance) C4'-P energy: -52.879 bonds (distance) P-C4' energy: -41.430 flat angles C4'-P-C4' energy: -49.066 flat angles P-C4'-P energy: -16.965 tors. eta vs tors. theta energy: -24.403 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -1006.042935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.042935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.242935 (E_RNA) where: Base-Base interactions energy: -581.723 where: short stacking energy: -241.879 Base-Backbone interact. energy: 0.556 local terms energy: -288.075620 where: bonds (distance) C4'-P energy: -61.697 bonds (distance) P-C4' energy: -58.375 flat angles C4'-P-C4' energy: -60.024 flat angles P-C4'-P energy: -37.878 tors. eta vs tors. theta energy: -70.103 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: 9 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -978.865739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.865739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.265739 (E_RNA) where: Base-Base interactions energy: -563.205 where: short stacking energy: -259.109 Base-Backbone interact. energy: -1.692 local terms energy: -284.369099 where: bonds (distance) C4'-P energy: -51.871 bonds (distance) P-C4' energy: -55.222 flat angles C4'-P-C4' energy: -62.700 flat angles P-C4'-P energy: -39.358 tors. eta vs tors. theta energy: -75.219 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: 3, replica: 4 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -981.150376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.150376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.150376 (E_RNA) where: Base-Base interactions energy: -577.452 where: short stacking energy: -238.855 Base-Backbone interact. energy: -2.452 local terms energy: -266.246664 where: bonds (distance) C4'-P energy: -56.215 bonds (distance) P-C4' energy: -50.449 flat angles C4'-P-C4' energy: -57.253 flat angles P-C4'-P energy: -34.188 tors. eta vs tors. theta energy: -68.142 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. 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: -892.784963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.784963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.584963 (E_RNA) where: Base-Base interactions energy: -492.112 where: short stacking energy: -237.441 Base-Backbone interact. energy: 0.319 local terms energy: -267.791711 where: bonds (distance) C4'-P energy: -49.493 bonds (distance) P-C4' energy: -51.558 flat angles C4'-P-C4' energy: -57.846 flat angles P-C4'-P energy: -39.919 tors. eta vs tors. theta energy: -68.975 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: 5, replica: 1 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -908.631354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.631354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.831354 (E_RNA) where: Base-Base interactions energy: -504.572 where: short stacking energy: -252.675 Base-Backbone interact. energy: -0.544 local terms energy: -266.714970 where: bonds (distance) C4'-P energy: -52.439 bonds (distance) P-C4' energy: -58.620 flat angles C4'-P-C4' energy: -47.463 flat angles P-C4'-P energy: -34.497 tors. eta vs tors. theta energy: -73.695 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -852.147029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.147029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.147029 (E_RNA) where: Base-Base interactions energy: -471.863 where: short stacking energy: -216.939 Base-Backbone interact. energy: 0.232 local terms energy: -245.515912 where: bonds (distance) C4'-P energy: -39.857 bonds (distance) P-C4' energy: -55.484 flat angles C4'-P-C4' energy: -50.795 flat angles P-C4'-P energy: -37.249 tors. eta vs tors. theta energy: -62.132 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: 7, replica: 5 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -761.599097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.599097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.799097 (E_RNA) where: Base-Base interactions energy: -418.777 where: short stacking energy: -182.905 Base-Backbone interact. energy: -0.785 local terms energy: -214.237214 where: bonds (distance) C4'-P energy: -48.966 bonds (distance) P-C4' energy: -42.305 flat angles C4'-P-C4' energy: -46.388 flat angles P-C4'-P energy: -33.207 tors. eta vs tors. theta energy: -43.372 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: 30 Temperature: 1.250000 Total energy: -746.649963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.649963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.649963 (E_RNA) where: Base-Base interactions energy: -393.659 where: short stacking energy: -176.366 Base-Backbone interact. energy: -1.275 local terms energy: -234.715337 where: bonds (distance) C4'-P energy: -45.337 bonds (distance) P-C4' energy: -45.599 flat angles C4'-P-C4' energy: -52.647 flat angles P-C4'-P energy: -35.940 tors. eta vs tors. theta energy: -55.193 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -695.242976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.242976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.042976 (E_RNA) where: Base-Base interactions energy: -390.250 where: short stacking energy: -179.955 Base-Backbone interact. energy: 0.524 local terms energy: -208.316467 where: bonds (distance) C4'-P energy: -48.256 bonds (distance) P-C4' energy: -41.068 flat angles C4'-P-C4' energy: -42.808 flat angles P-C4'-P energy: -36.575 tors. eta vs tors. theta energy: -39.609 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: 2 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -586.666852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.666852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.666852 (E_RNA) where: Base-Base interactions energy: -294.467 where: short stacking energy: -114.268 Base-Backbone interact. energy: -0.513 local terms energy: -201.686308 where: bonds (distance) C4'-P energy: -47.386 bonds (distance) P-C4' energy: -54.062 flat angles C4'-P-C4' energy: -60.483 flat angles P-C4'-P energy: -21.358 tors. eta vs tors. theta energy: -18.397 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -983.651145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.651145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.651145 (E_RNA) where: Base-Base interactions energy: -566.905 where: short stacking energy: -264.126 Base-Backbone interact. energy: 0.427 local terms energy: -282.173181 where: bonds (distance) C4'-P energy: -49.827 bonds (distance) P-C4' energy: -46.872 flat angles C4'-P-C4' energy: -64.512 flat angles P-C4'-P energy: -48.162 tors. eta vs tors. theta energy: -72.801 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: 2, replica: 4 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -1010.694071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.694071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.294071 (E_RNA) where: Base-Base interactions energy: -583.623 where: short stacking energy: -245.369 Base-Backbone interact. energy: -1.852 local terms energy: -293.818466 where: bonds (distance) C4'-P energy: -59.094 bonds (distance) P-C4' energy: -63.375 flat angles C4'-P-C4' energy: -61.191 flat angles P-C4'-P energy: -44.254 tors. eta vs tors. theta energy: -65.905 Dist. restrs. and SS energy: -131.400 (S_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: 31 Temperature: 1.000000 Total energy: -941.113960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.113960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.913960 (E_RNA) where: Base-Base interactions energy: -523.349 where: short stacking energy: -236.277 Base-Backbone interact. energy: -1.322 local terms energy: -283.242584 where: bonds (distance) C4'-P energy: -62.515 bonds (distance) P-C4' energy: -48.922 flat angles C4'-P-C4' energy: -59.902 flat angles P-C4'-P energy: -37.528 tors. eta vs tors. theta energy: -74.375 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: 4, replica: 1 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -897.600782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.600782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.400782 (E_RNA) where: Base-Base interactions energy: -490.788 where: short stacking energy: -228.113 Base-Backbone interact. energy: -0.911 local terms energy: -272.702198 where: bonds (distance) C4'-P energy: -60.446 bonds (distance) P-C4' energy: -53.137 flat angles C4'-P-C4' energy: -59.700 flat angles P-C4'-P energy: -38.726 tors. eta vs tors. theta energy: -60.693 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: 5, replica: 8 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -877.960723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.960723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.960723 (E_RNA) where: Base-Base interactions energy: -502.402 where: short stacking energy: -216.808 Base-Backbone interact. energy: 0.617 local terms energy: -241.176127 where: bonds (distance) C4'-P energy: -40.696 bonds (distance) P-C4' energy: -48.653 flat angles C4'-P-C4' energy: -57.089 flat angles P-C4'-P energy: -36.587 tors. eta vs tors. theta energy: -58.151 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -833.225381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.225381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.425381 (E_RNA) where: Base-Base interactions energy: -478.558 where: short stacking energy: -209.858 Base-Backbone interact. energy: -0.959 local terms energy: -216.908076 where: bonds (distance) C4'-P energy: -43.388 bonds (distance) P-C4' energy: -55.582 flat angles C4'-P-C4' energy: -51.351 flat angles P-C4'-P energy: -13.772 tors. eta vs tors. theta energy: -52.816 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -798.465971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.465971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.265971 (E_RNA) where: Base-Base interactions energy: -440.000 where: short stacking energy: -183.190 Base-Backbone interact. energy: 0.140 local terms energy: -225.406038 where: bonds (distance) C4'-P energy: -44.720 bonds (distance) P-C4' energy: -54.171 flat angles C4'-P-C4' energy: -45.686 flat angles P-C4'-P energy: -32.491 tors. eta vs tors. theta energy: -48.338 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: 8, replica: 7 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -680.939187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.939187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.939187 (E_RNA) where: Base-Base interactions energy: -376.298 where: short stacking energy: -166.507 Base-Backbone interact. energy: 0.318 local terms energy: -205.959190 where: bonds (distance) C4'-P energy: -40.979 bonds (distance) P-C4' energy: -52.009 flat angles C4'-P-C4' energy: -44.715 flat angles P-C4'-P energy: -38.739 tors. eta vs tors. theta energy: -29.517 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -702.167746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.167746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.567746 (E_RNA) where: Base-Base interactions energy: -382.716 where: short stacking energy: -163.907 Base-Backbone interact. energy: 0.096 local terms energy: -207.947570 where: bonds (distance) C4'-P energy: -42.823 bonds (distance) P-C4' energy: -47.140 flat angles C4'-P-C4' energy: -48.403 flat angles P-C4'-P energy: -29.866 tors. eta vs tors. theta energy: -39.715 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -592.329233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.329233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.729233 (E_RNA) where: Base-Base interactions energy: -325.628 where: short stacking energy: -145.859 Base-Backbone interact. energy: -1.894 local terms energy: -171.207041 where: bonds (distance) C4'-P energy: -42.838 bonds (distance) P-C4' energy: -37.460 flat angles C4'-P-C4' energy: -39.963 flat angles P-C4'-P energy: -29.715 tors. eta vs tors. theta energy: -21.231 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -1024.871788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.871788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.071788 (E_RNA) where: Base-Base interactions energy: -598.565 where: short stacking energy: -245.203 Base-Backbone interact. energy: -2.066 local terms energy: -287.441157 where: bonds (distance) C4'-P energy: -53.671 bonds (distance) P-C4' energy: -60.801 flat angles C4'-P-C4' energy: -59.237 flat angles P-C4'-P energy: -43.966 tors. eta vs tors. theta energy: -69.767 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: 2, replica: 10 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -984.894408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.894408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.894408 (E_RNA) where: Base-Base interactions energy: -561.016 where: short stacking energy: -222.828 Base-Backbone interact. energy: -2.114 local terms energy: -286.764567 where: bonds (distance) C4'-P energy: -60.250 bonds (distance) P-C4' energy: -50.569 flat angles C4'-P-C4' energy: -59.695 flat angles P-C4'-P energy: -48.799 tors. eta vs tors. theta energy: -67.451 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: 3, replica: 1 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -921.214782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.214782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.414782 (E_RNA) where: Base-Base interactions energy: -508.753 where: short stacking energy: -239.863 Base-Backbone interact. energy: -1.069 local terms energy: -274.592482 where: bonds (distance) C4'-P energy: -49.375 bonds (distance) P-C4' energy: -57.589 flat angles C4'-P-C4' energy: -58.405 flat angles P-C4'-P energy: -39.200 tors. eta vs tors. theta energy: -70.023 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: 4, replica: 9 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -947.816030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.816030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.016030 (E_RNA) where: Base-Base interactions energy: -553.990 where: short stacking energy: -232.802 Base-Backbone interact. energy: 0.201 local terms energy: -257.226149 where: bonds (distance) C4'-P energy: -46.425 bonds (distance) P-C4' energy: -53.193 flat angles C4'-P-C4' energy: -54.056 flat angles P-C4'-P energy: -32.199 tors. eta vs tors. theta energy: -71.353 Dist. restrs. and SS energy: -136.800 (S_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: 32 Temperature: 1.100000 Total energy: -902.619333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.619333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.819333 (E_RNA) where: Base-Base interactions energy: -522.243 where: short stacking energy: -238.864 Base-Backbone interact. energy: 2.172 local terms energy: -245.748147 where: bonds (distance) C4'-P energy: -39.480 bonds (distance) P-C4' energy: -47.000 flat angles C4'-P-C4' energy: -53.539 flat angles P-C4'-P energy: -41.821 tors. eta vs tors. theta energy: -63.908 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: 3 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -887.216584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.216584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.416584 (E_RNA) where: Base-Base interactions energy: -504.129 where: short stacking energy: -200.944 Base-Backbone interact. energy: 3.131 local terms energy: -249.418204 where: bonds (distance) C4'-P energy: -50.238 bonds (distance) P-C4' energy: -54.564 flat angles C4'-P-C4' energy: -47.362 flat angles P-C4'-P energy: -32.805 tors. eta vs tors. theta energy: -64.450 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: 7, replica: 5 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -773.179077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.179077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.979077 (E_RNA) where: Base-Base interactions energy: -433.601 where: short stacking energy: -172.621 Base-Backbone interact. energy: -1.916 local terms energy: -213.462193 where: bonds (distance) C4'-P energy: -40.364 bonds (distance) P-C4' energy: -45.531 flat angles C4'-P-C4' energy: -42.061 flat angles P-C4'-P energy: -38.788 tors. eta vs tors. theta energy: -46.718 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -660.728869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.728869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.728869 (E_RNA) where: Base-Base interactions energy: -346.317 where: short stacking energy: -161.268 Base-Backbone interact. energy: -1.512 local terms energy: -213.899161 where: bonds (distance) C4'-P energy: -46.510 bonds (distance) P-C4' energy: -54.707 flat angles C4'-P-C4' energy: -46.672 flat angles P-C4'-P energy: -31.085 tors. eta vs tors. theta energy: -34.925 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -711.810162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.810162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.210162 (E_RNA) where: Base-Base interactions energy: -393.103 where: short stacking energy: -176.472 Base-Backbone interact. energy: -1.161 local terms energy: -205.946015 where: bonds (distance) C4'-P energy: -45.382 bonds (distance) P-C4' energy: -43.949 flat angles C4'-P-C4' energy: -50.878 flat angles P-C4'-P energy: -29.626 tors. eta vs tors. theta energy: -36.112 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -588.529477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.529477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.529477 (E_RNA) where: Base-Base interactions energy: -301.563 where: short stacking energy: -129.095 Base-Backbone interact. energy: 0.439 local terms energy: -197.404847 where: bonds (distance) C4'-P energy: -46.194 bonds (distance) P-C4' energy: -50.693 flat angles C4'-P-C4' energy: -39.007 flat angles P-C4'-P energy: -27.935 tors. eta vs tors. theta energy: -33.575 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -1036.472545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.472545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.472545 (E_RNA) where: Base-Base interactions energy: -623.796 where: short stacking energy: -262.275 Base-Backbone interact. energy: -0.265 local terms energy: -277.412340 where: bonds (distance) C4'-P energy: -60.498 bonds (distance) P-C4' energy: -52.099 flat angles C4'-P-C4' energy: -63.329 flat angles P-C4'-P energy: -29.191 tors. eta vs tors. theta energy: -72.296 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: 2, replica: 10 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -988.100690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.100690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.300690 (E_RNA) where: Base-Base interactions energy: -575.168 where: short stacking energy: -241.868 Base-Backbone interact. energy: -1.110 local terms energy: -275.022258 where: bonds (distance) C4'-P energy: -51.100 bonds (distance) P-C4' energy: -63.725 flat angles C4'-P-C4' energy: -55.574 flat angles P-C4'-P energy: -41.459 tors. eta vs tors. theta energy: -63.164 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: 3, replica: 1 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -936.605811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.605811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.605811 (E_RNA) where: Base-Base interactions energy: -533.203 where: short stacking energy: -224.093 Base-Backbone interact. energy: -0.941 local terms energy: -267.461431 where: bonds (distance) C4'-P energy: -56.861 bonds (distance) P-C4' energy: -51.748 flat angles C4'-P-C4' energy: -61.385 flat angles P-C4'-P energy: -32.004 tors. eta vs tors. theta energy: -65.463 Dist. restrs. and SS energy: -135.000 (S_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: -955.115727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.115727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.115727 (E_RNA) where: Base-Base interactions energy: -568.859 where: short stacking energy: -254.429 Base-Backbone interact. energy: 2.857 local terms energy: -254.113780 where: bonds (distance) C4'-P energy: -51.235 bonds (distance) P-C4' energy: -44.951 flat angles C4'-P-C4' energy: -50.048 flat angles P-C4'-P energy: -38.933 tors. eta vs tors. theta energy: -68.946 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: 8 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -916.722454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.722454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.722454 (E_RNA) where: Base-Base interactions energy: -513.794 where: short stacking energy: -226.226 Base-Backbone interact. energy: 1.251 local terms energy: -269.179395 where: bonds (distance) C4'-P energy: -47.937 bonds (distance) P-C4' energy: -53.485 flat angles C4'-P-C4' energy: -61.872 flat angles P-C4'-P energy: -42.789 tors. eta vs tors. theta energy: -63.096 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: 6, replica: 3 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -870.896133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.896133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.096133 (E_RNA) where: Base-Base interactions energy: -485.437 where: short stacking energy: -203.944 Base-Backbone interact. energy: -1.159 local terms energy: -247.499929 where: bonds (distance) C4'-P energy: -45.314 bonds (distance) P-C4' energy: -54.044 flat angles C4'-P-C4' energy: -44.995 flat angles P-C4'-P energy: -37.102 tors. eta vs tors. theta energy: -66.045 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: 7, replica: 5 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -789.005117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.005117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.005117 (E_RNA) where: Base-Base interactions energy: -449.387 where: short stacking energy: -199.958 Base-Backbone interact. energy: -0.566 local terms energy: -213.051670 where: bonds (distance) C4'-P energy: -40.127 bonds (distance) P-C4' energy: -47.442 flat angles C4'-P-C4' energy: -43.479 flat angles P-C4'-P energy: -36.602 tors. eta vs tors. theta energy: -45.402 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: 33 Temperature: 1.250000 Total energy: -689.540182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.540182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.340182 (E_RNA) where: Base-Base interactions energy: -373.209 where: short stacking energy: -152.520 Base-Backbone interact. energy: -0.589 local terms energy: -200.542909 where: bonds (distance) C4'-P energy: -36.268 bonds (distance) P-C4' energy: -50.301 flat angles C4'-P-C4' energy: -54.372 flat angles P-C4'-P energy: -15.238 tors. eta vs tors. theta energy: -44.364 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -634.602914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.602914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.602914 (E_RNA) where: Base-Base interactions energy: -329.935 where: short stacking energy: -144.770 Base-Backbone interact. energy: -1.481 local terms energy: -204.186125 where: bonds (distance) C4'-P energy: -39.743 bonds (distance) P-C4' energy: -44.292 flat angles C4'-P-C4' energy: -46.244 flat angles P-C4'-P energy: -33.928 tors. eta vs tors. theta energy: -39.979 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: 2 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -609.225036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.225036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.425036 (E_RNA) where: Base-Base interactions energy: -329.420 where: short stacking energy: -146.376 Base-Backbone interact. energy: -0.680 local terms energy: -187.325828 where: bonds (distance) C4'-P energy: -44.523 bonds (distance) P-C4' energy: -46.153 flat angles C4'-P-C4' energy: -52.223 flat angles P-C4'-P energy: -20.171 tors. eta vs tors. theta energy: -24.256 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: 4 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -1033.424807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.424807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.224807 (E_RNA) where: Base-Base interactions energy: -604.351 where: short stacking energy: -255.554 Base-Backbone interact. energy: -1.173 local terms energy: -294.700801 where: bonds (distance) C4'-P energy: -58.808 bonds (distance) P-C4' energy: -61.370 flat angles C4'-P-C4' energy: -65.337 flat angles P-C4'-P energy: -42.568 tors. eta vs tors. theta energy: -66.618 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: 2, replica: 10 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -969.464763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.464763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.464763 (E_RNA) where: Base-Base interactions energy: -562.117 where: short stacking energy: -222.463 Base-Backbone interact. energy: -1.831 local terms energy: -270.516703 where: bonds (distance) C4'-P energy: -55.438 bonds (distance) P-C4' energy: -49.584 flat angles C4'-P-C4' energy: -66.520 flat angles P-C4'-P energy: -37.456 tors. eta vs tors. theta energy: -61.519 Dist. restrs. and SS energy: -135.000 (S_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: 34 Temperature: 1.000000 Total energy: -933.341833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.341833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.541833 (E_RNA) where: Base-Base interactions energy: -522.899 where: short stacking energy: -235.678 Base-Backbone interact. energy: -2.664 local terms energy: -270.978809 where: bonds (distance) C4'-P energy: -51.089 bonds (distance) P-C4' energy: -52.093 flat angles C4'-P-C4' energy: -67.517 flat angles P-C4'-P energy: -33.214 tors. eta vs tors. theta energy: -67.066 Dist. restrs. and SS energy: -136.800 (S_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: 34 Temperature: 1.050000 Total energy: -957.512196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.512196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.112196 (E_RNA) where: Base-Base interactions energy: -580.279 where: short stacking energy: -237.107 Base-Backbone interact. energy: -0.775 local terms energy: -245.057357 where: bonds (distance) C4'-P energy: -49.881 bonds (distance) P-C4' energy: -47.605 flat angles C4'-P-C4' energy: -56.364 flat angles P-C4'-P energy: -39.586 tors. eta vs tors. theta energy: -51.620 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: 5, replica: 8 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -897.965513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.965513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.165513 (E_RNA) where: Base-Base interactions energy: -500.412 where: short stacking energy: -217.451 Base-Backbone interact. energy: -1.818 local terms energy: -258.934817 where: bonds (distance) C4'-P energy: -46.593 bonds (distance) P-C4' energy: -52.737 flat angles C4'-P-C4' energy: -52.784 flat angles P-C4'-P energy: -44.486 tors. eta vs tors. theta energy: -62.335 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: 6, replica: 3 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -877.606514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.606514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.206514 (E_RNA) where: Base-Base interactions energy: -488.142 where: short stacking energy: -216.355 Base-Backbone interact. energy: -0.577 local terms energy: -257.487967 where: bonds (distance) C4'-P energy: -49.630 bonds (distance) P-C4' energy: -43.885 flat angles C4'-P-C4' energy: -53.796 flat angles P-C4'-P energy: -46.194 tors. eta vs tors. theta energy: -63.984 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -805.511489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.511489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.711489 (E_RNA) where: Base-Base interactions energy: -451.071 where: short stacking energy: -183.657 Base-Backbone interact. energy: -0.223 local terms energy: -226.417659 where: bonds (distance) C4'-P energy: -35.586 bonds (distance) P-C4' energy: -56.440 flat angles C4'-P-C4' energy: -52.831 flat angles P-C4'-P energy: -27.505 tors. eta vs tors. theta energy: -54.056 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: 34 Temperature: 1.250000 Total energy: -696.386672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.386672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.986672 (E_RNA) where: Base-Base interactions energy: -374.681 where: short stacking energy: -164.297 Base-Backbone interact. energy: -0.513 local terms energy: -207.792891 where: bonds (distance) C4'-P energy: -41.431 bonds (distance) P-C4' energy: -43.612 flat angles C4'-P-C4' energy: -49.550 flat angles P-C4'-P energy: -33.515 tors. eta vs tors. theta energy: -39.685 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -631.134764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.134764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.734764 (E_RNA) where: Base-Base interactions energy: -324.109 where: short stacking energy: -147.120 Base-Backbone interact. energy: 1.344 local terms energy: -212.969560 where: bonds (distance) C4'-P energy: -51.277 bonds (distance) P-C4' energy: -45.871 flat angles C4'-P-C4' energy: -45.051 flat angles P-C4'-P energy: -33.176 tors. eta vs tors. theta energy: -37.595 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -591.703323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.703323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.303323 (E_RNA) where: Base-Base interactions energy: -318.007 where: short stacking energy: -149.270 Base-Backbone interact. energy: 1.692 local terms energy: -179.988422 where: bonds (distance) C4'-P energy: -41.649 bonds (distance) P-C4' energy: -51.172 flat angles C4'-P-C4' energy: -37.690 flat angles P-C4'-P energy: -18.047 tors. eta vs tors. theta energy: -31.431 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -1029.863050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.863050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.863050 (E_RNA) where: Base-Base interactions energy: -613.982 where: short stacking energy: -241.079 Base-Backbone interact. energy: -2.139 local terms energy: -278.742576 where: bonds (distance) C4'-P energy: -56.074 bonds (distance) P-C4' energy: -50.739 flat angles C4'-P-C4' energy: -63.719 flat angles P-C4'-P energy: -45.427 tors. eta vs tors. theta energy: -62.784 Dist. restrs. and SS energy: -135.000 (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: 35 Temperature: 0.950000 Total energy: -963.634793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.634793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.634793 (E_RNA) where: Base-Base interactions energy: -542.717 where: short stacking energy: -248.421 Base-Backbone interact. energy: -1.400 local terms energy: -284.517748 where: bonds (distance) C4'-P energy: -49.813 bonds (distance) P-C4' energy: -49.195 flat angles C4'-P-C4' energy: -64.294 flat angles P-C4'-P energy: -49.945 tors. eta vs tors. theta energy: -71.272 Dist. restrs. and SS energy: -135.000 (S_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: 35 Temperature: 1.000000 Total energy: -931.472394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.472394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.272394 (E_RNA) where: Base-Base interactions energy: -513.499 where: short stacking energy: -229.324 Base-Backbone interact. energy: -1.101 local terms energy: -283.672529 where: bonds (distance) C4'-P energy: -45.604 bonds (distance) P-C4' energy: -66.158 flat angles C4'-P-C4' energy: -62.862 flat angles P-C4'-P energy: -38.951 tors. eta vs tors. theta energy: -70.098 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: 4, replica: 9 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -1002.842158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.842158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.842158 (E_RNA) where: Base-Base interactions energy: -597.879 where: short stacking energy: -237.040 Base-Backbone interact. energy: -1.072 local terms energy: -268.891232 where: bonds (distance) C4'-P energy: -51.399 bonds (distance) P-C4' energy: -57.510 flat angles C4'-P-C4' energy: -51.106 flat angles P-C4'-P energy: -39.871 tors. eta vs tors. theta energy: -69.005 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: 8 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -893.168179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.168179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.368179 (E_RNA) where: Base-Base interactions energy: -497.867 where: short stacking energy: -225.386 Base-Backbone interact. energy: -0.369 local terms energy: -258.132610 where: bonds (distance) C4'-P energy: -52.248 bonds (distance) P-C4' energy: -48.890 flat angles C4'-P-C4' energy: -53.948 flat angles P-C4'-P energy: -37.202 tors. eta vs tors. theta energy: -65.846 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -821.263452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.263452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.663452 (E_RNA) where: Base-Base interactions energy: -461.867 where: short stacking energy: -200.529 Base-Backbone interact. energy: -1.035 local terms energy: -228.761586 where: bonds (distance) C4'-P energy: -52.662 bonds (distance) P-C4' energy: -51.735 flat angles C4'-P-C4' energy: -42.553 flat angles P-C4'-P energy: -30.046 tors. eta vs tors. theta energy: -51.765 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -834.434490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.434490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.234490 (E_RNA) where: Base-Base interactions energy: -465.623 where: short stacking energy: -188.552 Base-Backbone interact. energy: -0.550 local terms energy: -235.061593 where: bonds (distance) C4'-P energy: -57.945 bonds (distance) P-C4' energy: -45.205 flat angles C4'-P-C4' energy: -51.535 flat angles P-C4'-P energy: -32.295 tors. eta vs tors. theta energy: -48.082 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: 6 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -750.314615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.314615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.114615 (E_RNA) where: Base-Base interactions energy: -404.961 where: short stacking energy: -181.537 Base-Backbone interact. energy: -1.728 local terms energy: -219.424763 where: bonds (distance) C4'-P energy: -45.009 bonds (distance) P-C4' energy: -37.100 flat angles C4'-P-C4' energy: -57.443 flat angles P-C4'-P energy: -35.567 tors. eta vs tors. theta energy: -44.305 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -614.796810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.796810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.196810 (E_RNA) where: Base-Base interactions energy: -321.297 where: short stacking energy: -143.576 Base-Backbone interact. energy: -0.672 local terms energy: -199.228314 where: bonds (distance) C4'-P energy: -41.621 bonds (distance) P-C4' energy: -43.851 flat angles C4'-P-C4' energy: -58.856 flat angles P-C4'-P energy: -22.811 tors. eta vs tors. theta energy: -32.090 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: 2 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -588.092778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.092778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.292778 (E_RNA) where: Base-Base interactions energy: -313.255 where: short stacking energy: -134.964 Base-Backbone interact. energy: -1.232 local terms energy: -181.805582 where: bonds (distance) C4'-P energy: -49.584 bonds (distance) P-C4' energy: -38.946 flat angles C4'-P-C4' energy: -40.915 flat angles P-C4'-P energy: -20.259 tors. eta vs tors. theta energy: -32.102 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: 4 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -1027.052400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.052400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.252400 (E_RNA) where: Base-Base interactions energy: -597.486 where: short stacking energy: -240.555 Base-Backbone interact. energy: -0.924 local terms energy: -291.841903 where: bonds (distance) C4'-P energy: -58.281 bonds (distance) P-C4' energy: -57.814 flat angles C4'-P-C4' energy: -65.867 flat angles P-C4'-P energy: -41.403 tors. eta vs tors. theta energy: -68.477 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: 2, replica: 10 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -1004.702123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.702123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.902123 (E_RNA) where: Base-Base interactions energy: -582.776 where: short stacking energy: -260.882 Base-Backbone interact. energy: -2.615 local terms energy: -282.511378 where: bonds (distance) C4'-P energy: -55.112 bonds (distance) P-C4' energy: -56.478 flat angles C4'-P-C4' energy: -53.392 flat angles P-C4'-P energy: -36.479 tors. eta vs tors. theta energy: -81.050 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: 3, replica: 9 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -1040.474173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.474173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.674173 (E_RNA) where: Base-Base interactions energy: -610.400 where: short stacking energy: -244.618 Base-Backbone interact. energy: -1.677 local terms energy: -291.597095 where: bonds (distance) C4'-P energy: -60.665 bonds (distance) P-C4' energy: -60.256 flat angles C4'-P-C4' energy: -59.026 flat angles P-C4'-P energy: -34.443 tors. eta vs tors. theta energy: -77.208 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: 4, replica: 1 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -919.977707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.977707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.777707 (E_RNA) where: Base-Base interactions energy: -520.574 where: short stacking energy: -247.061 Base-Backbone interact. energy: -0.522 local terms energy: -265.681451 where: bonds (distance) C4'-P energy: -44.909 bonds (distance) P-C4' energy: -49.092 flat angles C4'-P-C4' energy: -57.136 flat angles P-C4'-P energy: -49.714 tors. eta vs tors. theta energy: -64.832 Dist. restrs. and SS energy: -133.200 (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: 36 Temperature: 1.100000 Total energy: -879.377954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.377954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.177954 (E_RNA) where: Base-Base interactions energy: -487.552 where: short stacking energy: -221.989 Base-Backbone interact. energy: -0.230 local terms energy: -258.395728 where: bonds (distance) C4'-P energy: -52.071 bonds (distance) P-C4' energy: -60.777 flat angles C4'-P-C4' energy: -53.547 flat angles P-C4'-P energy: -32.517 tors. eta vs tors. theta energy: -59.484 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: 6, replica: 5 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -815.140868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.140868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.340868 (E_RNA) where: Base-Base interactions energy: -460.705 where: short stacking energy: -188.972 Base-Backbone interact. energy: -0.903 local terms energy: -225.732028 where: bonds (distance) C4'-P energy: -42.749 bonds (distance) P-C4' energy: -47.470 flat angles C4'-P-C4' energy: -52.910 flat angles P-C4'-P energy: -29.074 tors. eta vs tors. theta energy: -53.529 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: 36 Temperature: 1.200000 Total energy: -866.625531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.625531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.425531 (E_RNA) where: Base-Base interactions energy: -484.394 where: short stacking energy: -208.898 Base-Backbone interact. energy: 0.518 local terms energy: -249.549141 where: bonds (distance) C4'-P energy: -41.235 bonds (distance) P-C4' energy: -56.232 flat angles C4'-P-C4' energy: -63.492 flat angles P-C4'-P energy: -31.381 tors. eta vs tors. theta energy: -57.210 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: 6 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -709.311993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.311993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.911993 (E_RNA) where: Base-Base interactions energy: -373.717 where: short stacking energy: -157.607 Base-Backbone interact. energy: 1.465 local terms energy: -214.660371 where: bonds (distance) C4'-P energy: -48.590 bonds (distance) P-C4' energy: -60.527 flat angles C4'-P-C4' energy: -45.326 flat angles P-C4'-P energy: -39.086 tors. eta vs tors. theta energy: -21.133 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -594.079205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.079205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.479205 (E_RNA) where: Base-Base interactions energy: -300.425 where: short stacking energy: -130.932 Base-Backbone interact. energy: 1.404 local terms energy: -201.457644 where: bonds (distance) C4'-P energy: -41.432 bonds (distance) P-C4' energy: -54.799 flat angles C4'-P-C4' energy: -44.832 flat angles P-C4'-P energy: -32.569 tors. eta vs tors. theta energy: -27.827 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -628.203476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.203476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.803476 (E_RNA) where: Base-Base interactions energy: -313.320 where: short stacking energy: -130.250 Base-Backbone interact. energy: -2.035 local terms energy: -199.448909 where: bonds (distance) C4'-P energy: -45.417 bonds (distance) P-C4' energy: -52.624 flat angles C4'-P-C4' energy: -41.498 flat angles P-C4'-P energy: -30.678 tors. eta vs tors. theta energy: -29.233 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -1035.551004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.551004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.751004 (E_RNA) where: Base-Base interactions energy: -623.235 where: short stacking energy: -259.264 Base-Backbone interact. energy: -2.530 local terms energy: -272.985442 where: bonds (distance) C4'-P energy: -53.591 bonds (distance) P-C4' energy: -55.083 flat angles C4'-P-C4' energy: -54.610 flat angles P-C4'-P energy: -36.053 tors. eta vs tors. theta energy: -73.647 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: 2, replica: 10 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -1024.932804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.932804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.932804 (E_RNA) where: Base-Base interactions energy: -584.410 where: short stacking energy: -250.041 Base-Backbone interact. energy: -0.615 local terms energy: -304.907012 where: bonds (distance) C4'-P energy: -55.702 bonds (distance) P-C4' energy: -53.665 flat angles C4'-P-C4' energy: -65.137 flat angles P-C4'-P energy: -46.372 tors. eta vs tors. theta energy: -84.030 Dist. restrs. and SS energy: -135.000 (S_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: -1002.145445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.145445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.345445 (E_RNA) where: Base-Base interactions energy: -582.409 where: short stacking energy: -252.521 Base-Backbone interact. energy: 0.059 local terms energy: -282.995576 where: bonds (distance) C4'-P energy: -59.786 bonds (distance) P-C4' energy: -48.942 flat angles C4'-P-C4' energy: -60.108 flat angles P-C4'-P energy: -40.328 tors. eta vs tors. theta energy: -73.831 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: 1 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -897.079918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.079918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.079918 (E_RNA) where: Base-Base interactions energy: -500.428 where: short stacking energy: -236.642 Base-Backbone interact. energy: -0.301 local terms energy: -261.351215 where: bonds (distance) C4'-P energy: -51.602 bonds (distance) P-C4' energy: -48.956 flat angles C4'-P-C4' energy: -58.921 flat angles P-C4'-P energy: -34.252 tors. eta vs tors. theta energy: -67.621 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: 5, replica: 8 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -892.420841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.420841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.420841 (E_RNA) where: Base-Base interactions energy: -494.116 where: short stacking energy: -223.514 Base-Backbone interact. energy: -0.004 local terms energy: -263.300961 where: bonds (distance) C4'-P energy: -56.959 bonds (distance) P-C4' energy: -44.734 flat angles C4'-P-C4' energy: -60.579 flat angles P-C4'-P energy: -36.391 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: 3 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -854.696574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.696574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.696574 (E_RNA) where: Base-Base interactions energy: -461.588 where: short stacking energy: -202.238 Base-Backbone interact. energy: 6.497 local terms energy: -264.605736 where: bonds (distance) C4'-P energy: -58.077 bonds (distance) P-C4' energy: -51.803 flat angles C4'-P-C4' energy: -54.645 flat angles P-C4'-P energy: -41.936 tors. eta vs tors. theta energy: -58.145 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: 5 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -782.872515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.872515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.872515 (E_RNA) where: Base-Base interactions energy: -427.950 where: short stacking energy: -193.319 Base-Backbone interact. energy: 0.170 local terms energy: -229.092279 where: bonds (distance) C4'-P energy: -33.823 bonds (distance) P-C4' energy: -54.080 flat angles C4'-P-C4' energy: -49.660 flat angles P-C4'-P energy: -38.981 tors. eta vs tors. theta energy: -52.549 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: 37 Temperature: 1.250000 Total energy: -729.583231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.583231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.583231 (E_RNA) where: Base-Base interactions energy: -386.377 where: short stacking energy: -163.872 Base-Backbone interact. energy: -1.234 local terms energy: -215.971778 where: bonds (distance) C4'-P energy: -49.367 bonds (distance) P-C4' energy: -43.401 flat angles C4'-P-C4' energy: -48.565 flat angles P-C4'-P energy: -37.657 tors. eta vs tors. theta energy: -36.982 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: 37 Temperature: 1.300000 Total energy: -620.842641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.842641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.442641 (E_RNA) where: Base-Base interactions energy: -306.227 where: short stacking energy: -132.997 Base-Backbone interact. energy: -1.061 local terms energy: -209.154630 where: bonds (distance) C4'-P energy: -54.237 bonds (distance) P-C4' energy: -53.105 flat angles C4'-P-C4' energy: -56.091 flat angles P-C4'-P energy: -22.568 tors. eta vs tors. theta energy: -23.153 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -655.335089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.335089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.735089 (E_RNA) where: Base-Base interactions energy: -355.746 where: short stacking energy: -147.222 Base-Backbone interact. energy: -1.485 local terms energy: -186.504026 where: bonds (distance) C4'-P energy: -39.286 bonds (distance) P-C4' energy: -55.211 flat angles C4'-P-C4' energy: -45.746 flat angles P-C4'-P energy: -15.798 tors. eta vs tors. theta energy: -30.463 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: 38 Temperature: 0.900000 Total energy: -1056.875565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.875565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.075565 (E_RNA) where: Base-Base interactions energy: -603.957 where: short stacking energy: -255.768 Base-Backbone interact. energy: -1.875 local terms energy: -314.243739 where: bonds (distance) C4'-P energy: -55.606 bonds (distance) P-C4' energy: -59.484 flat angles C4'-P-C4' energy: -66.561 flat angles P-C4'-P energy: -50.751 tors. eta vs tors. theta energy: -81.841 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -1017.527725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.527725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.327725 (E_RNA) where: Base-Base interactions energy: -601.659 where: short stacking energy: -246.135 Base-Backbone interact. energy: -2.564 local terms energy: -280.104582 where: bonds (distance) C4'-P energy: -56.508 bonds (distance) P-C4' energy: -56.639 flat angles C4'-P-C4' energy: -59.618 flat angles P-C4'-P energy: -42.625 tors. eta vs tors. theta energy: -64.715 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: 3, replica: 9 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -975.339557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.339557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.539557 (E_RNA) where: Base-Base interactions energy: -567.382 where: short stacking energy: -245.831 Base-Backbone interact. energy: -0.767 local terms energy: -270.390508 where: bonds (distance) C4'-P energy: -52.648 bonds (distance) P-C4' energy: -49.487 flat angles C4'-P-C4' energy: -59.611 flat angles P-C4'-P energy: -34.914 tors. eta vs tors. theta energy: -73.731 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: 4, replica: 1 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -908.137276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.137276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.537276 (E_RNA) where: Base-Base interactions energy: -512.639 where: short stacking energy: -240.194 Base-Backbone interact. energy: -0.717 local terms energy: -265.181228 where: bonds (distance) C4'-P energy: -54.683 bonds (distance) P-C4' energy: -40.024 flat angles C4'-P-C4' energy: -63.038 flat angles P-C4'-P energy: -32.290 tors. eta vs tors. theta energy: -75.146 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -893.483126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.483126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.883126 (E_RNA) where: Base-Base interactions energy: -484.599 where: short stacking energy: -223.408 Base-Backbone interact. energy: -0.969 local terms energy: -278.315500 where: bonds (distance) C4'-P energy: -43.822 bonds (distance) P-C4' energy: -62.469 flat angles C4'-P-C4' energy: -61.521 flat angles P-C4'-P energy: -39.031 tors. eta vs tors. theta energy: -71.472 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -857.405275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.405275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.205275 (E_RNA) where: Base-Base interactions energy: -464.721 where: short stacking energy: -199.049 Base-Backbone interact. energy: -0.140 local terms energy: -259.345028 where: bonds (distance) C4'-P energy: -51.896 bonds (distance) P-C4' energy: -61.585 flat angles C4'-P-C4' energy: -52.731 flat angles P-C4'-P energy: -32.237 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: 7, replica: 5 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -805.700338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.700338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.100338 (E_RNA) where: Base-Base interactions energy: -430.767 where: short stacking energy: -179.612 Base-Backbone interact. energy: -0.825 local terms energy: -244.508278 where: bonds (distance) C4'-P energy: -56.258 bonds (distance) P-C4' energy: -53.166 flat angles C4'-P-C4' energy: -62.837 flat angles P-C4'-P energy: -28.674 tors. eta vs tors. theta energy: -43.574 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: 8, replica: 6 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -751.315546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.315546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.515546 (E_RNA) where: Base-Base interactions energy: -383.459 where: short stacking energy: -168.634 Base-Backbone interact. energy: 2.143 local terms energy: -233.198981 where: bonds (distance) C4'-P energy: -48.397 bonds (distance) P-C4' energy: -58.504 flat angles C4'-P-C4' energy: -47.358 flat angles P-C4'-P energy: -29.496 tors. eta vs tors. theta energy: -49.444 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -670.125225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.125225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.525225 (E_RNA) where: Base-Base interactions energy: -335.389 where: short stacking energy: -130.290 Base-Backbone interact. energy: -0.593 local terms energy: -222.543677 where: bonds (distance) C4'-P energy: -54.482 bonds (distance) P-C4' energy: -50.541 flat angles C4'-P-C4' energy: -48.494 flat angles P-C4'-P energy: -38.988 tors. eta vs tors. theta energy: -30.038 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -643.445178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.445178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.245178 (E_RNA) where: Base-Base interactions energy: -341.726 where: short stacking energy: -145.254 Base-Backbone interact. energy: -0.861 local terms energy: -194.658608 where: bonds (distance) C4'-P energy: -47.831 bonds (distance) P-C4' energy: -40.359 flat angles C4'-P-C4' energy: -42.400 flat angles P-C4'-P energy: -29.034 tors. eta vs tors. theta energy: -35.034 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: 39 Temperature: 0.900000 Total energy: -1021.257208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.257208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.457208 (E_RNA) where: Base-Base interactions energy: -602.898 where: short stacking energy: -256.406 Base-Backbone interact. energy: 0.208 local terms energy: -281.767088 where: bonds (distance) C4'-P energy: -47.703 bonds (distance) P-C4' energy: -51.978 flat angles C4'-P-C4' energy: -60.026 flat angles P-C4'-P energy: -43.165 tors. eta vs tors. theta energy: -78.895 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: 2, replica: 4 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -1033.798215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.798215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.598215 (E_RNA) where: Base-Base interactions energy: -604.868 where: short stacking energy: -244.285 Base-Backbone interact. energy: -2.833 local terms energy: -292.897119 where: bonds (distance) C4'-P energy: -50.160 bonds (distance) P-C4' energy: -63.962 flat angles C4'-P-C4' energy: -63.991 flat angles P-C4'-P energy: -45.226 tors. eta vs tors. theta energy: -69.558 Dist. restrs. and SS energy: -133.200 (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: 39 Temperature: 1.000000 Total energy: -983.043312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.043312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.043312 (E_RNA) where: Base-Base interactions energy: -570.454 where: short stacking energy: -248.806 Base-Backbone interact. energy: -1.561 local terms energy: -276.028192 where: bonds (distance) C4'-P energy: -52.125 bonds (distance) P-C4' energy: -54.655 flat angles C4'-P-C4' energy: -61.039 flat angles P-C4'-P energy: -39.260 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: 1 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -902.501874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.501874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.501874 (E_RNA) where: Base-Base interactions energy: -505.593 where: short stacking energy: -209.506 Base-Backbone interact. energy: -2.013 local terms energy: -259.896044 where: bonds (distance) C4'-P energy: -50.873 bonds (distance) P-C4' energy: -59.260 flat angles C4'-P-C4' energy: -61.205 flat angles P-C4'-P energy: -28.723 tors. eta vs tors. theta energy: -59.836 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: 5, replica: 8 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -877.372949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.372949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.572949 (E_RNA) where: Base-Base interactions energy: -472.849 where: short stacking energy: -214.969 Base-Backbone interact. energy: -1.561 local terms energy: -266.162942 where: bonds (distance) C4'-P energy: -56.579 bonds (distance) P-C4' energy: -40.034 flat angles C4'-P-C4' energy: -69.525 flat angles P-C4'-P energy: -45.099 tors. eta vs tors. theta energy: -54.925 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: 6, replica: 5 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -819.486290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.486290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.686290 (E_RNA) where: Base-Base interactions energy: -431.607 where: short stacking energy: -178.222 Base-Backbone interact. energy: -1.373 local terms energy: -258.705399 where: bonds (distance) C4'-P energy: -59.043 bonds (distance) P-C4' energy: -53.154 flat angles C4'-P-C4' energy: -59.170 flat angles P-C4'-P energy: -41.085 tors. eta vs tors. theta energy: -46.255 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: 39 Temperature: 1.200000 Total energy: -824.953614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.953614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.153614 (E_RNA) where: Base-Base interactions energy: -446.333 where: short stacking energy: -189.137 Base-Backbone interact. energy: 6.685 local terms energy: -248.505757 where: bonds (distance) C4'-P energy: -53.052 bonds (distance) P-C4' energy: -48.330 flat angles C4'-P-C4' energy: -55.255 flat angles P-C4'-P energy: -38.555 tors. eta vs tors. theta energy: -53.314 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: 8, replica: 6 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -783.883285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.883285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.683285 (E_RNA) where: Base-Base interactions energy: -415.790 where: short stacking energy: -184.985 Base-Backbone interact. energy: 0.100 local terms energy: -234.992622 where: bonds (distance) C4'-P energy: -47.585 bonds (distance) P-C4' energy: -49.831 flat angles C4'-P-C4' energy: -45.091 flat angles P-C4'-P energy: -34.155 tors. eta vs tors. theta energy: -58.331 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: 9, replica: 7 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -687.814807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.814807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.214807 (E_RNA) where: Base-Base interactions energy: -362.504 where: short stacking energy: -168.420 Base-Backbone interact. energy: -1.152 local terms energy: -212.559445 where: bonds (distance) C4'-P energy: -45.285 bonds (distance) P-C4' energy: -39.104 flat angles C4'-P-C4' energy: -46.808 flat angles P-C4'-P energy: -36.154 tors. eta vs tors. theta energy: -45.209 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -618.460185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.460185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.260185 (E_RNA) where: Base-Base interactions energy: -321.021 where: short stacking energy: -132.961 Base-Backbone interact. energy: 1.561 local terms energy: -183.800949 where: bonds (distance) C4'-P energy: -47.152 bonds (distance) P-C4' energy: -39.611 flat angles C4'-P-C4' energy: -43.975 flat angles P-C4'-P energy: -29.384 tors. eta vs tors. theta energy: -23.680 Dist. restrs. and SS energy: -115.200 (S_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: 40 Temperature: 0.900000 Total energy: -1013.383367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.383367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.383367 (E_RNA) where: Base-Base interactions energy: -588.095 where: short stacking energy: -256.744 Base-Backbone interact. energy: -2.743 local terms energy: -287.545442 where: bonds (distance) C4'-P energy: -55.822 bonds (distance) P-C4' energy: -53.861 flat angles C4'-P-C4' energy: -63.102 flat angles P-C4'-P energy: -39.184 tors. eta vs tors. theta energy: -75.576 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -1032.376222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.376222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.976222 (E_RNA) where: Base-Base interactions energy: -612.886 where: short stacking energy: -248.970 Base-Backbone interact. energy: -0.154 local terms energy: -287.935536 where: bonds (distance) C4'-P energy: -61.614 bonds (distance) P-C4' energy: -53.818 flat angles C4'-P-C4' energy: -64.444 flat angles P-C4'-P energy: -37.546 tors. eta vs tors. theta energy: -70.514 Dist. restrs. and SS energy: -131.400 (S_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: -983.045969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.045969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.245969 (E_RNA) where: Base-Base interactions energy: -567.075 where: short stacking energy: -229.251 Base-Backbone interact. energy: -1.973 local terms energy: -277.198056 where: bonds (distance) C4'-P energy: -53.065 bonds (distance) P-C4' energy: -57.424 flat angles C4'-P-C4' energy: -55.532 flat angles P-C4'-P energy: -43.175 tors. eta vs tors. theta energy: -68.001 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: 4, replica: 1 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -918.152537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.152537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.152537 (E_RNA) where: Base-Base interactions energy: -510.004 where: short stacking energy: -247.993 Base-Backbone interact. energy: -1.166 local terms energy: -271.982816 where: bonds (distance) C4'-P energy: -46.438 bonds (distance) P-C4' energy: -51.854 flat angles C4'-P-C4' energy: -58.070 flat angles P-C4'-P energy: -45.177 tors. eta vs tors. theta energy: -70.444 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: 5, replica: 8 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -921.488597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.488597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.488597 (E_RNA) where: Base-Base interactions energy: -513.375 where: short stacking energy: -217.073 Base-Backbone interact. energy: -0.802 local terms energy: -272.310924 where: bonds (distance) C4'-P energy: -44.235 bonds (distance) P-C4' energy: -57.625 flat angles C4'-P-C4' energy: -61.467 flat angles P-C4'-P energy: -37.586 tors. eta vs tors. theta energy: -71.398 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: 6, replica: 5 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -827.587292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.587292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.587292 (E_RNA) where: Base-Base interactions energy: -467.751 where: short stacking energy: -179.438 Base-Backbone interact. energy: -0.253 local terms energy: -233.584235 where: bonds (distance) C4'-P energy: -47.548 bonds (distance) P-C4' energy: -50.571 flat angles C4'-P-C4' energy: -54.544 flat angles P-C4'-P energy: -35.446 tors. eta vs tors. theta energy: -45.475 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: 40 Temperature: 1.200000 Total energy: -815.661684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.661684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.861684 (E_RNA) where: Base-Base interactions energy: -444.324 where: short stacking energy: -188.538 Base-Backbone interact. energy: -1.165 local terms energy: -233.372686 where: bonds (distance) C4'-P energy: -43.375 bonds (distance) P-C4' energy: -55.753 flat angles C4'-P-C4' energy: -48.772 flat angles P-C4'-P energy: -38.713 tors. eta vs tors. theta energy: -46.760 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: 8, replica: 6 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -768.621663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.621663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.621663 (E_RNA) where: Base-Base interactions energy: -411.808 where: short stacking energy: -166.629 Base-Backbone interact. energy: -1.409 local terms energy: -220.403983 where: bonds (distance) C4'-P energy: -39.523 bonds (distance) P-C4' energy: -54.802 flat angles C4'-P-C4' energy: -48.552 flat angles P-C4'-P energy: -28.788 tors. eta vs tors. theta energy: -48.739 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: 9, replica: 7 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -659.132269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.132269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.132269 (E_RNA) where: Base-Base interactions energy: -345.184 where: short stacking energy: -153.516 Base-Backbone interact. energy: -0.594 local terms energy: -205.354525 where: bonds (distance) C4'-P energy: -45.455 bonds (distance) P-C4' energy: -45.468 flat angles C4'-P-C4' energy: -46.326 flat angles P-C4'-P energy: -31.462 tors. eta vs tors. theta energy: -36.644 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: 2 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -678.266809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.266809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.466809 (E_RNA) where: Base-Base interactions energy: -358.336 where: short stacking energy: -156.526 Base-Backbone interact. energy: 2.850 local terms energy: -203.980729 where: bonds (distance) C4'-P energy: -47.560 bonds (distance) P-C4' energy: -37.803 flat angles C4'-P-C4' energy: -50.386 flat angles P-C4'-P energy: -27.391 tors. eta vs tors. theta energy: -40.841 Dist. restrs. and SS energy: -118.800 (S_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: 41 Temperature: 0.900000 Total energy: -1015.966785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.966785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.966785 (E_RNA) where: Base-Base interactions energy: -595.633 where: short stacking energy: -267.709 Base-Backbone interact. energy: 0.424 local terms energy: -285.757523 where: bonds (distance) C4'-P energy: -51.658 bonds (distance) P-C4' energy: -53.552 flat angles C4'-P-C4' energy: -64.635 flat angles P-C4'-P energy: -39.586 tors. eta vs tors. theta energy: -76.327 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: 2, replica: 9 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -1001.448785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.448785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.248785 (E_RNA) where: Base-Base interactions energy: -607.256 where: short stacking energy: -247.043 Base-Backbone interact. energy: 1.631 local terms energy: -262.623836 where: bonds (distance) C4'-P energy: -58.034 bonds (distance) P-C4' energy: -54.028 flat angles C4'-P-C4' energy: -48.807 flat angles P-C4'-P energy: -38.333 tors. eta vs tors. theta energy: -63.422 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: 41 Temperature: 1.000000 Total energy: -994.039404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.039404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.239404 (E_RNA) where: Base-Base interactions energy: -597.451 where: short stacking energy: -249.311 Base-Backbone interact. energy: -0.304 local terms energy: -259.485030 where: bonds (distance) C4'-P energy: -54.121 bonds (distance) P-C4' energy: -61.550 flat angles C4'-P-C4' energy: -50.735 flat angles P-C4'-P energy: -28.086 tors. eta vs tors. theta energy: -64.993 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: 4, replica: 1 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -913.341044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.341044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.541044 (E_RNA) where: Base-Base interactions energy: -503.729 where: short stacking energy: -216.011 Base-Backbone interact. energy: 1.777 local terms energy: -274.589433 where: bonds (distance) C4'-P energy: -54.672 bonds (distance) P-C4' energy: -54.415 flat angles C4'-P-C4' energy: -60.836 flat angles P-C4'-P energy: -41.796 tors. eta vs tors. theta energy: -62.870 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: 5, replica: 8 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -884.137730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.137730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.137730 (E_RNA) where: Base-Base interactions energy: -515.758 where: short stacking energy: -210.249 Base-Backbone interact. energy: -1.642 local terms energy: -231.738310 where: bonds (distance) C4'-P energy: -42.156 bonds (distance) P-C4' energy: -46.835 flat angles C4'-P-C4' energy: -57.800 flat angles P-C4'-P energy: -29.022 tors. eta vs tors. theta energy: -55.926 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -849.812420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.812420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.412420 (E_RNA) where: Base-Base interactions energy: -465.745 where: short stacking energy: -206.658 Base-Backbone interact. energy: -1.875 local terms energy: -250.793126 where: bonds (distance) C4'-P energy: -51.108 bonds (distance) P-C4' energy: -53.599 flat angles C4'-P-C4' energy: -47.642 flat angles P-C4'-P energy: -38.950 tors. eta vs tors. theta energy: -59.494 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -813.425177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.425177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.625177 (E_RNA) where: Base-Base interactions energy: -453.116 where: short stacking energy: -187.624 Base-Backbone interact. energy: -1.225 local terms energy: -231.283436 where: bonds (distance) C4'-P energy: -51.804 bonds (distance) P-C4' energy: -44.079 flat angles C4'-P-C4' energy: -53.049 flat angles P-C4'-P energy: -29.475 tors. eta vs tors. theta energy: -52.876 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: 41 Temperature: 1.250000 Total energy: -769.996660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.996660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.996660 (E_RNA) where: Base-Base interactions energy: -411.740 where: short stacking energy: -164.410 Base-Backbone interact. energy: 0.268 local terms energy: -223.524785 where: bonds (distance) C4'-P energy: -49.609 bonds (distance) P-C4' energy: -39.653 flat angles C4'-P-C4' energy: -53.582 flat angles P-C4'-P energy: -32.129 tors. eta vs tors. theta energy: -48.552 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -665.057142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.057142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.457142 (E_RNA) where: Base-Base interactions energy: -344.999 where: short stacking energy: -147.528 Base-Backbone interact. energy: 2.165 local terms energy: -201.623255 where: bonds (distance) C4'-P energy: -44.262 bonds (distance) P-C4' energy: -37.857 flat angles C4'-P-C4' energy: -46.981 flat angles P-C4'-P energy: -34.240 tors. eta vs tors. theta energy: -38.283 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -669.796442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.796442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.796442 (E_RNA) where: Base-Base interactions energy: -356.782 where: short stacking energy: -162.123 Base-Backbone interact. energy: -0.700 local terms energy: -195.313655 where: bonds (distance) C4'-P energy: -40.578 bonds (distance) P-C4' energy: -45.151 flat angles C4'-P-C4' energy: -48.174 flat angles P-C4'-P energy: -20.545 tors. eta vs tors. theta energy: -40.866 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -1044.986705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.986705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.786705 (E_RNA) where: Base-Base interactions energy: -627.463 where: short stacking energy: -254.356 Base-Backbone interact. energy: -2.524 local terms energy: -281.800047 where: bonds (distance) C4'-P energy: -59.735 bonds (distance) P-C4' energy: -52.916 flat angles C4'-P-C4' energy: -62.688 flat angles P-C4'-P energy: -40.446 tors. eta vs tors. theta energy: -66.015 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: 2, replica: 10 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -989.178512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.178512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.978512 (E_RNA) where: Base-Base interactions energy: -561.964 where: short stacking energy: -248.046 Base-Backbone interact. energy: -2.262 local terms energy: -291.752409 where: bonds (distance) C4'-P energy: -55.481 bonds (distance) P-C4' energy: -58.721 flat angles C4'-P-C4' energy: -61.391 flat angles P-C4'-P energy: -39.746 tors. eta vs tors. theta energy: -76.413 Dist. restrs. and SS energy: -133.200 (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: 42 Temperature: 1.000000 Total energy: -942.170373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.170373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.170373 (E_RNA) where: Base-Base interactions energy: -536.506 where: short stacking energy: -248.135 Base-Backbone interact. energy: -0.286 local terms energy: -270.377496 where: bonds (distance) C4'-P energy: -45.826 bonds (distance) P-C4' energy: -54.222 flat angles C4'-P-C4' energy: -63.771 flat angles P-C4'-P energy: -37.818 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: 4, replica: 4 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -972.330870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.330870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.530870 (E_RNA) where: Base-Base interactions energy: -577.293 where: short stacking energy: -227.276 Base-Backbone interact. energy: -0.411 local terms energy: -257.826986 where: bonds (distance) C4'-P energy: -49.937 bonds (distance) P-C4' energy: -52.162 flat angles C4'-P-C4' energy: -55.386 flat angles P-C4'-P energy: -32.758 tors. eta vs tors. theta energy: -67.584 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: 5, replica: 8 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -900.937890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.937890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.937890 (E_RNA) where: Base-Base interactions energy: -492.589 where: short stacking energy: -226.239 Base-Backbone interact. energy: -1.356 local terms energy: -271.993089 where: bonds (distance) C4'-P energy: -54.773 bonds (distance) P-C4' energy: -50.506 flat angles C4'-P-C4' energy: -52.262 flat angles P-C4'-P energy: -43.349 tors. eta vs tors. theta energy: -71.103 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: 6, replica: 3 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -868.580976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.580976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.380976 (E_RNA) where: Base-Base interactions energy: -495.717 where: short stacking energy: -229.543 Base-Backbone interact. energy: 0.087 local terms energy: -239.751048 where: bonds (distance) C4'-P energy: -43.325 bonds (distance) P-C4' energy: -59.325 flat angles C4'-P-C4' energy: -47.944 flat angles P-C4'-P energy: -28.709 tors. eta vs tors. theta energy: -60.447 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: 7, replica: 6 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -794.475528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.475528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.475528 (E_RNA) where: Base-Base interactions energy: -417.290 where: short stacking energy: -171.244 Base-Backbone interact. energy: -0.430 local terms energy: -241.755888 where: bonds (distance) C4'-P energy: -47.157 bonds (distance) P-C4' energy: -62.203 flat angles C4'-P-C4' energy: -50.690 flat angles P-C4'-P energy: -34.167 tors. eta vs tors. theta energy: -47.538 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -727.063026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.063026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.463026 (E_RNA) where: Base-Base interactions energy: -377.501 where: short stacking energy: -142.816 Base-Backbone interact. energy: -3.073 local terms energy: -216.889504 where: bonds (distance) C4'-P energy: -47.137 bonds (distance) P-C4' energy: -57.058 flat angles C4'-P-C4' energy: -52.959 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: -38.116 Dist. restrs. and SS energy: -129.600 (S_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: 42 Temperature: 1.300000 Total energy: -687.322686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.322686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.122686 (E_RNA) where: Base-Base interactions energy: -356.477 where: short stacking energy: -143.932 Base-Backbone interact. energy: 2.713 local terms energy: -218.358530 where: bonds (distance) C4'-P energy: -48.887 bonds (distance) P-C4' energy: -44.775 flat angles C4'-P-C4' energy: -50.894 flat angles P-C4'-P energy: -32.892 tors. eta vs tors. theta energy: -40.911 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -670.296840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.296840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.296840 (E_RNA) where: Base-Base interactions energy: -366.521 where: short stacking energy: -158.626 Base-Backbone interact. energy: 0.251 local terms energy: -187.027651 where: bonds (distance) C4'-P energy: -45.654 bonds (distance) P-C4' energy: -37.743 flat angles C4'-P-C4' energy: -57.622 flat angles P-C4'-P energy: -18.412 tors. eta vs tors. theta energy: -27.598 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -1022.999162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.999162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.199162 (E_RNA) where: Base-Base interactions energy: -591.380 where: short stacking energy: -258.053 Base-Backbone interact. energy: 2.246 local terms energy: -297.065647 where: bonds (distance) C4'-P energy: -57.883 bonds (distance) P-C4' energy: -62.340 flat angles C4'-P-C4' energy: -66.811 flat angles P-C4'-P energy: -38.236 tors. eta vs tors. theta energy: -71.795 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: 2, replica: 1 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -962.430231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.430231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.630231 (E_RNA) where: Base-Base interactions energy: -545.709 where: short stacking energy: -254.243 Base-Backbone interact. energy: -1.862 local terms energy: -278.058880 where: bonds (distance) C4'-P energy: -42.427 bonds (distance) P-C4' energy: -58.705 flat angles C4'-P-C4' energy: -61.874 flat angles P-C4'-P energy: -36.380 tors. eta vs tors. theta energy: -78.672 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -975.183814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.183814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.383814 (E_RNA) where: Base-Base interactions energy: -564.689 where: short stacking energy: -250.903 Base-Backbone interact. energy: -2.547 local terms energy: -271.147896 where: bonds (distance) C4'-P energy: -42.999 bonds (distance) P-C4' energy: -51.401 flat angles C4'-P-C4' energy: -62.785 flat angles P-C4'-P energy: -38.358 tors. eta vs tors. theta energy: -75.605 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: 4, replica: 4 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -1033.451941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.451941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.251941 (E_RNA) where: Base-Base interactions energy: -635.388 where: short stacking energy: -237.916 Base-Backbone interact. energy: -2.535 local terms energy: -262.329546 where: bonds (distance) C4'-P energy: -53.852 bonds (distance) P-C4' energy: -50.419 flat angles C4'-P-C4' energy: -56.592 flat angles P-C4'-P energy: -36.211 tors. eta vs tors. theta energy: -65.256 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: 8 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -898.389948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.389948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.389948 (E_RNA) where: Base-Base interactions energy: -497.719 where: short stacking energy: -225.806 Base-Backbone interact. energy: -1.649 local terms energy: -264.021920 where: bonds (distance) C4'-P energy: -54.317 bonds (distance) P-C4' energy: -55.316 flat angles C4'-P-C4' energy: -50.454 flat angles P-C4'-P energy: -38.267 tors. eta vs tors. theta energy: -65.668 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: 6, replica: 3 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -852.448289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.448289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.648289 (E_RNA) where: Base-Base interactions energy: -465.128 where: short stacking energy: -208.576 Base-Backbone interact. energy: -0.460 local terms energy: -250.060479 where: bonds (distance) C4'-P energy: -49.822 bonds (distance) P-C4' energy: -49.547 flat angles C4'-P-C4' energy: -60.617 flat angles P-C4'-P energy: -39.246 tors. eta vs tors. theta energy: -50.828 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: 7, replica: 6 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -793.819571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.819571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.019571 (E_RNA) where: Base-Base interactions energy: -430.500 where: short stacking energy: -184.172 Base-Backbone interact. energy: -2.962 local terms energy: -223.557157 where: bonds (distance) C4'-P energy: -39.860 bonds (distance) P-C4' energy: -51.734 flat angles C4'-P-C4' energy: -53.180 flat angles P-C4'-P energy: -29.360 tors. eta vs tors. theta energy: -49.422 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -745.993183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.993183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.193183 (E_RNA) where: Base-Base interactions energy: -397.045 where: short stacking energy: -169.158 Base-Backbone interact. energy: -1.612 local terms energy: -219.535662 where: bonds (distance) C4'-P energy: -47.915 bonds (distance) P-C4' energy: -45.405 flat angles C4'-P-C4' energy: -61.553 flat angles P-C4'-P energy: -25.628 tors. eta vs tors. theta energy: -39.035 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: 2 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -707.800248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.800248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.200248 (E_RNA) where: Base-Base interactions energy: -386.430 where: short stacking energy: -156.153 Base-Backbone interact. energy: -1.088 local terms energy: -199.682365 where: bonds (distance) C4'-P energy: -35.064 bonds (distance) P-C4' energy: -52.853 flat angles C4'-P-C4' energy: -39.045 flat angles P-C4'-P energy: -30.296 tors. eta vs tors. theta energy: -42.424 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -678.572687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.572687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.572687 (E_RNA) where: Base-Base interactions energy: -345.000 where: short stacking energy: -150.026 Base-Backbone interact. energy: 0.067 local terms energy: -207.639270 where: bonds (distance) C4'-P energy: -34.103 bonds (distance) P-C4' energy: -60.201 flat angles C4'-P-C4' energy: -46.209 flat angles P-C4'-P energy: -34.713 tors. eta vs tors. theta energy: -32.414 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -1021.452630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.452630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.652630 (E_RNA) where: Base-Base interactions energy: -595.554 where: short stacking energy: -257.088 Base-Backbone interact. energy: -1.932 local terms energy: -287.166811 where: bonds (distance) C4'-P energy: -51.677 bonds (distance) P-C4' energy: -56.107 flat angles C4'-P-C4' energy: -63.594 flat angles P-C4'-P energy: -44.978 tors. eta vs tors. theta energy: -70.811 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: 2, replica: 1 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -984.810303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.810303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.810303 (E_RNA) where: Base-Base interactions energy: -564.853 where: short stacking energy: -273.364 Base-Backbone interact. energy: -1.926 local terms energy: -283.031693 where: bonds (distance) C4'-P energy: -46.040 bonds (distance) P-C4' energy: -58.098 flat angles C4'-P-C4' energy: -61.801 flat angles P-C4'-P energy: -39.674 tors. eta vs tors. theta energy: -77.419 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: 3, replica: 4 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -1025.567773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.567773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.767773 (E_RNA) where: Base-Base interactions energy: -618.671 where: short stacking energy: -244.912 Base-Backbone interact. energy: 1.366 local terms energy: -271.462741 where: bonds (distance) C4'-P energy: -59.833 bonds (distance) P-C4' energy: -50.064 flat angles C4'-P-C4' energy: -61.097 flat angles P-C4'-P energy: -31.012 tors. eta vs tors. theta energy: -69.457 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: 4, replica: 10 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -935.658729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.658729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.458729 (E_RNA) where: Base-Base interactions energy: -543.864 where: short stacking energy: -237.813 Base-Backbone interact. energy: -1.675 local terms energy: -256.919538 where: bonds (distance) C4'-P energy: -48.455 bonds (distance) P-C4' energy: -45.442 flat angles C4'-P-C4' energy: -64.567 flat angles P-C4'-P energy: -31.252 tors. eta vs tors. theta energy: -67.203 Dist. restrs. and SS energy: -133.200 (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: 44 Temperature: 1.100000 Total energy: -899.606397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.606397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.806397 (E_RNA) where: Base-Base interactions energy: -496.881 where: short stacking energy: -229.558 Base-Backbone interact. energy: -0.550 local terms energy: -265.375972 where: bonds (distance) C4'-P energy: -51.707 bonds (distance) P-C4' energy: -48.841 flat angles C4'-P-C4' energy: -58.786 flat angles P-C4'-P energy: -34.256 tors. eta vs tors. theta energy: -71.785 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: 6, replica: 8 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -871.296239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.296239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.096239 (E_RNA) where: Base-Base interactions energy: -493.199 where: short stacking energy: -215.016 Base-Backbone interact. energy: -1.838 local terms energy: -243.059442 where: bonds (distance) C4'-P energy: -52.878 bonds (distance) P-C4' energy: -34.633 flat angles C4'-P-C4' energy: -57.084 flat angles P-C4'-P energy: -33.221 tors. eta vs tors. theta energy: -65.244 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: 5 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -793.499971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.499971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.499971 (E_RNA) where: Base-Base interactions energy: -439.029 where: short stacking energy: -184.773 Base-Backbone interact. energy: -1.479 local terms energy: -226.992712 where: bonds (distance) C4'-P energy: -44.743 bonds (distance) P-C4' energy: -55.340 flat angles C4'-P-C4' energy: -45.154 flat angles P-C4'-P energy: -30.406 tors. eta vs tors. theta energy: -51.350 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: 44 Temperature: 1.250000 Total energy: -763.958892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.958892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.158892 (E_RNA) where: Base-Base interactions energy: -421.225 where: short stacking energy: -178.101 Base-Backbone interact. energy: -0.818 local terms energy: -205.116076 where: bonds (distance) C4'-P energy: -36.804 bonds (distance) P-C4' energy: -49.238 flat angles C4'-P-C4' energy: -45.282 flat angles P-C4'-P energy: -28.321 tors. eta vs tors. theta energy: -45.470 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: 9, replica: 7 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -707.394541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.394541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.594541 (E_RNA) where: Base-Base interactions energy: -353.801 where: short stacking energy: -149.268 Base-Backbone interact. energy: 0.932 local terms energy: -235.725196 where: bonds (distance) C4'-P energy: -43.417 bonds (distance) P-C4' energy: -54.544 flat angles C4'-P-C4' energy: -53.788 flat angles P-C4'-P energy: -43.936 tors. eta vs tors. theta energy: -40.040 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -650.918998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.918998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.718998 (E_RNA) where: Base-Base interactions energy: -351.262 where: short stacking energy: -145.265 Base-Backbone interact. energy: -1.428 local terms energy: -192.028890 where: bonds (distance) C4'-P energy: -43.502 bonds (distance) P-C4' energy: -38.342 flat angles C4'-P-C4' energy: -41.817 flat angles P-C4'-P energy: -25.045 tors. eta vs tors. theta energy: -43.323 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -1017.521269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.521269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.721269 (E_RNA) where: Base-Base interactions energy: -597.109 where: short stacking energy: -242.803 Base-Backbone interact. energy: -0.051 local terms energy: -283.560719 where: bonds (distance) C4'-P energy: -58.566 bonds (distance) P-C4' energy: -60.652 flat angles C4'-P-C4' energy: -62.927 flat angles P-C4'-P energy: -40.194 tors. eta vs tors. theta energy: -61.222 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: 2, replica: 4 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -1062.203507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.203507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.403507 (E_RNA) where: Base-Base interactions energy: -644.316 where: short stacking energy: -263.356 Base-Backbone interact. energy: 0.916 local terms energy: -282.002566 where: bonds (distance) C4'-P energy: -56.371 bonds (distance) P-C4' energy: -56.259 flat angles C4'-P-C4' energy: -54.534 flat angles P-C4'-P energy: -42.436 tors. eta vs tors. theta energy: -72.404 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: 3, replica: 1 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -960.682776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.682776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.882776 (E_RNA) where: Base-Base interactions energy: -537.415 where: short stacking energy: -254.220 Base-Backbone interact. energy: 1.650 local terms energy: -288.117742 where: bonds (distance) C4'-P energy: -51.445 bonds (distance) P-C4' energy: -61.140 flat angles C4'-P-C4' energy: -57.355 flat angles P-C4'-P energy: -45.013 tors. eta vs tors. theta energy: -73.165 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -921.707764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.707764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.707764 (E_RNA) where: Base-Base interactions energy: -509.757 where: short stacking energy: -232.191 Base-Backbone interact. energy: -0.792 local terms energy: -276.158482 where: bonds (distance) C4'-P energy: -54.818 bonds (distance) P-C4' energy: -55.588 flat angles C4'-P-C4' energy: -59.409 flat angles P-C4'-P energy: -39.815 tors. eta vs tors. theta energy: -66.528 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: 5, replica: 3 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -883.391423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.391423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.991423 (E_RNA) where: Base-Base interactions energy: -488.859 where: short stacking energy: -221.288 Base-Backbone interact. energy: 1.275 local terms energy: -264.407586 where: bonds (distance) C4'-P energy: -46.526 bonds (distance) P-C4' energy: -50.699 flat angles C4'-P-C4' energy: -61.897 flat angles P-C4'-P energy: -38.256 tors. eta vs tors. theta energy: -67.029 Dist. restrs. and SS energy: -131.400 (S_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: 45 Temperature: 1.150000 Total energy: -901.109806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.109806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.309806 (E_RNA) where: Base-Base interactions energy: -516.843 where: short stacking energy: -230.715 Base-Backbone interact. energy: -0.330 local terms energy: -247.136434 where: bonds (distance) C4'-P energy: -44.796 bonds (distance) P-C4' energy: -36.941 flat angles C4'-P-C4' energy: -51.307 flat angles P-C4'-P energy: -39.822 tors. eta vs tors. theta energy: -74.270 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: 5 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -783.196892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.196892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.796892 (E_RNA) where: Base-Base interactions energy: -409.951 where: short stacking energy: -180.700 Base-Backbone interact. energy: 1.390 local terms energy: -243.235971 where: bonds (distance) C4'-P energy: -47.779 bonds (distance) P-C4' energy: -60.851 flat angles C4'-P-C4' energy: -55.734 flat angles P-C4'-P energy: -30.216 tors. eta vs tors. theta energy: -48.655 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -780.683170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.683170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.483170 (E_RNA) where: Base-Base interactions energy: -395.021 where: short stacking energy: -163.137 Base-Backbone interact. energy: -0.629 local terms energy: -251.832803 where: bonds (distance) C4'-P energy: -50.427 bonds (distance) P-C4' energy: -54.263 flat angles C4'-P-C4' energy: -58.392 flat angles P-C4'-P energy: -35.268 tors. eta vs tors. theta energy: -53.483 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -694.508510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.508510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.308510 (E_RNA) where: Base-Base interactions energy: -369.496 where: short stacking energy: -174.726 Base-Backbone interact. energy: -0.927 local terms energy: -208.885757 where: bonds (distance) C4'-P energy: -44.618 bonds (distance) P-C4' energy: -38.752 flat angles C4'-P-C4' energy: -54.385 flat angles P-C4'-P energy: -31.118 tors. eta vs tors. theta energy: -40.013 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -635.919244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.919244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.319244 (E_RNA) where: Base-Base interactions energy: -317.663 where: short stacking energy: -130.773 Base-Backbone interact. energy: 1.518 local terms energy: -208.174602 where: bonds (distance) C4'-P energy: -50.075 bonds (distance) P-C4' energy: -52.179 flat angles C4'-P-C4' energy: -44.801 flat angles P-C4'-P energy: -31.841 tors. eta vs tors. theta energy: -29.278 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -1067.081025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.081025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.881025 (E_RNA) where: Base-Base interactions energy: -661.111 where: short stacking energy: -271.881 Base-Backbone interact. energy: -0.471 local terms energy: -272.298493 where: bonds (distance) C4'-P energy: -48.393 bonds (distance) P-C4' energy: -54.252 flat angles C4'-P-C4' energy: -56.519 flat angles P-C4'-P energy: -41.909 tors. eta vs tors. theta energy: -71.225 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -1018.562121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.562121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.762121 (E_RNA) where: Base-Base interactions energy: -608.389 where: short stacking energy: -242.183 Base-Backbone interact. energy: 1.550 local terms energy: -274.923452 where: bonds (distance) C4'-P energy: -52.466 bonds (distance) P-C4' energy: -52.005 flat angles C4'-P-C4' energy: -67.789 flat angles P-C4'-P energy: -36.915 tors. eta vs tors. theta energy: -65.749 Dist. restrs. and SS energy: -136.800 (S_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: 46 Temperature: 1.000000 Total energy: -944.853049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.853049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.053049 (E_RNA) where: Base-Base interactions energy: -525.864 where: short stacking energy: -250.350 Base-Backbone interact. energy: -1.293 local terms energy: -280.896801 where: bonds (distance) C4'-P energy: -53.385 bonds (distance) P-C4' energy: -53.944 flat angles C4'-P-C4' energy: -57.370 flat angles P-C4'-P energy: -47.416 tors. eta vs tors. theta energy: -68.781 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: 10 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -903.050620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.050620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.250620 (E_RNA) where: Base-Base interactions energy: -492.540 where: short stacking energy: -223.599 Base-Backbone interact. energy: -0.572 local terms energy: -273.138309 where: bonds (distance) C4'-P energy: -56.319 bonds (distance) P-C4' energy: -47.033 flat angles C4'-P-C4' energy: -56.075 flat angles P-C4'-P energy: -44.998 tors. eta vs tors. theta energy: -68.713 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: 5, replica: 3 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -880.392048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.392048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.592048 (E_RNA) where: Base-Base interactions energy: -494.904 where: short stacking energy: -210.618 Base-Backbone interact. energy: -1.172 local terms energy: -247.516431 where: bonds (distance) C4'-P energy: -48.675 bonds (distance) P-C4' energy: -39.959 flat angles C4'-P-C4' energy: -58.992 flat angles P-C4'-P energy: -39.941 tors. eta vs tors. theta energy: -59.949 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: 6, replica: 8 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -870.852689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.852689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.652689 (E_RNA) where: Base-Base interactions energy: -472.563 where: short stacking energy: -223.754 Base-Backbone interact. energy: -1.506 local terms energy: -263.583937 where: bonds (distance) C4'-P energy: -54.574 bonds (distance) P-C4' energy: -47.952 flat angles C4'-P-C4' energy: -62.036 flat angles P-C4'-P energy: -37.051 tors. eta vs tors. theta energy: -61.971 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: 7, replica: 6 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -805.899567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.899567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.299567 (E_RNA) where: Base-Base interactions energy: -437.886 where: short stacking energy: -179.234 Base-Backbone interact. energy: -0.264 local terms energy: -238.149423 where: bonds (distance) C4'-P energy: -49.195 bonds (distance) P-C4' energy: -55.294 flat angles C4'-P-C4' energy: -59.518 flat angles P-C4'-P energy: -34.016 tors. eta vs tors. theta energy: -40.126 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -757.941163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.941163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.141163 (E_RNA) where: Base-Base interactions energy: -412.587 where: short stacking energy: -167.184 Base-Backbone interact. energy: -2.990 local terms energy: -214.563469 where: bonds (distance) C4'-P energy: -39.891 bonds (distance) P-C4' energy: -53.410 flat angles C4'-P-C4' energy: -52.358 flat angles P-C4'-P energy: -30.427 tors. eta vs tors. theta energy: -38.477 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: 2 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -693.396362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.396362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.796362 (E_RNA) where: Base-Base interactions energy: -354.744 where: short stacking energy: -135.292 Base-Backbone interact. energy: -1.046 local terms energy: -208.005806 where: bonds (distance) C4'-P energy: -52.857 bonds (distance) P-C4' energy: -51.039 flat angles C4'-P-C4' energy: -43.152 flat angles P-C4'-P energy: -30.158 tors. eta vs tors. theta energy: -30.799 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -651.892878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.892878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.092878 (E_RNA) where: Base-Base interactions energy: -352.137 where: short stacking energy: -150.841 Base-Backbone interact. energy: 1.250 local terms energy: -200.206416 where: bonds (distance) C4'-P energy: -38.216 bonds (distance) P-C4' energy: -50.130 flat angles C4'-P-C4' energy: -54.624 flat angles P-C4'-P energy: -25.271 tors. eta vs tors. theta energy: -31.966 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -1071.139848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.139848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.739848 (E_RNA) where: Base-Base interactions energy: -646.841 where: short stacking energy: -269.981 Base-Backbone interact. energy: -0.945 local terms energy: -291.954494 where: bonds (distance) C4'-P energy: -57.739 bonds (distance) P-C4' energy: -56.981 flat angles C4'-P-C4' energy: -65.567 flat angles P-C4'-P energy: -38.167 tors. eta vs tors. theta energy: -73.500 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. 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: -1029.402711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.402711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.602711 (E_RNA) where: Base-Base interactions energy: -609.590 where: short stacking energy: -247.285 Base-Backbone interact. energy: -2.201 local terms energy: -280.810922 where: bonds (distance) C4'-P energy: -48.384 bonds (distance) P-C4' energy: -58.987 flat angles C4'-P-C4' energy: -63.337 flat angles P-C4'-P energy: -37.956 tors. eta vs tors. theta energy: -72.148 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: 3, replica: 1 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -952.988876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.988876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.988876 (E_RNA) where: Base-Base interactions energy: -530.289 where: short stacking energy: -236.179 Base-Backbone interact. energy: -1.617 local terms energy: -286.082686 where: bonds (distance) C4'-P energy: -59.393 bonds (distance) P-C4' energy: -55.014 flat angles C4'-P-C4' energy: -57.225 flat angles P-C4'-P energy: -44.579 tors. eta vs tors. theta energy: -69.872 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: 4, replica: 3 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -916.413715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.413715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.613715 (E_RNA) where: Base-Base interactions energy: -507.628 where: short stacking energy: -221.556 Base-Backbone interact. energy: -1.880 local terms energy: -270.105696 where: bonds (distance) C4'-P energy: -50.069 bonds (distance) P-C4' energy: -50.275 flat angles C4'-P-C4' energy: -58.108 flat angles P-C4'-P energy: -46.817 tors. eta vs tors. theta energy: -64.836 Dist. restrs. and SS energy: -136.800 (S_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: 47 Temperature: 1.100000 Total energy: -879.458093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.458093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.458093 (E_RNA) where: Base-Base interactions energy: -504.352 where: short stacking energy: -221.194 Base-Backbone interact. energy: 1.683 local terms energy: -241.788701 where: bonds (distance) C4'-P energy: -52.655 bonds (distance) P-C4' energy: -46.294 flat angles C4'-P-C4' energy: -56.489 flat angles P-C4'-P energy: -29.379 tors. eta vs tors. theta energy: -56.972 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: 47 Temperature: 1.150000 Total energy: -824.682727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.682727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.882727 (E_RNA) where: Base-Base interactions energy: -441.607 where: short stacking energy: -195.287 Base-Backbone interact. energy: -0.325 local terms energy: -245.950441 where: bonds (distance) C4'-P energy: -44.686 bonds (distance) P-C4' energy: -47.265 flat angles C4'-P-C4' energy: -61.785 flat angles P-C4'-P energy: -35.294 tors. eta vs tors. theta energy: -56.920 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: 7, replica: 8 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -818.961751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.961751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.161751 (E_RNA) where: Base-Base interactions energy: -444.342 where: short stacking energy: -201.953 Base-Backbone interact. energy: -1.404 local terms energy: -236.415647 where: bonds (distance) C4'-P energy: -24.875 bonds (distance) P-C4' energy: -47.448 flat angles C4'-P-C4' energy: -60.226 flat angles P-C4'-P energy: -42.098 tors. eta vs tors. theta energy: -61.768 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: 8, replica: 2 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -747.265702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.265702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.465702 (E_RNA) where: Base-Base interactions energy: -417.860 where: short stacking energy: -175.090 Base-Backbone interact. energy: 2.264 local terms energy: -203.870163 where: bonds (distance) C4'-P energy: -46.857 bonds (distance) P-C4' energy: -37.475 flat angles C4'-P-C4' energy: -54.249 flat angles P-C4'-P energy: -30.680 tors. eta vs tors. theta energy: -34.610 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: 5 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -733.740631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.740631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.940631 (E_RNA) where: Base-Base interactions energy: -411.949 where: short stacking energy: -159.536 Base-Backbone interact. energy: 0.855 local terms energy: -194.846155 where: bonds (distance) C4'-P energy: -42.364 bonds (distance) P-C4' energy: -38.944 flat angles C4'-P-C4' energy: -46.445 flat angles P-C4'-P energy: -23.561 tors. eta vs tors. theta energy: -43.532 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: 47 Temperature: 1.350000 Total energy: -575.710569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.710569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.910569 (E_RNA) where: Base-Base interactions energy: -293.237 where: short stacking energy: -127.535 Base-Backbone interact. energy: -2.330 local terms energy: -179.343239 where: bonds (distance) C4'-P energy: -34.207 bonds (distance) P-C4' energy: -51.681 flat angles C4'-P-C4' energy: -52.673 flat angles P-C4'-P energy: -14.645 tors. eta vs tors. theta energy: -26.138 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: 4 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -1082.171951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.171951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.371951 (E_RNA) where: Base-Base interactions energy: -646.436 where: short stacking energy: -262.864 Base-Backbone interact. energy: -1.163 local terms energy: -297.772916 where: bonds (distance) C4'-P energy: -62.956 bonds (distance) P-C4' energy: -56.433 flat angles C4'-P-C4' energy: -62.174 flat angles P-C4'-P energy: -37.767 tors. eta vs tors. theta energy: -78.443 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. 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: -1024.214090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.214090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.214090 (E_RNA) where: Base-Base interactions energy: -617.741 where: short stacking energy: -251.115 Base-Backbone interact. energy: -1.015 local terms energy: -270.457879 where: bonds (distance) C4'-P energy: -46.977 bonds (distance) P-C4' energy: -48.735 flat angles C4'-P-C4' energy: -63.919 flat angles P-C4'-P energy: -43.412 tors. eta vs tors. theta energy: -67.416 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: 1 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -932.691535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.691535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.291535 (E_RNA) where: Base-Base interactions energy: -507.222 where: short stacking energy: -239.402 Base-Backbone interact. energy: -0.189 local terms energy: -293.881474 where: bonds (distance) C4'-P energy: -55.286 bonds (distance) P-C4' energy: -57.918 flat angles C4'-P-C4' energy: -58.260 flat angles P-C4'-P energy: -44.596 tors. eta vs tors. theta energy: -77.822 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: 4, replica: 3 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -903.472406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.472406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.672406 (E_RNA) where: Base-Base interactions energy: -491.378 where: short stacking energy: -235.876 Base-Backbone interact. energy: 0.102 local terms energy: -275.396102 where: bonds (distance) C4'-P energy: -49.879 bonds (distance) P-C4' energy: -49.561 flat angles C4'-P-C4' energy: -62.316 flat angles P-C4'-P energy: -44.764 tors. eta vs tors. theta energy: -68.875 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: 5, replica: 10 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -885.767883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.767883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.567883 (E_RNA) where: Base-Base interactions energy: -521.078 where: short stacking energy: -234.172 Base-Backbone interact. energy: 2.371 local terms energy: -233.860598 where: bonds (distance) C4'-P energy: -41.090 bonds (distance) P-C4' energy: -47.935 flat angles C4'-P-C4' energy: -52.365 flat angles P-C4'-P energy: -28.685 tors. eta vs tors. theta energy: -63.785 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: 6, replica: 6 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -813.004210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.004210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.004210 (E_RNA) where: Base-Base interactions energy: -454.970 where: short stacking energy: -188.581 Base-Backbone interact. energy: 2.323 local terms energy: -225.357174 where: bonds (distance) C4'-P energy: -51.904 bonds (distance) P-C4' energy: -51.823 flat angles C4'-P-C4' energy: -42.945 flat angles P-C4'-P energy: -29.289 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: 2 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -751.941885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.941885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.941885 (E_RNA) where: Base-Base interactions energy: -409.009 where: short stacking energy: -155.294 Base-Backbone interact. energy: 0.746 local terms energy: -208.678976 where: bonds (distance) C4'-P energy: -42.345 bonds (distance) P-C4' energy: -43.355 flat angles C4'-P-C4' energy: -59.563 flat angles P-C4'-P energy: -26.588 tors. eta vs tors. theta energy: -36.828 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: 8, replica: 8 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -803.219949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.219949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.019949 (E_RNA) where: Base-Base interactions energy: -458.043 where: short stacking energy: -185.328 Base-Backbone interact. energy: -0.330 local terms energy: -211.646249 where: bonds (distance) C4'-P energy: -39.921 bonds (distance) P-C4' energy: -44.766 flat angles C4'-P-C4' energy: -47.114 flat angles P-C4'-P energy: -36.245 tors. eta vs tors. theta energy: -43.600 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: 9, replica: 5 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -745.581044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.581044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.981044 (E_RNA) where: Base-Base interactions energy: -415.461 where: short stacking energy: -167.950 Base-Backbone interact. energy: -1.246 local terms energy: -199.273391 where: bonds (distance) C4'-P energy: -52.043 bonds (distance) P-C4' energy: -47.920 flat angles C4'-P-C4' energy: -37.259 flat angles P-C4'-P energy: -22.286 tors. eta vs tors. theta energy: -39.764 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -635.447679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.447679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.247679 (E_RNA) where: Base-Base interactions energy: -346.024 where: short stacking energy: -136.923 Base-Backbone interact. energy: -0.953 local terms energy: -191.270755 where: bonds (distance) C4'-P energy: -47.164 bonds (distance) P-C4' energy: -49.220 flat angles C4'-P-C4' energy: -32.961 flat angles P-C4'-P energy: -30.350 tors. eta vs tors. theta energy: -31.575 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: 4 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -1082.813144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.813144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.813144 (E_RNA) where: Base-Base interactions energy: -652.473 where: short stacking energy: -243.255 Base-Backbone interact. energy: -1.169 local terms energy: -294.171460 where: bonds (distance) C4'-P energy: -51.168 bonds (distance) P-C4' energy: -59.242 flat angles C4'-P-C4' energy: -66.182 flat angles P-C4'-P energy: -42.984 tors. eta vs tors. theta energy: -74.596 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: 2, replica: 9 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -1037.852450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.852450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.852450 (E_RNA) where: Base-Base interactions energy: -623.276 where: short stacking energy: -269.444 Base-Backbone interact. energy: -0.967 local terms energy: -278.609586 where: bonds (distance) C4'-P energy: -53.240 bonds (distance) P-C4' energy: -53.871 flat angles C4'-P-C4' energy: -62.878 flat angles P-C4'-P energy: -41.902 tors. eta vs tors. theta energy: -66.719 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: 3, replica: 1 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -972.484637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.484637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.684637 (E_RNA) where: Base-Base interactions energy: -554.558 where: short stacking energy: -251.074 Base-Backbone interact. energy: -1.340 local terms energy: -279.785992 where: bonds (distance) C4'-P energy: -58.070 bonds (distance) P-C4' energy: -55.051 flat angles C4'-P-C4' energy: -58.152 flat angles P-C4'-P energy: -41.857 tors. eta vs tors. theta energy: -66.655 Dist. restrs. and SS energy: -136.800 (S_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: 49 Temperature: 1.050000 Total energy: -903.665493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.665493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.865493 (E_RNA) where: Base-Base interactions energy: -475.214 where: short stacking energy: -224.756 Base-Backbone interact. energy: 0.682 local terms energy: -292.333031 where: bonds (distance) C4'-P energy: -60.958 bonds (distance) P-C4' energy: -53.974 flat angles C4'-P-C4' energy: -63.728 flat angles P-C4'-P energy: -42.819 tors. eta vs tors. theta energy: -70.854 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -907.706313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.706313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.706313 (E_RNA) where: Base-Base interactions energy: -513.400 where: short stacking energy: -241.308 Base-Backbone interact. energy: -1.142 local terms energy: -258.164358 where: bonds (distance) C4'-P energy: -48.313 bonds (distance) P-C4' energy: -51.950 flat angles C4'-P-C4' energy: -56.338 flat angles P-C4'-P energy: -34.396 tors. eta vs tors. theta energy: -67.167 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: 6, replica: 6 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -844.466384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.466384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.466384 (E_RNA) where: Base-Base interactions energy: -473.016 where: short stacking energy: -232.756 Base-Backbone interact. energy: -1.925 local terms energy: -234.526142 where: bonds (distance) C4'-P energy: -48.984 bonds (distance) P-C4' energy: -45.262 flat angles C4'-P-C4' energy: -50.269 flat angles P-C4'-P energy: -33.907 tors. eta vs tors. theta energy: -56.104 Dist. restrs. and SS energy: -135.000 (S_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: 49 Temperature: 1.200000 Total energy: -755.459655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.459655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.459655 (E_RNA) where: Base-Base interactions energy: -388.932 where: short stacking energy: -171.971 Base-Backbone interact. energy: 0.454 local terms energy: -240.981405 where: bonds (distance) C4'-P energy: -49.704 bonds (distance) P-C4' energy: -55.155 flat angles C4'-P-C4' energy: -56.080 flat angles P-C4'-P energy: -31.369 tors. eta vs tors. theta energy: -48.673 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: 5 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -730.421609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.421609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.621609 (E_RNA) where: Base-Base interactions energy: -382.978 where: short stacking energy: -165.294 Base-Backbone interact. energy: -0.850 local terms energy: -218.794016 where: bonds (distance) C4'-P energy: -40.946 bonds (distance) P-C4' energy: -46.823 flat angles C4'-P-C4' energy: -58.390 flat angles P-C4'-P energy: -38.610 tors. eta vs tors. theta energy: -34.026 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: 49 Temperature: 1.300000 Total energy: -813.260668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.260668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.460668 (E_RNA) where: Base-Base interactions energy: -467.025 where: short stacking energy: -195.242 Base-Backbone interact. energy: 0.451 local terms energy: -218.886641 where: bonds (distance) C4'-P energy: -49.800 bonds (distance) P-C4' energy: -40.692 flat angles C4'-P-C4' energy: -47.045 flat angles P-C4'-P energy: -33.305 tors. eta vs tors. theta energy: -48.044 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: 49 Temperature: 1.350000 Total energy: -647.539251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.539251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.739251 (E_RNA) where: Base-Base interactions energy: -346.783 where: short stacking energy: -146.171 Base-Backbone interact. energy: -0.569 local terms energy: -190.387399 where: bonds (distance) C4'-P energy: -46.359 bonds (distance) P-C4' energy: -47.397 flat angles C4'-P-C4' energy: -51.211 flat angles P-C4'-P energy: -16.862 tors. eta vs tors. theta energy: -28.558 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -1094.657188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.657188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.857188 (E_RNA) where: Base-Base interactions energy: -651.379 where: short stacking energy: -264.643 Base-Backbone interact. energy: -1.378 local terms energy: -305.100877 where: bonds (distance) C4'-P energy: -57.815 bonds (distance) P-C4' energy: -58.645 flat angles C4'-P-C4' energy: -71.203 flat angles P-C4'-P energy: -39.702 tors. eta vs tors. theta energy: -77.737 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: 2, replica: 9 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -1029.271969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.271969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.471969 (E_RNA) where: Base-Base interactions energy: -602.418 where: short stacking energy: -266.057 Base-Backbone interact. energy: -1.008 local terms energy: -289.046544 where: bonds (distance) C4'-P energy: -51.294 bonds (distance) P-C4' energy: -53.750 flat angles C4'-P-C4' energy: -63.580 flat angles P-C4'-P energy: -44.701 tors. eta vs tors. theta energy: -75.721 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: 1 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -981.995165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.995165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.195165 (E_RNA) where: Base-Base interactions energy: -542.155 where: short stacking energy: -243.269 Base-Backbone interact. energy: -0.259 local terms energy: -302.781418 where: bonds (distance) C4'-P energy: -64.810 bonds (distance) P-C4' energy: -55.911 flat angles C4'-P-C4' energy: -69.282 flat angles P-C4'-P energy: -42.721 tors. eta vs tors. theta energy: -70.057 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: 4, replica: 10 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -909.694273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.694273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.694273 (E_RNA) where: Base-Base interactions energy: -492.791 where: short stacking energy: -230.144 Base-Backbone interact. energy: -0.086 local terms energy: -281.817226 where: bonds (distance) C4'-P energy: -57.477 bonds (distance) P-C4' energy: -53.065 flat angles C4'-P-C4' energy: -60.296 flat angles P-C4'-P energy: -44.500 tors. eta vs tors. theta energy: -66.480 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: 5, replica: 3 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -872.363202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.363202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.163202 (E_RNA) where: Base-Base interactions energy: -481.605 where: short stacking energy: -200.619 Base-Backbone interact. energy: -2.012 local terms energy: -255.546733 where: bonds (distance) C4'-P energy: -45.751 bonds (distance) P-C4' energy: -54.487 flat angles C4'-P-C4' energy: -58.921 flat angles P-C4'-P energy: -45.055 tors. eta vs tors. theta energy: -51.333 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -836.798084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.798084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.798084 (E_RNA) where: Base-Base interactions energy: -466.863 where: short stacking energy: -196.423 Base-Backbone interact. energy: -1.425 local terms energy: -233.510780 where: bonds (distance) C4'-P energy: -44.825 bonds (distance) P-C4' energy: -49.173 flat angles C4'-P-C4' energy: -55.511 flat angles P-C4'-P energy: -37.403 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: 7, replica: 5 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -809.158774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.158774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.358774 (E_RNA) where: Base-Base interactions energy: -449.462 where: short stacking energy: -185.604 Base-Backbone interact. energy: -1.562 local terms energy: -221.334788 where: bonds (distance) C4'-P energy: -50.238 bonds (distance) P-C4' energy: -48.598 flat angles C4'-P-C4' energy: -45.087 flat angles P-C4'-P energy: -35.236 tors. eta vs tors. theta energy: -42.175 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: 8, replica: 2 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -771.392081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.392081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.992081 (E_RNA) where: Base-Base interactions energy: -404.356 where: short stacking energy: -185.475 Base-Backbone interact. energy: -0.017 local terms energy: -235.619128 where: bonds (distance) C4'-P energy: -51.350 bonds (distance) P-C4' energy: -50.990 flat angles C4'-P-C4' energy: -53.164 flat angles P-C4'-P energy: -28.728 tors. eta vs tors. theta energy: -51.388 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -820.851717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.851717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.051717 (E_RNA) where: Base-Base interactions energy: -471.418 where: short stacking energy: -208.114 Base-Backbone interact. energy: 2.942 local terms energy: -215.576198 where: bonds (distance) C4'-P energy: -48.909 bonds (distance) P-C4' energy: -42.581 flat angles C4'-P-C4' energy: -49.449 flat angles P-C4'-P energy: -23.458 tors. eta vs tors. theta energy: -51.179 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: 10, replica: 7 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -712.111597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.111597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.911597 (E_RNA) where: Base-Base interactions energy: -364.823 where: short stacking energy: -149.991 Base-Backbone interact. energy: -0.564 local terms energy: -213.524961 where: bonds (distance) C4'-P energy: -52.354 bonds (distance) P-C4' energy: -48.780 flat angles C4'-P-C4' energy: -47.282 flat angles P-C4'-P energy: -24.998 tors. eta vs tors. theta energy: -40.111 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -1094.169753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.169753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.169753 (E_RNA) where: Base-Base interactions energy: -654.099 where: short stacking energy: -267.234 Base-Backbone interact. energy: -2.755 local terms energy: -302.315854 where: bonds (distance) C4'-P energy: -54.000 bonds (distance) P-C4' energy: -63.055 flat angles C4'-P-C4' energy: -70.740 flat angles P-C4'-P energy: -42.105 tors. eta vs tors. theta energy: -72.417 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: 2, replica: 9 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -1024.458260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.458260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.458260 (E_RNA) where: Base-Base interactions energy: -596.414 where: short stacking energy: -259.062 Base-Backbone interact. energy: -1.870 local terms energy: -291.173450 where: bonds (distance) C4'-P energy: -54.804 bonds (distance) P-C4' energy: -53.494 flat angles C4'-P-C4' energy: -61.815 flat angles P-C4'-P energy: -39.570 tors. eta vs tors. theta energy: -81.491 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: 3, replica: 1 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -954.502699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.502699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.502699 (E_RNA) where: Base-Base interactions energy: -549.350 where: short stacking energy: -251.790 Base-Backbone interact. energy: -0.674 local terms energy: -269.479448 where: bonds (distance) C4'-P energy: -51.726 bonds (distance) P-C4' energy: -54.816 flat angles C4'-P-C4' energy: -51.907 flat angles P-C4'-P energy: -33.737 tors. eta vs tors. theta energy: -77.294 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: 4, replica: 10 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -915.139411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.139411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.339411 (E_RNA) where: Base-Base interactions energy: -521.434 where: short stacking energy: -231.529 Base-Backbone interact. energy: -2.971 local terms energy: -253.934050 where: bonds (distance) C4'-P energy: -39.154 bonds (distance) P-C4' energy: -53.518 flat angles C4'-P-C4' energy: -62.026 flat angles P-C4'-P energy: -34.127 tors. eta vs tors. theta energy: -65.108 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: 5, replica: 3 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -883.375399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.375399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.175399 (E_RNA) where: Base-Base interactions energy: -489.213 where: short stacking energy: -220.055 Base-Backbone interact. energy: -0.226 local terms energy: -260.736716 where: bonds (distance) C4'-P energy: -52.127 bonds (distance) P-C4' energy: -56.771 flat angles C4'-P-C4' energy: -53.236 flat angles P-C4'-P energy: -40.497 tors. eta vs tors. theta energy: -58.106 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -851.277751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.277751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.077751 (E_RNA) where: Base-Base interactions energy: -458.140 where: short stacking energy: -197.759 Base-Backbone interact. energy: 0.235 local terms energy: -260.172247 where: bonds (distance) C4'-P energy: -59.754 bonds (distance) P-C4' energy: -54.610 flat angles C4'-P-C4' energy: -50.860 flat angles P-C4'-P energy: -33.263 tors. eta vs tors. theta energy: -61.685 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: 7, replica: 6 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -816.902236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.902236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.902236 (E_RNA) where: Base-Base interactions energy: -432.334 where: short stacking energy: -194.749 Base-Backbone interact. energy: -0.118 local terms energy: -249.450592 where: bonds (distance) C4'-P energy: -44.181 bonds (distance) P-C4' energy: -56.457 flat angles C4'-P-C4' energy: -49.458 flat angles P-C4'-P energy: -47.219 tors. eta vs tors. theta energy: -52.136 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: 8, replica: 8 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -817.068582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.068582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.868582 (E_RNA) where: Base-Base interactions energy: -431.676 where: short stacking energy: -195.707 Base-Backbone interact. energy: -1.347 local terms energy: -250.846089 where: bonds (distance) C4'-P energy: -50.497 bonds (distance) P-C4' energy: -49.987 flat angles C4'-P-C4' energy: -53.681 flat angles P-C4'-P energy: -32.756 tors. eta vs tors. theta energy: -63.925 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: 9, replica: 2 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -789.089824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.089824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.689824 (E_RNA) where: Base-Base interactions energy: -437.442 where: short stacking energy: -185.658 Base-Backbone interact. energy: 0.102 local terms energy: -220.349275 where: bonds (distance) C4'-P energy: -42.821 bonds (distance) P-C4' energy: -49.177 flat angles C4'-P-C4' energy: -47.719 flat angles P-C4'-P energy: -28.513 tors. eta vs tors. theta energy: -52.119 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: 10, replica: 7 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -734.204213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.204213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.004213 (E_RNA) where: Base-Base interactions energy: -406.787 where: short stacking energy: -164.957 Base-Backbone interact. energy: 1.761 local terms energy: -195.978691 where: bonds (distance) C4'-P energy: -33.748 bonds (distance) P-C4' energy: -43.093 flat angles C4'-P-C4' energy: -44.622 flat angles P-C4'-P energy: -35.789 tors. eta vs tors. theta energy: -38.727 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -1075.632529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.632529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.632529 (E_RNA) where: Base-Base interactions energy: -659.265 where: short stacking energy: -255.553 Base-Backbone interact. energy: -3.010 local terms energy: -278.356994 where: bonds (distance) C4'-P energy: -46.098 bonds (distance) P-C4' energy: -55.244 flat angles C4'-P-C4' energy: -64.028 flat angles P-C4'-P energy: -39.624 tors. eta vs tors. theta energy: -73.363 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: 2, replica: 9 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -1013.296921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.296921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.496921 (E_RNA) where: Base-Base interactions energy: -613.170 where: short stacking energy: -249.852 Base-Backbone interact. energy: 0.937 local terms energy: -264.264113 where: bonds (distance) C4'-P energy: -55.084 bonds (distance) P-C4' energy: -50.596 flat angles C4'-P-C4' energy: -51.074 flat angles P-C4'-P energy: -37.626 tors. eta vs tors. theta energy: -69.885 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: 3, replica: 1 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -973.960616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.960616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.160616 (E_RNA) where: Base-Base interactions energy: -575.679 where: short stacking energy: -234.006 Base-Backbone interact. energy: 1.602 local terms energy: -263.083978 where: bonds (distance) C4'-P energy: -60.267 bonds (distance) P-C4' energy: -47.352 flat angles C4'-P-C4' energy: -63.362 flat angles P-C4'-P energy: -32.476 tors. eta vs tors. theta energy: -59.628 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: 4, replica: 10 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -928.185566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.185566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.985566 (E_RNA) where: Base-Base interactions energy: -528.333 where: short stacking energy: -222.914 Base-Backbone interact. energy: -1.003 local terms energy: -265.649573 where: bonds (distance) C4'-P energy: -49.503 bonds (distance) P-C4' energy: -53.137 flat angles C4'-P-C4' energy: -64.508 flat angles P-C4'-P energy: -36.293 tors. eta vs tors. theta energy: -62.209 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: 5, replica: 3 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -879.472187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.472187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.272187 (E_RNA) where: Base-Base interactions energy: -483.201 where: short stacking energy: -227.374 Base-Backbone interact. energy: -0.485 local terms energy: -262.585795 where: bonds (distance) C4'-P energy: -50.477 bonds (distance) P-C4' energy: -58.070 flat angles C4'-P-C4' energy: -55.541 flat angles P-C4'-P energy: -29.379 tors. eta vs tors. theta energy: -69.120 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -871.012880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.012880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.212880 (E_RNA) where: Base-Base interactions energy: -488.593 where: short stacking energy: -210.139 Base-Backbone interact. energy: 0.019 local terms energy: -245.639004 where: bonds (distance) C4'-P energy: -47.854 bonds (distance) P-C4' energy: -48.816 flat angles C4'-P-C4' energy: -54.041 flat angles P-C4'-P energy: -34.354 tors. eta vs tors. theta energy: -60.574 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: 7, replica: 6 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -830.630694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.630694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.830694 (E_RNA) where: Base-Base interactions energy: -446.857 where: short stacking energy: -199.017 Base-Backbone interact. energy: -1.082 local terms energy: -245.891579 where: bonds (distance) C4'-P energy: -48.583 bonds (distance) P-C4' energy: -52.457 flat angles C4'-P-C4' energy: -51.914 flat angles P-C4'-P energy: -40.636 tors. eta vs tors. theta energy: -52.302 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: 8, replica: 8 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -786.591918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.591918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.391918 (E_RNA) where: Base-Base interactions energy: -420.357 where: short stacking energy: -171.033 Base-Backbone interact. energy: 0.038 local terms energy: -233.073262 where: bonds (distance) C4'-P energy: -53.057 bonds (distance) P-C4' energy: -47.649 flat angles C4'-P-C4' energy: -56.130 flat angles P-C4'-P energy: -32.711 tors. eta vs tors. theta energy: -43.526 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -783.613970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.613970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.213970 (E_RNA) where: Base-Base interactions energy: -425.599 where: short stacking energy: -172.000 Base-Backbone interact. energy: -0.545 local terms energy: -226.069688 where: bonds (distance) C4'-P energy: -44.772 bonds (distance) P-C4' energy: -47.257 flat angles C4'-P-C4' energy: -53.934 flat angles P-C4'-P energy: -36.463 tors. eta vs tors. theta energy: -43.642 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: 10, replica: 2 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -746.888527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.888527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.888527 (E_RNA) where: Base-Base interactions energy: -389.953 where: short stacking energy: -150.129 Base-Backbone interact. energy: 2.992 local terms energy: -224.927508 where: bonds (distance) C4'-P energy: -43.593 bonds (distance) P-C4' energy: -51.951 flat angles C4'-P-C4' energy: -50.371 flat angles P-C4'-P energy: -35.420 tors. eta vs tors. theta energy: -43.592 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: 1, replica: 4 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -1073.402397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.402397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.602397 (E_RNA) where: Base-Base interactions energy: -648.887 where: short stacking energy: -263.154 Base-Backbone interact. energy: -1.101 local terms energy: -286.613506 where: bonds (distance) C4'-P energy: -54.731 bonds (distance) P-C4' energy: -62.440 flat angles C4'-P-C4' energy: -61.396 flat angles P-C4'-P energy: -36.210 tors. eta vs tors. theta energy: -71.836 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. 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: -1040.512880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.512880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.512880 (E_RNA) where: Base-Base interactions energy: -616.202 where: short stacking energy: -247.820 Base-Backbone interact. energy: -1.355 local terms energy: -287.956249 where: bonds (distance) C4'-P energy: -53.388 bonds (distance) P-C4' energy: -62.843 flat angles C4'-P-C4' energy: -60.493 flat angles P-C4'-P energy: -40.878 tors. eta vs tors. theta energy: -70.354 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: 3, replica: 1 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -974.820007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.820007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.020007 (E_RNA) where: Base-Base interactions energy: -579.425 where: short stacking energy: -238.393 Base-Backbone interact. energy: -0.053 local terms energy: -258.541573 where: bonds (distance) C4'-P energy: -44.979 bonds (distance) P-C4' energy: -46.607 flat angles C4'-P-C4' energy: -63.132 flat angles P-C4'-P energy: -31.510 tors. eta vs tors. theta energy: -72.313 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: 4, replica: 3 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -896.549893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.549893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.549893 (E_RNA) where: Base-Base interactions energy: -491.086 where: short stacking energy: -215.856 Base-Backbone interact. energy: -0.683 local terms energy: -269.781140 where: bonds (distance) C4'-P energy: -55.765 bonds (distance) P-C4' energy: -51.704 flat angles C4'-P-C4' energy: -58.467 flat angles P-C4'-P energy: -40.100 tors. eta vs tors. theta energy: -63.744 Dist. restrs. and SS energy: -135.000 (S_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: 53 Temperature: 1.100000 Total energy: -916.972302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.972302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.972302 (E_RNA) where: Base-Base interactions energy: -507.732 where: short stacking energy: -233.809 Base-Backbone interact. energy: -1.142 local terms energy: -273.098370 where: bonds (distance) C4'-P energy: -49.171 bonds (distance) P-C4' energy: -57.810 flat angles C4'-P-C4' energy: -54.556 flat angles P-C4'-P energy: -37.236 tors. eta vs tors. theta energy: -74.326 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: 6, replica: 5 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -899.532883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.532883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.132883 (E_RNA) where: Base-Base interactions energy: -518.276 where: short stacking energy: -220.311 Base-Backbone interact. energy: -2.104 local terms energy: -247.752395 where: bonds (distance) C4'-P energy: -45.940 bonds (distance) P-C4' energy: -52.216 flat angles C4'-P-C4' energy: -49.108 flat angles P-C4'-P energy: -36.829 tors. eta vs tors. theta energy: -63.659 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: 7, replica: 6 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -807.314258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.314258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.114258 (E_RNA) where: Base-Base interactions energy: -433.060 where: short stacking energy: -191.039 Base-Backbone interact. energy: -0.019 local terms energy: -241.035148 where: bonds (distance) C4'-P energy: -48.964 bonds (distance) P-C4' energy: -45.972 flat angles C4'-P-C4' energy: -57.606 flat angles P-C4'-P energy: -32.672 tors. eta vs tors. theta energy: -55.821 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: 8, replica: 8 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -794.499495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.499495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.499495 (E_RNA) where: Base-Base interactions energy: -432.914 where: short stacking energy: -203.044 Base-Backbone interact. energy: -2.681 local terms energy: -223.904464 where: bonds (distance) C4'-P energy: -39.518 bonds (distance) P-C4' energy: -53.961 flat angles C4'-P-C4' energy: -41.568 flat angles P-C4'-P energy: -28.540 tors. eta vs tors. theta energy: -60.317 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -757.173623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.173623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.773623 (E_RNA) where: Base-Base interactions energy: -406.871 where: short stacking energy: -183.508 Base-Backbone interact. energy: -0.230 local terms energy: -218.672411 where: bonds (distance) C4'-P energy: -42.174 bonds (distance) P-C4' energy: -44.975 flat angles C4'-P-C4' energy: -54.300 flat angles P-C4'-P energy: -28.509 tors. eta vs tors. theta energy: -48.714 Dist. restrs. and SS energy: -131.400 (S_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: 53 Temperature: 1.350000 Total energy: -738.761365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.761365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.161365 (E_RNA) where: Base-Base interactions energy: -376.122 where: short stacking energy: -159.251 Base-Backbone interact. energy: -1.848 local terms energy: -231.190915 where: bonds (distance) C4'-P energy: -51.689 bonds (distance) P-C4' energy: -38.801 flat angles C4'-P-C4' energy: -56.997 flat angles P-C4'-P energy: -37.160 tors. eta vs tors. theta energy: -46.543 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -1070.822952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.822952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.022952 (E_RNA) where: Base-Base interactions energy: -634.414 where: short stacking energy: -261.010 Base-Backbone interact. energy: -0.791 local terms energy: -298.818867 where: bonds (distance) C4'-P energy: -56.434 bonds (distance) P-C4' energy: -57.310 flat angles C4'-P-C4' energy: -65.193 flat angles P-C4'-P energy: -41.464 tors. eta vs tors. theta energy: -78.418 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -1026.936890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.936890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.936890 (E_RNA) where: Base-Base interactions energy: -606.417 where: short stacking energy: -248.235 Base-Backbone interact. energy: -0.829 local terms energy: -284.691146 where: bonds (distance) C4'-P energy: -59.920 bonds (distance) P-C4' energy: -54.315 flat angles C4'-P-C4' energy: -56.734 flat angles P-C4'-P energy: -39.037 tors. eta vs tors. theta energy: -74.685 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: 3, replica: 3 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -936.058828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.058828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.058828 (E_RNA) where: Base-Base interactions energy: -526.794 where: short stacking energy: -245.614 Base-Backbone interact. energy: -0.329 local terms energy: -273.935821 where: bonds (distance) C4'-P energy: -53.859 bonds (distance) P-C4' energy: -56.505 flat angles C4'-P-C4' energy: -50.593 flat angles P-C4'-P energy: -38.113 tors. eta vs tors. theta energy: -74.865 Dist. restrs. and SS energy: -135.000 (S_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: 54 Temperature: 1.050000 Total energy: -956.410487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.410487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.410487 (E_RNA) where: Base-Base interactions energy: -559.904 where: short stacking energy: -218.944 Base-Backbone interact. energy: 0.082 local terms energy: -261.587826 where: bonds (distance) C4'-P energy: -50.982 bonds (distance) P-C4' energy: -50.508 flat angles C4'-P-C4' energy: -59.690 flat angles P-C4'-P energy: -40.591 tors. eta vs tors. theta energy: -59.816 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -913.750457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.750457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.750457 (E_RNA) where: Base-Base interactions energy: -510.487 where: short stacking energy: -235.549 Base-Backbone interact. energy: -1.574 local terms energy: -266.689451 where: bonds (distance) C4'-P energy: -60.002 bonds (distance) P-C4' energy: -52.233 flat angles C4'-P-C4' energy: -56.766 flat angles P-C4'-P energy: -31.878 tors. eta vs tors. theta energy: -65.811 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: 6, replica: 10 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -861.301748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.301748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.301748 (E_RNA) where: Base-Base interactions energy: -463.006 where: short stacking energy: -207.194 Base-Backbone interact. energy: -0.602 local terms energy: -262.693863 where: bonds (distance) C4'-P energy: -53.115 bonds (distance) P-C4' energy: -51.566 flat angles C4'-P-C4' energy: -64.331 flat angles P-C4'-P energy: -33.580 tors. eta vs tors. theta energy: -60.101 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: 7, replica: 6 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -828.294018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.294018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.494018 (E_RNA) where: Base-Base interactions energy: -452.712 where: short stacking energy: -192.223 Base-Backbone interact. energy: -0.662 local terms energy: -238.120188 where: bonds (distance) C4'-P energy: -51.076 bonds (distance) P-C4' energy: -49.598 flat angles C4'-P-C4' energy: -46.792 flat angles P-C4'-P energy: -31.564 tors. eta vs tors. theta energy: -59.090 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: 8, replica: 8 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -786.060277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.060277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.860277 (E_RNA) where: Base-Base interactions energy: -431.158 where: short stacking energy: -192.587 Base-Backbone interact. energy: -0.375 local terms energy: -221.327427 where: bonds (distance) C4'-P energy: -44.543 bonds (distance) P-C4' energy: -42.236 flat angles C4'-P-C4' energy: -50.810 flat angles P-C4'-P energy: -33.069 tors. eta vs tors. theta energy: -50.669 Dist. restrs. and SS energy: -133.200 (S_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: -758.492426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.492426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.692426 (E_RNA) where: Base-Base interactions energy: -396.853 where: short stacking energy: -163.264 Base-Backbone interact. energy: -0.249 local terms energy: -224.590270 where: bonds (distance) C4'-P energy: -44.516 bonds (distance) P-C4' energy: -47.593 flat angles C4'-P-C4' energy: -52.368 flat angles P-C4'-P energy: -35.330 tors. eta vs tors. theta energy: -44.784 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: 7 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -756.673753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.673753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.873753 (E_RNA) where: Base-Base interactions energy: -415.427 where: short stacking energy: -171.329 Base-Backbone interact. energy: -0.835 local terms energy: -203.611763 where: bonds (distance) C4'-P energy: -37.914 bonds (distance) P-C4' energy: -40.586 flat angles C4'-P-C4' energy: -52.667 flat angles P-C4'-P energy: -33.426 tors. eta vs tors. theta energy: -39.019 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: 1, replica: 4 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -1075.434449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.434449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.634449 (E_RNA) where: Base-Base interactions energy: -656.300 where: short stacking energy: -257.945 Base-Backbone interact. energy: -0.845 local terms energy: -281.489332 where: bonds (distance) C4'-P energy: -54.863 bonds (distance) P-C4' energy: -58.963 flat angles C4'-P-C4' energy: -59.145 flat angles P-C4'-P energy: -35.154 tors. eta vs tors. theta energy: -73.364 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: 2, replica: 9 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -1028.744789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.744789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.744789 (E_RNA) where: Base-Base interactions energy: -601.046 where: short stacking energy: -256.196 Base-Backbone interact. energy: 0.767 local terms energy: -293.465910 where: bonds (distance) C4'-P energy: -63.504 bonds (distance) P-C4' energy: -63.859 flat angles C4'-P-C4' energy: -54.315 flat angles P-C4'-P energy: -44.216 tors. eta vs tors. theta energy: -67.571 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: 3, replica: 3 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -898.916618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.916618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.116618 (E_RNA) where: Base-Base interactions energy: -492.162 where: short stacking energy: -228.063 Base-Backbone interact. energy: 0.043 local terms energy: -269.997407 where: bonds (distance) C4'-P energy: -51.806 bonds (distance) P-C4' energy: -47.099 flat angles C4'-P-C4' energy: -64.202 flat angles P-C4'-P energy: -41.087 tors. eta vs tors. theta energy: -65.804 Dist. restrs. and SS energy: -136.800 (S_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: 55 Temperature: 1.050000 Total energy: -926.205865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.205865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.805865 (E_RNA) where: Base-Base interactions energy: -534.875 where: short stacking energy: -224.127 Base-Backbone interact. energy: -1.271 local terms energy: -258.660239 where: bonds (distance) C4'-P energy: -49.349 bonds (distance) P-C4' energy: -45.999 flat angles C4'-P-C4' energy: -57.248 flat angles P-C4'-P energy: -35.785 tors. eta vs tors. theta energy: -70.279 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: 5, replica: 5 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -908.394787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.394787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.394787 (E_RNA) where: Base-Base interactions energy: -510.363 where: short stacking energy: -234.524 Base-Backbone interact. energy: -1.654 local terms energy: -261.377465 where: bonds (distance) C4'-P energy: -46.898 bonds (distance) P-C4' energy: -52.865 flat angles C4'-P-C4' energy: -54.107 flat angles P-C4'-P energy: -35.051 tors. eta vs tors. theta energy: -72.457 Dist. restrs. and SS energy: -135.000 (S_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: 55 Temperature: 1.150000 Total energy: -866.349857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.349857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.349857 (E_RNA) where: Base-Base interactions energy: -484.354 where: short stacking energy: -217.617 Base-Backbone interact. energy: 1.346 local terms energy: -248.341119 where: bonds (distance) C4'-P energy: -42.537 bonds (distance) P-C4' energy: -55.173 flat angles C4'-P-C4' energy: -53.491 flat angles P-C4'-P energy: -35.032 tors. eta vs tors. theta energy: -62.108 Dist. restrs. and SS energy: -135.000 (S_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: 55 Temperature: 1.200000 Total energy: -818.996747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.996747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.196747 (E_RNA) where: Base-Base interactions energy: -442.156 where: short stacking energy: -177.665 Base-Backbone interact. energy: -0.561 local terms energy: -239.479421 where: bonds (distance) C4'-P energy: -52.151 bonds (distance) P-C4' energy: -50.292 flat angles C4'-P-C4' energy: -55.783 flat angles P-C4'-P energy: -28.611 tors. eta vs tors. theta energy: -52.643 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: 8, replica: 8 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -790.879641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.879641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.079641 (E_RNA) where: Base-Base interactions energy: -418.779 where: short stacking energy: -176.430 Base-Backbone interact. energy: -1.398 local terms energy: -233.903031 where: bonds (distance) C4'-P energy: -47.496 bonds (distance) P-C4' energy: -44.386 flat angles C4'-P-C4' energy: -57.796 flat angles P-C4'-P energy: -37.024 tors. eta vs tors. theta energy: -47.200 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: 9, replica: 2 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -757.966474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.966474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.566474 (E_RNA) where: Base-Base interactions energy: -406.298 where: short stacking energy: -159.592 Base-Backbone interact. energy: -3.045 local terms energy: -217.222979 where: bonds (distance) C4'-P energy: -49.745 bonds (distance) P-C4' energy: -48.008 flat angles C4'-P-C4' energy: -36.785 flat angles P-C4'-P energy: -39.405 tors. eta vs tors. theta energy: -43.280 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: 10, replica: 7 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -744.571381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.571381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.571381 (E_RNA) where: Base-Base interactions energy: -400.165 where: short stacking energy: -165.241 Base-Backbone interact. energy: -0.488 local terms energy: -208.918860 where: bonds (distance) C4'-P energy: -43.666 bonds (distance) P-C4' energy: -45.116 flat angles C4'-P-C4' energy: -50.517 flat angles P-C4'-P energy: -29.030 tors. eta vs tors. theta energy: -40.589 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: 1, replica: 4 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -1087.068819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.068819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.268819 (E_RNA) where: Base-Base interactions energy: -658.241 where: short stacking energy: -267.669 Base-Backbone interact. energy: -2.136 local terms energy: -289.891799 where: bonds (distance) C4'-P energy: -50.034 bonds (distance) P-C4' energy: -60.047 flat angles C4'-P-C4' energy: -59.682 flat angles P-C4'-P energy: -45.349 tors. eta vs tors. theta energy: -74.779 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -1021.740569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.740569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.740569 (E_RNA) where: Base-Base interactions energy: -617.524 where: short stacking energy: -246.074 Base-Backbone interact. energy: -0.632 local terms energy: -268.584296 where: bonds (distance) C4'-P energy: -52.577 bonds (distance) P-C4' energy: -53.349 flat angles C4'-P-C4' energy: -54.990 flat angles P-C4'-P energy: -42.147 tors. eta vs tors. theta energy: -65.521 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: 3, replica: 1 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -945.240723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.240723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.040723 (E_RNA) where: Base-Base interactions energy: -545.382 where: short stacking energy: -231.685 Base-Backbone interact. energy: -1.149 local terms energy: -265.509954 where: bonds (distance) C4'-P energy: -48.542 bonds (distance) P-C4' energy: -59.070 flat angles C4'-P-C4' energy: -51.780 flat angles P-C4'-P energy: -33.404 tors. eta vs tors. theta energy: -72.714 Dist. restrs. and SS energy: -133.200 (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: 56 Temperature: 1.050000 Total energy: -908.908589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.908589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.108589 (E_RNA) where: Base-Base interactions energy: -488.083 where: short stacking energy: -224.400 Base-Backbone interact. energy: -0.270 local terms energy: -283.756122 where: bonds (distance) C4'-P energy: -59.061 bonds (distance) P-C4' energy: -57.986 flat angles C4'-P-C4' energy: -61.839 flat angles P-C4'-P energy: -40.221 tors. eta vs tors. theta energy: -64.649 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: 5, replica: 5 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -915.194974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.194974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.394974 (E_RNA) where: Base-Base interactions energy: -512.970 where: short stacking energy: -228.098 Base-Backbone interact. energy: -0.851 local terms energy: -264.574299 where: bonds (distance) C4'-P energy: -45.537 bonds (distance) P-C4' energy: -50.765 flat angles C4'-P-C4' energy: -61.830 flat angles P-C4'-P energy: -37.827 tors. eta vs tors. theta energy: -68.616 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: 6, replica: 10 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -840.106868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.106868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.906868 (E_RNA) where: Base-Base interactions energy: -467.509 where: short stacking energy: -207.681 Base-Backbone interact. energy: -0.956 local terms energy: -238.441437 where: bonds (distance) C4'-P energy: -41.596 bonds (distance) P-C4' energy: -45.303 flat angles C4'-P-C4' energy: -56.364 flat angles P-C4'-P energy: -37.919 tors. eta vs tors. theta energy: -57.259 Dist. restrs. and SS energy: -133.200 (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: 56 Temperature: 1.200000 Total energy: -838.604410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.604410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.404410 (E_RNA) where: Base-Base interactions energy: -443.116 where: short stacking energy: -181.830 Base-Backbone interact. energy: -0.855 local terms energy: -261.433143 where: bonds (distance) C4'-P energy: -56.116 bonds (distance) P-C4' energy: -62.316 flat angles C4'-P-C4' energy: -56.495 flat angles P-C4'-P energy: -38.951 tors. eta vs tors. theta energy: -47.556 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: 8, replica: 8 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -773.312752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.312752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.912752 (E_RNA) where: Base-Base interactions energy: -405.497 where: short stacking energy: -161.178 Base-Backbone interact. energy: 1.896 local terms energy: -238.311760 where: bonds (distance) C4'-P energy: -52.683 bonds (distance) P-C4' energy: -54.247 flat angles C4'-P-C4' energy: -52.204 flat angles P-C4'-P energy: -35.137 tors. eta vs tors. theta energy: -44.041 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: 9, replica: 7 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -764.746430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.746430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.346430 (E_RNA) where: Base-Base interactions energy: -409.795 where: short stacking energy: -167.005 Base-Backbone interact. energy: -0.331 local terms energy: -223.220651 where: bonds (distance) C4'-P energy: -46.688 bonds (distance) P-C4' energy: -58.400 flat angles C4'-P-C4' energy: -42.977 flat angles P-C4'-P energy: -28.973 tors. eta vs tors. theta energy: -46.183 Dist. restrs. and SS energy: -131.400 (S_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: 56 Temperature: 1.350000 Total energy: -738.676395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.676395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.476395 (E_RNA) where: Base-Base interactions energy: -387.680 where: short stacking energy: -174.564 Base-Backbone interact. energy: 1.562 local terms energy: -219.358819 where: bonds (distance) C4'-P energy: -44.360 bonds (distance) P-C4' energy: -43.159 flat angles C4'-P-C4' energy: -42.901 flat angles P-C4'-P energy: -34.304 tors. eta vs tors. theta energy: -54.635 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -1075.514730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.514730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.714730 (E_RNA) where: Base-Base interactions energy: -644.679 where: short stacking energy: -272.298 Base-Backbone interact. energy: -1.934 local terms energy: -292.101198 where: bonds (distance) C4'-P energy: -52.582 bonds (distance) P-C4' energy: -64.701 flat angles C4'-P-C4' energy: -59.846 flat angles P-C4'-P energy: -40.719 tors. eta vs tors. theta energy: -74.253 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: 2, replica: 9 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -1028.741775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.741775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.741775 (E_RNA) where: Base-Base interactions energy: -601.958 where: short stacking energy: -234.392 Base-Backbone interact. energy: 0.150 local terms energy: -291.933712 where: bonds (distance) C4'-P energy: -53.607 bonds (distance) P-C4' energy: -61.105 flat angles C4'-P-C4' energy: -58.084 flat angles P-C4'-P energy: -46.272 tors. eta vs tors. theta energy: -72.866 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: 3, replica: 1 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -966.540692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.540692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.540692 (E_RNA) where: Base-Base interactions energy: -558.191 where: short stacking energy: -226.605 Base-Backbone interact. energy: -0.908 local terms energy: -272.442095 where: bonds (distance) C4'-P energy: -49.239 bonds (distance) P-C4' energy: -57.008 flat angles C4'-P-C4' energy: -62.624 flat angles P-C4'-P energy: -34.526 tors. eta vs tors. theta energy: -69.044 Dist. restrs. and SS energy: -135.000 (S_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: 57 Temperature: 1.050000 Total energy: -941.676082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.676082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.876082 (E_RNA) where: Base-Base interactions energy: -514.589 where: short stacking energy: -235.785 Base-Backbone interact. energy: -0.429 local terms energy: -289.858119 where: bonds (distance) C4'-P energy: -57.502 bonds (distance) P-C4' energy: -57.578 flat angles C4'-P-C4' energy: -59.632 flat angles P-C4'-P energy: -38.656 tors. eta vs tors. theta energy: -76.489 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: 5, replica: 3 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -868.950503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.950503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.950503 (E_RNA) where: Base-Base interactions energy: -469.483 where: short stacking energy: -216.114 Base-Backbone interact. energy: -0.910 local terms energy: -263.557447 where: bonds (distance) C4'-P energy: -53.017 bonds (distance) P-C4' energy: -56.421 flat angles C4'-P-C4' energy: -53.554 flat angles P-C4'-P energy: -38.575 tors. eta vs tors. theta energy: -61.990 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: 6, replica: 6 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -823.295321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.295321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.495321 (E_RNA) where: Base-Base interactions energy: -455.304 where: short stacking energy: -186.712 Base-Backbone interact. energy: -0.600 local terms energy: -230.590461 where: bonds (distance) C4'-P energy: -37.011 bonds (distance) P-C4' energy: -53.081 flat angles C4'-P-C4' energy: -47.800 flat angles P-C4'-P energy: -35.681 tors. eta vs tors. theta energy: -57.017 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: 7, replica: 10 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -826.168675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.168675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.168675 (E_RNA) where: Base-Base interactions energy: -432.151 where: short stacking energy: -199.559 Base-Backbone interact. energy: -1.226 local terms energy: -257.791696 where: bonds (distance) C4'-P energy: -57.230 bonds (distance) P-C4' energy: -55.843 flat angles C4'-P-C4' energy: -51.750 flat angles P-C4'-P energy: -43.024 tors. eta vs tors. theta energy: -49.945 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: 8 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -787.561441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.561441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.561441 (E_RNA) where: Base-Base interactions energy: -420.975 where: short stacking energy: -184.334 Base-Backbone interact. energy: -0.401 local terms energy: -231.185261 where: bonds (distance) C4'-P energy: -47.835 bonds (distance) P-C4' energy: -54.103 flat angles C4'-P-C4' energy: -52.673 flat angles P-C4'-P energy: -29.510 tors. eta vs tors. theta energy: -47.063 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: 9, replica: 7 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -756.195605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.195605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.995605 (E_RNA) where: Base-Base interactions energy: -414.506 where: short stacking energy: -165.546 Base-Backbone interact. energy: -0.564 local terms energy: -207.926022 where: bonds (distance) C4'-P energy: -44.652 bonds (distance) P-C4' energy: -44.139 flat angles C4'-P-C4' energy: -40.135 flat angles P-C4'-P energy: -29.653 tors. eta vs tors. theta energy: -49.346 Dist. restrs. and SS energy: -133.200 (S_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: 57 Temperature: 1.350000 Total energy: -728.423552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.423552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.623552 (E_RNA) where: Base-Base interactions energy: -389.696 where: short stacking energy: -164.549 Base-Backbone interact. energy: 0.682 local terms energy: -211.609568 where: bonds (distance) C4'-P energy: -49.235 bonds (distance) P-C4' energy: -43.859 flat angles C4'-P-C4' energy: -44.273 flat angles P-C4'-P energy: -25.435 tors. eta vs tors. theta energy: -48.808 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -1080.984220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.984220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.984220 (E_RNA) where: Base-Base interactions energy: -650.774 where: short stacking energy: -266.875 Base-Backbone interact. energy: -0.744 local terms energy: -294.466221 where: bonds (distance) C4'-P energy: -55.919 bonds (distance) P-C4' energy: -53.593 flat angles C4'-P-C4' energy: -66.264 flat angles P-C4'-P energy: -39.417 tors. eta vs tors. theta energy: -79.273 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: 9 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -1061.780288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.780288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.780288 (E_RNA) where: Base-Base interactions energy: -650.847 where: short stacking energy: -256.385 Base-Backbone interact. energy: -1.815 local terms energy: -274.118529 where: bonds (distance) C4'-P energy: -51.246 bonds (distance) P-C4' energy: -48.434 flat angles C4'-P-C4' energy: -61.932 flat angles P-C4'-P energy: -37.370 tors. eta vs tors. theta energy: -75.137 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: 3, replica: 1 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -964.402022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.402022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.602022 (E_RNA) where: Base-Base interactions energy: -563.327 where: short stacking energy: -231.138 Base-Backbone interact. energy: -1.437 local terms energy: -262.838000 where: bonds (distance) C4'-P energy: -58.714 bonds (distance) P-C4' energy: -51.004 flat angles C4'-P-C4' energy: -54.573 flat angles P-C4'-P energy: -37.652 tors. eta vs tors. theta energy: -60.896 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: 4, replica: 5 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -912.589557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.589557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.189557 (E_RNA) where: Base-Base interactions energy: -511.369 where: short stacking energy: -237.598 Base-Backbone interact. energy: -0.479 local terms energy: -269.342161 where: bonds (distance) C4'-P energy: -51.388 bonds (distance) P-C4' energy: -48.159 flat angles C4'-P-C4' energy: -56.199 flat angles P-C4'-P energy: -36.341 tors. eta vs tors. theta energy: -77.255 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -864.952617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.952617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.552617 (E_RNA) where: Base-Base interactions energy: -470.781 where: short stacking energy: -218.084 Base-Backbone interact. energy: -0.728 local terms energy: -262.043169 where: bonds (distance) C4'-P energy: -51.102 bonds (distance) P-C4' energy: -56.138 flat angles C4'-P-C4' energy: -53.289 flat angles P-C4'-P energy: -36.912 tors. eta vs tors. theta energy: -64.602 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: 6, replica: 6 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -845.829362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.829362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.029362 (E_RNA) where: Base-Base interactions energy: -460.099 where: short stacking energy: -197.209 Base-Backbone interact. energy: -1.194 local terms energy: -247.737190 where: bonds (distance) C4'-P energy: -57.321 bonds (distance) P-C4' energy: -56.619 flat angles C4'-P-C4' energy: -42.171 flat angles P-C4'-P energy: -36.940 tors. eta vs tors. theta energy: -54.686 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: 7, replica: 10 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -847.200435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.200435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.000435 (E_RNA) where: Base-Base interactions energy: -464.106 where: short stacking energy: -214.291 Base-Backbone interact. energy: 1.719 local terms energy: -251.613333 where: bonds (distance) C4'-P energy: -51.544 bonds (distance) P-C4' energy: -43.987 flat angles C4'-P-C4' energy: -55.593 flat angles P-C4'-P energy: -44.508 tors. eta vs tors. theta energy: -55.981 Dist. restrs. and SS energy: -133.200 (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: 58 Temperature: 1.250000 Total energy: -785.687416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.687416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.887416 (E_RNA) where: Base-Base interactions energy: -422.059 where: short stacking energy: -187.160 Base-Backbone interact. energy: -1.465 local terms energy: -234.363106 where: bonds (distance) C4'-P energy: -40.620 bonds (distance) P-C4' energy: -47.511 flat angles C4'-P-C4' energy: -56.792 flat angles P-C4'-P energy: -30.058 tors. eta vs tors. theta energy: -59.382 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: 2 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -751.207228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.207228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.207228 (E_RNA) where: Base-Base interactions energy: -401.699 where: short stacking energy: -178.511 Base-Backbone interact. energy: 2.091 local terms energy: -216.598439 where: bonds (distance) C4'-P energy: -46.059 bonds (distance) P-C4' energy: -48.768 flat angles C4'-P-C4' energy: -48.624 flat angles P-C4'-P energy: -22.912 tors. eta vs tors. theta energy: -50.236 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: 58 Temperature: 1.350000 Total energy: -751.882286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.882286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.882286 (E_RNA) where: Base-Base interactions energy: -410.796 where: short stacking energy: -169.673 Base-Backbone interact. energy: -0.625 local terms energy: -205.461922 where: bonds (distance) C4'-P energy: -45.208 bonds (distance) P-C4' energy: -46.367 flat angles C4'-P-C4' energy: -50.418 flat angles P-C4'-P energy: -27.288 tors. eta vs tors. theta energy: -36.180 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -1083.364392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.364392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.564392 (E_RNA) where: Base-Base interactions energy: -634.576 where: short stacking energy: -261.552 Base-Backbone interact. energy: -1.006 local terms energy: -310.982060 where: bonds (distance) C4'-P energy: -62.839 bonds (distance) P-C4' energy: -64.729 flat angles C4'-P-C4' energy: -62.274 flat angles P-C4'-P energy: -49.851 tors. eta vs tors. theta energy: -71.290 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: 2, replica: 9 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -1032.249517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.249517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.449517 (E_RNA) where: Base-Base interactions energy: -615.609 where: short stacking energy: -257.797 Base-Backbone interact. energy: -2.784 local terms energy: -277.056489 where: bonds (distance) C4'-P energy: -56.075 bonds (distance) P-C4' energy: -54.393 flat angles C4'-P-C4' energy: -56.437 flat angles P-C4'-P energy: -43.435 tors. eta vs tors. theta energy: -66.716 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: 3, replica: 1 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -962.086509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.086509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.286509 (E_RNA) where: Base-Base interactions energy: -553.342 where: short stacking energy: -240.291 Base-Backbone interact. energy: 0.752 local terms energy: -272.696481 where: bonds (distance) C4'-P energy: -50.384 bonds (distance) P-C4' energy: -61.862 flat angles C4'-P-C4' energy: -52.629 flat angles P-C4'-P energy: -35.701 tors. eta vs tors. theta energy: -72.120 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: 4, replica: 5 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -904.008832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.008832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.008832 (E_RNA) where: Base-Base interactions energy: -498.263 where: short stacking energy: -226.964 Base-Backbone interact. energy: -1.236 local terms energy: -269.510011 where: bonds (distance) C4'-P energy: -47.024 bonds (distance) P-C4' energy: -58.170 flat angles C4'-P-C4' energy: -53.270 flat angles P-C4'-P energy: -44.795 tors. eta vs tors. theta energy: -66.250 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: 5, replica: 3 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -870.100565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.100565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.300565 (E_RNA) where: Base-Base interactions energy: -483.389 where: short stacking energy: -207.020 Base-Backbone interact. energy: 1.507 local terms energy: -251.418973 where: bonds (distance) C4'-P energy: -40.174 bonds (distance) P-C4' energy: -46.425 flat angles C4'-P-C4' energy: -55.541 flat angles P-C4'-P energy: -41.827 tors. eta vs tors. theta energy: -67.452 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: 6, replica: 10 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -849.529183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.529183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.529183 (E_RNA) where: Base-Base interactions energy: -460.617 where: short stacking energy: -213.674 Base-Backbone interact. energy: -3.445 local terms energy: -250.467207 where: bonds (distance) C4'-P energy: -45.297 bonds (distance) P-C4' energy: -56.412 flat angles C4'-P-C4' energy: -53.982 flat angles P-C4'-P energy: -35.721 tors. eta vs tors. theta energy: -59.055 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: 7, replica: 6 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -815.220772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.220772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.220772 (E_RNA) where: Base-Base interactions energy: -441.007 where: short stacking energy: -193.743 Base-Backbone interact. energy: -1.175 local terms energy: -238.038601 where: bonds (distance) C4'-P energy: -46.207 bonds (distance) P-C4' energy: -41.485 flat angles C4'-P-C4' energy: -57.502 flat angles P-C4'-P energy: -38.144 tors. eta vs tors. theta energy: -54.701 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -808.245248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.245248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.845248 (E_RNA) where: Base-Base interactions energy: -433.979 where: short stacking energy: -198.076 Base-Backbone interact. energy: -0.283 local terms energy: -242.583312 where: bonds (distance) C4'-P energy: -59.063 bonds (distance) P-C4' energy: -43.361 flat angles C4'-P-C4' energy: -51.058 flat angles P-C4'-P energy: -32.883 tors. eta vs tors. theta energy: -56.219 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: 9, replica: 2 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -747.486884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.486884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.686884 (E_RNA) where: Base-Base interactions energy: -390.490 where: short stacking energy: -162.628 Base-Backbone interact. energy: -0.426 local terms energy: -219.771725 where: bonds (distance) C4'-P energy: -45.555 bonds (distance) P-C4' energy: -42.365 flat angles C4'-P-C4' energy: -56.385 flat angles P-C4'-P energy: -24.729 tors. eta vs tors. theta energy: -50.739 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: 10, replica: 7 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -787.260941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.260941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.660941 (E_RNA) where: Base-Base interactions energy: -448.578 where: short stacking energy: -188.269 Base-Backbone interact. energy: -0.223 local terms energy: -208.859742 where: bonds (distance) C4'-P energy: -38.198 bonds (distance) P-C4' energy: -35.437 flat angles C4'-P-C4' energy: -53.598 flat angles P-C4'-P energy: -27.502 tors. eta vs tors. theta energy: -54.125 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -1082.645966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.645966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.645966 (E_RNA) where: Base-Base interactions energy: -656.622 where: short stacking energy: -258.144 Base-Backbone interact. energy: -1.265 local terms energy: -289.759443 where: bonds (distance) C4'-P energy: -61.993 bonds (distance) P-C4' energy: -55.874 flat angles C4'-P-C4' energy: -58.573 flat angles P-C4'-P energy: -36.198 tors. eta vs tors. theta energy: -77.122 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: 2, replica: 9 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -1038.033768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.033768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.233768 (E_RNA) where: Base-Base interactions energy: -614.925 where: short stacking energy: -252.691 Base-Backbone interact. energy: 1.794 local terms energy: -288.103223 where: bonds (distance) C4'-P energy: -60.610 bonds (distance) P-C4' energy: -54.392 flat angles C4'-P-C4' energy: -62.717 flat angles P-C4'-P energy: -40.404 tors. eta vs tors. theta energy: -69.980 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: 3, replica: 5 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -963.084800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.084800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.084800 (E_RNA) where: Base-Base interactions energy: -538.525 where: short stacking energy: -251.790 Base-Backbone interact. energy: -2.265 local terms energy: -287.294664 where: bonds (distance) C4'-P energy: -53.431 bonds (distance) P-C4' energy: -60.588 flat angles C4'-P-C4' energy: -58.980 flat angles P-C4'-P energy: -35.795 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: 4, replica: 1 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -952.187791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.187791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.387791 (E_RNA) where: Base-Base interactions energy: -534.925 where: short stacking energy: -238.506 Base-Backbone interact. energy: -1.032 local terms energy: -279.430798 where: bonds (distance) C4'-P energy: -51.832 bonds (distance) P-C4' energy: -57.595 flat angles C4'-P-C4' energy: -57.054 flat angles P-C4'-P energy: -47.858 tors. eta vs tors. theta energy: -65.092 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -875.073022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.073022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.873022 (E_RNA) where: Base-Base interactions energy: -483.068 where: short stacking energy: -217.208 Base-Backbone interact. energy: -1.337 local terms energy: -257.467528 where: bonds (distance) C4'-P energy: -57.249 bonds (distance) P-C4' energy: -57.650 flat angles C4'-P-C4' energy: -49.775 flat angles P-C4'-P energy: -31.560 tors. eta vs tors. theta energy: -61.235 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -865.217472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.217472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.417472 (E_RNA) where: Base-Base interactions energy: -475.802 where: short stacking energy: -209.373 Base-Backbone interact. energy: 0.936 local terms energy: -253.551717 where: bonds (distance) C4'-P energy: -45.449 bonds (distance) P-C4' energy: -58.003 flat angles C4'-P-C4' energy: -62.523 flat angles P-C4'-P energy: -32.365 tors. eta vs tors. theta energy: -55.211 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -810.215570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.215570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.415570 (E_RNA) where: Base-Base interactions energy: -436.637 where: short stacking energy: -200.440 Base-Backbone interact. energy: -0.815 local terms energy: -244.963401 where: bonds (distance) C4'-P energy: -49.786 bonds (distance) P-C4' energy: -48.351 flat angles C4'-P-C4' energy: -60.146 flat angles P-C4'-P energy: -28.597 tors. eta vs tors. theta energy: -58.084 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: 8, replica: 6 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -783.733235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.733235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.333235 (E_RNA) where: Base-Base interactions energy: -417.175 where: short stacking energy: -178.784 Base-Backbone interact. energy: 1.188 local terms energy: -236.346855 where: bonds (distance) C4'-P energy: -45.079 bonds (distance) P-C4' energy: -54.686 flat angles C4'-P-C4' energy: -52.090 flat angles P-C4'-P energy: -26.858 tors. eta vs tors. theta energy: -57.633 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: 9, replica: 7 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -773.878293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.878293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.878293 (E_RNA) where: Base-Base interactions energy: -409.695 where: short stacking energy: -172.507 Base-Backbone interact. energy: -1.329 local terms energy: -227.853928 where: bonds (distance) C4'-P energy: -51.024 bonds (distance) P-C4' energy: -45.392 flat angles C4'-P-C4' energy: -53.189 flat angles P-C4'-P energy: -25.997 tors. eta vs tors. theta energy: -52.253 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -748.557772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.557772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.757772 (E_RNA) where: Base-Base interactions energy: -397.926 where: short stacking energy: -168.687 Base-Backbone interact. energy: -1.586 local terms energy: -212.245488 where: bonds (distance) C4'-P energy: -44.433 bonds (distance) P-C4' energy: -54.093 flat angles C4'-P-C4' energy: -45.631 flat angles P-C4'-P energy: -20.509 tors. eta vs tors. theta energy: -47.580 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -1089.549292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.549292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.549292 (E_RNA) where: Base-Base interactions energy: -656.262 where: short stacking energy: -264.244 Base-Backbone interact. energy: -2.257 local terms energy: -296.030673 where: bonds (distance) C4'-P energy: -63.054 bonds (distance) P-C4' energy: -63.280 flat angles C4'-P-C4' energy: -54.420 flat angles P-C4'-P energy: -38.670 tors. eta vs tors. theta energy: -76.607 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: 9 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -1034.316527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.316527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.316527 (E_RNA) where: Base-Base interactions energy: -612.004 where: short stacking energy: -263.547 Base-Backbone interact. energy: 1.502 local terms energy: -288.814745 where: bonds (distance) C4'-P energy: -48.662 bonds (distance) P-C4' energy: -61.325 flat angles C4'-P-C4' energy: -60.404 flat angles P-C4'-P energy: -41.460 tors. eta vs tors. theta energy: -76.964 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: 5 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -962.627424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.627424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.427424 (E_RNA) where: Base-Base interactions energy: -535.628 where: short stacking energy: -236.468 Base-Backbone interact. energy: 0.213 local terms energy: -294.012200 where: bonds (distance) C4'-P energy: -59.215 bonds (distance) P-C4' energy: -62.029 flat angles C4'-P-C4' energy: -59.786 flat angles P-C4'-P energy: -42.826 tors. eta vs tors. theta energy: -70.156 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: 4, replica: 10 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -905.730870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.730870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.930870 (E_RNA) where: Base-Base interactions energy: -497.596 where: short stacking energy: -228.408 Base-Backbone interact. energy: -0.709 local terms energy: -270.626158 where: bonds (distance) C4'-P energy: -47.017 bonds (distance) P-C4' energy: -59.751 flat angles C4'-P-C4' energy: -61.263 flat angles P-C4'-P energy: -35.400 tors. eta vs tors. theta energy: -67.195 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: 5, replica: 1 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -900.873443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.873443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.673443 (E_RNA) where: Base-Base interactions energy: -515.706 where: short stacking energy: -194.011 Base-Backbone interact. energy: -0.870 local terms energy: -251.097676 where: bonds (distance) C4'-P energy: -56.139 bonds (distance) P-C4' energy: -53.404 flat angles C4'-P-C4' energy: -51.849 flat angles P-C4'-P energy: -27.492 tors. eta vs tors. theta energy: -62.213 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -854.271722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.271722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.071722 (E_RNA) where: Base-Base interactions energy: -473.468 where: short stacking energy: -191.929 Base-Backbone interact. energy: 2.154 local terms energy: -249.757497 where: bonds (distance) C4'-P energy: -60.371 bonds (distance) P-C4' energy: -46.444 flat angles C4'-P-C4' energy: -48.361 flat angles P-C4'-P energy: -36.311 tors. eta vs tors. theta energy: -58.271 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: 7, replica: 8 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -809.175307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.175307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.175307 (E_RNA) where: Base-Base interactions energy: -428.656 where: short stacking energy: -189.211 Base-Backbone interact. energy: -1.484 local terms energy: -244.035173 where: bonds (distance) C4'-P energy: -61.349 bonds (distance) P-C4' energy: -51.935 flat angles C4'-P-C4' energy: -48.875 flat angles P-C4'-P energy: -31.331 tors. eta vs tors. theta energy: -50.545 Dist. restrs. and SS energy: -135.000 (S_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: 61 Temperature: 1.250000 Total energy: -789.135691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.135691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.135691 (E_RNA) where: Base-Base interactions energy: -441.247 where: short stacking energy: -192.947 Base-Backbone interact. energy: -0.684 local terms energy: -212.204676 where: bonds (distance) C4'-P energy: -49.083 bonds (distance) P-C4' energy: -47.747 flat angles C4'-P-C4' energy: -44.837 flat angles P-C4'-P energy: -22.060 tors. eta vs tors. theta energy: -48.478 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: 9, replica: 7 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -800.013119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.013119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.813119 (E_RNA) where: Base-Base interactions energy: -424.342 where: short stacking energy: -177.135 Base-Backbone interact. energy: 0.253 local terms energy: -242.724100 where: bonds (distance) C4'-P energy: -48.997 bonds (distance) P-C4' energy: -54.452 flat angles C4'-P-C4' energy: -56.656 flat angles P-C4'-P energy: -33.394 tors. eta vs tors. theta energy: -49.225 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -768.769227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.769227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.969227 (E_RNA) where: Base-Base interactions energy: -430.912 where: short stacking energy: -162.711 Base-Backbone interact. energy: -0.910 local terms energy: -200.147320 where: bonds (distance) C4'-P energy: -43.135 bonds (distance) P-C4' energy: -30.862 flat angles C4'-P-C4' energy: -56.384 flat angles P-C4'-P energy: -28.055 tors. eta vs tors. theta energy: -41.711 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: 1, replica: 4 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -1089.570821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.570821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.570821 (E_RNA) where: Base-Base interactions energy: -672.932 where: short stacking energy: -263.120 Base-Backbone interact. energy: 1.797 local terms energy: -283.436688 where: bonds (distance) C4'-P energy: -60.409 bonds (distance) P-C4' energy: -46.657 flat angles C4'-P-C4' energy: -61.729 flat angles P-C4'-P energy: -37.284 tors. eta vs tors. theta energy: -77.358 Dist. restrs. and SS energy: -135.000 (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: 62 Temperature: 0.950000 Total energy: -1081.248851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.248851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.448851 (E_RNA) where: Base-Base interactions energy: -632.110 where: short stacking energy: -264.201 Base-Backbone interact. energy: -0.603 local terms energy: -311.735537 where: bonds (distance) C4'-P energy: -60.988 bonds (distance) P-C4' energy: -64.722 flat angles C4'-P-C4' energy: -64.136 flat angles P-C4'-P energy: -42.434 tors. eta vs tors. theta energy: -79.456 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: 3, replica: 10 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -948.339565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.339565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.539565 (E_RNA) where: Base-Base interactions energy: -524.554 where: short stacking energy: -227.196 Base-Backbone interact. energy: -1.520 local terms energy: -285.465577 where: bonds (distance) C4'-P energy: -56.635 bonds (distance) P-C4' energy: -60.045 flat angles C4'-P-C4' energy: -64.077 flat angles P-C4'-P energy: -41.311 tors. eta vs tors. theta energy: -63.397 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: 4, replica: 5 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -914.671837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.671837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.671837 (E_RNA) where: Base-Base interactions energy: -490.249 where: short stacking energy: -233.706 Base-Backbone interact. energy: -0.194 local terms energy: -289.228714 where: bonds (distance) C4'-P energy: -49.944 bonds (distance) P-C4' energy: -59.490 flat angles C4'-P-C4' energy: -66.338 flat angles P-C4'-P energy: -37.179 tors. eta vs tors. theta energy: -76.278 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: 5, replica: 1 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -930.567225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.567225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.567225 (E_RNA) where: Base-Base interactions energy: -514.211 where: short stacking energy: -214.648 Base-Backbone interact. energy: 0.412 local terms energy: -281.767494 where: bonds (distance) C4'-P energy: -61.522 bonds (distance) P-C4' energy: -54.558 flat angles C4'-P-C4' energy: -55.284 flat angles P-C4'-P energy: -38.875 tors. eta vs tors. theta energy: -71.528 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: 3 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -823.318241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.318241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.318241 (E_RNA) where: Base-Base interactions energy: -449.107 where: short stacking energy: -200.608 Base-Backbone interact. energy: -1.413 local terms energy: -237.798794 where: bonds (distance) C4'-P energy: -33.248 bonds (distance) P-C4' energy: -48.028 flat angles C4'-P-C4' energy: -60.712 flat angles P-C4'-P energy: -41.500 tors. eta vs tors. theta energy: -54.310 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: 7, replica: 8 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -814.233629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.233629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.233629 (E_RNA) where: Base-Base interactions energy: -441.298 where: short stacking energy: -190.282 Base-Backbone interact. energy: -1.195 local terms energy: -236.741402 where: bonds (distance) C4'-P energy: -51.947 bonds (distance) P-C4' energy: -44.103 flat angles C4'-P-C4' energy: -49.952 flat angles P-C4'-P energy: -35.225 tors. eta vs tors. theta energy: -55.515 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -787.857198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.857198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.457198 (E_RNA) where: Base-Base interactions energy: -427.660 where: short stacking energy: -199.385 Base-Backbone interact. energy: -0.468 local terms energy: -228.329959 where: bonds (distance) C4'-P energy: -43.449 bonds (distance) P-C4' energy: -40.270 flat angles C4'-P-C4' energy: -62.894 flat angles P-C4'-P energy: -27.503 tors. eta vs tors. theta energy: -54.214 Dist. restrs. and SS energy: -131.400 (S_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: -776.768544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.768544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.768544 (E_RNA) where: Base-Base interactions energy: -419.353 where: short stacking energy: -177.059 Base-Backbone interact. energy: -1.120 local terms energy: -221.296170 where: bonds (distance) C4'-P energy: -38.499 bonds (distance) P-C4' energy: -48.721 flat angles C4'-P-C4' energy: -46.778 flat angles P-C4'-P energy: -33.298 tors. eta vs tors. theta energy: -54.000 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: 10, replica: 7 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -772.925617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.925617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.725617 (E_RNA) where: Base-Base interactions energy: -419.859 where: short stacking energy: -182.312 Base-Backbone interact. energy: 1.592 local terms energy: -221.458406 where: bonds (distance) C4'-P energy: -43.784 bonds (distance) P-C4' energy: -47.463 flat angles C4'-P-C4' energy: -55.010 flat angles P-C4'-P energy: -28.431 tors. eta vs tors. theta energy: -46.770 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: 1, replica: 4 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -1065.923923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.923923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.723923 (E_RNA) where: Base-Base interactions energy: -638.099 where: short stacking energy: -268.229 Base-Backbone interact. energy: 0.205 local terms energy: -294.829464 where: bonds (distance) C4'-P energy: -57.171 bonds (distance) P-C4' energy: -60.328 flat angles C4'-P-C4' energy: -57.749 flat angles P-C4'-P energy: -43.496 tors. eta vs tors. theta energy: -76.086 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: 2, replica: 9 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -1048.513983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.513983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.713983 (E_RNA) where: Base-Base interactions energy: -631.173 where: short stacking energy: -255.162 Base-Backbone interact. energy: 3.715 local terms energy: -284.256011 where: bonds (distance) C4'-P energy: -55.728 bonds (distance) P-C4' energy: -53.849 flat angles C4'-P-C4' energy: -53.096 flat angles P-C4'-P energy: -44.597 tors. eta vs tors. theta energy: -76.986 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: 3, replica: 10 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -947.392815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.392815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.392815 (E_RNA) where: Base-Base interactions energy: -542.216 where: short stacking energy: -238.326 Base-Backbone interact. energy: -0.526 local terms energy: -269.650736 where: bonds (distance) C4'-P energy: -44.703 bonds (distance) P-C4' energy: -48.777 flat angles C4'-P-C4' energy: -61.434 flat angles P-C4'-P energy: -47.390 tors. eta vs tors. theta energy: -67.346 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: 4, replica: 5 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -923.716715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.716715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.716715 (E_RNA) where: Base-Base interactions energy: -506.619 where: short stacking energy: -248.520 Base-Backbone interact. energy: -1.168 local terms energy: -280.928963 where: bonds (distance) C4'-P energy: -56.058 bonds (distance) P-C4' energy: -50.827 flat angles C4'-P-C4' energy: -51.624 flat angles P-C4'-P energy: -45.220 tors. eta vs tors. theta energy: -77.201 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: 5, replica: 1 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -916.945539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.945539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.145539 (E_RNA) where: Base-Base interactions energy: -530.412 where: short stacking energy: -244.948 Base-Backbone interact. energy: 1.878 local terms energy: -251.611554 where: bonds (distance) C4'-P energy: -49.102 bonds (distance) P-C4' energy: -54.603 flat angles C4'-P-C4' energy: -45.892 flat angles P-C4'-P energy: -39.047 tors. eta vs tors. theta energy: -62.968 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: 6, replica: 8 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -824.080518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.080518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.280518 (E_RNA) where: Base-Base interactions energy: -445.378 where: short stacking energy: -196.350 Base-Backbone interact. energy: 1.724 local terms energy: -243.626793 where: bonds (distance) C4'-P energy: -54.240 bonds (distance) P-C4' energy: -56.645 flat angles C4'-P-C4' energy: -41.969 flat angles P-C4'-P energy: -34.582 tors. eta vs tors. theta energy: -56.190 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -817.690170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.690170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.890170 (E_RNA) where: Base-Base interactions energy: -450.368 where: short stacking energy: -199.070 Base-Backbone interact. energy: -0.657 local terms energy: -238.865434 where: bonds (distance) C4'-P energy: -41.026 bonds (distance) P-C4' energy: -47.037 flat angles C4'-P-C4' energy: -57.204 flat angles P-C4'-P energy: -30.227 tors. eta vs tors. theta energy: -63.371 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: 63 Temperature: 1.250000 Total energy: -792.870922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.870922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.270922 (E_RNA) where: Base-Base interactions energy: -451.299 where: short stacking energy: -204.395 Base-Backbone interact. energy: -0.851 local terms energy: -211.120929 where: bonds (distance) C4'-P energy: -39.291 bonds (distance) P-C4' energy: -35.921 flat angles C4'-P-C4' energy: -52.533 flat angles P-C4'-P energy: -32.165 tors. eta vs tors. theta energy: -51.211 Dist. restrs. and SS energy: -129.600 (S_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: 63 Temperature: 1.300000 Total energy: -800.867736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.867736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.067736 (E_RNA) where: Base-Base interactions energy: -445.008 where: short stacking energy: -190.248 Base-Backbone interact. energy: -0.692 local terms energy: -218.368392 where: bonds (distance) C4'-P energy: -40.812 bonds (distance) P-C4' energy: -40.232 flat angles C4'-P-C4' energy: -55.130 flat angles P-C4'-P energy: -31.627 tors. eta vs tors. theta energy: -50.568 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: 10, replica: 7 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -737.525609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.525609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.125609 (E_RNA) where: Base-Base interactions energy: -378.424 where: short stacking energy: -159.440 Base-Backbone interact. energy: -1.386 local terms energy: -226.315646 where: bonds (distance) C4'-P energy: -47.793 bonds (distance) P-C4' energy: -55.538 flat angles C4'-P-C4' energy: -48.092 flat angles P-C4'-P energy: -31.517 tors. eta vs tors. theta energy: -43.376 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: 1, replica: 4 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -1088.173146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.173146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.173146 (E_RNA) where: Base-Base interactions energy: -650.479 where: short stacking energy: -265.182 Base-Backbone interact. energy: -1.831 local terms energy: -300.863008 where: bonds (distance) C4'-P energy: -49.912 bonds (distance) P-C4' energy: -59.810 flat angles C4'-P-C4' energy: -66.410 flat angles P-C4'-P energy: -44.384 tors. eta vs tors. theta energy: -80.346 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: 2, replica: 9 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -1077.634407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.634407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.634407 (E_RNA) where: Base-Base interactions energy: -650.984 where: short stacking energy: -269.741 Base-Backbone interact. energy: -0.723 local terms energy: -290.928032 where: bonds (distance) C4'-P energy: -50.010 bonds (distance) P-C4' energy: -65.544 flat angles C4'-P-C4' energy: -60.574 flat angles P-C4'-P energy: -37.222 tors. eta vs tors. theta energy: -77.578 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: 3, replica: 5 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -955.519035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.519035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.319035 (E_RNA) where: Base-Base interactions energy: -529.116 where: short stacking energy: -245.177 Base-Backbone interact. energy: -2.054 local terms energy: -291.149664 where: bonds (distance) C4'-P energy: -48.479 bonds (distance) P-C4' energy: -60.728 flat angles C4'-P-C4' energy: -62.287 flat angles P-C4'-P energy: -42.403 tors. eta vs tors. theta energy: -77.253 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: 4, replica: 10 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -902.012365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.012365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.012365 (E_RNA) where: Base-Base interactions energy: -524.254 where: short stacking energy: -224.784 Base-Backbone interact. energy: 0.595 local terms energy: -243.353331 where: bonds (distance) C4'-P energy: -52.730 bonds (distance) P-C4' energy: -48.716 flat angles C4'-P-C4' energy: -51.642 flat angles P-C4'-P energy: -38.662 tors. eta vs tors. theta energy: -51.603 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: 5, replica: 8 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -851.039763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.039763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.239763 (E_RNA) where: Base-Base interactions energy: -464.087 where: short stacking energy: -198.759 Base-Backbone interact. energy: -0.776 local terms energy: -249.377119 where: bonds (distance) C4'-P energy: -59.452 bonds (distance) P-C4' energy: -58.589 flat angles C4'-P-C4' energy: -54.574 flat angles P-C4'-P energy: -28.761 tors. eta vs tors. theta energy: -48.001 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: 6, replica: 1 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -871.357099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.357099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.357099 (E_RNA) where: Base-Base interactions energy: -489.103 where: short stacking energy: -213.393 Base-Backbone interact. energy: -0.062 local terms energy: -247.192339 where: bonds (distance) C4'-P energy: -51.400 bonds (distance) P-C4' energy: -43.359 flat angles C4'-P-C4' energy: -55.202 flat angles P-C4'-P energy: -37.172 tors. eta vs tors. theta energy: -60.059 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: 7, replica: 3 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -820.127415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.127415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.327415 (E_RNA) where: Base-Base interactions energy: -448.375 where: short stacking energy: -191.797 Base-Backbone interact. energy: 1.824 local terms energy: -236.776721 where: bonds (distance) C4'-P energy: -43.374 bonds (distance) P-C4' energy: -49.740 flat angles C4'-P-C4' energy: -57.749 flat angles P-C4'-P energy: -38.647 tors. eta vs tors. theta energy: -47.266 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: 8, replica: 6 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -783.417705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.417705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.417705 (E_RNA) where: Base-Base interactions energy: -417.830 where: short stacking energy: -189.114 Base-Backbone interact. energy: -0.711 local terms energy: -229.876958 where: bonds (distance) C4'-P energy: -54.433 bonds (distance) P-C4' energy: -38.851 flat angles C4'-P-C4' energy: -50.171 flat angles P-C4'-P energy: -37.472 tors. eta vs tors. theta energy: -48.950 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: 2 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -796.335586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.335586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.335586 (E_RNA) where: Base-Base interactions energy: -412.940 where: short stacking energy: -178.658 Base-Backbone interact. energy: -0.477 local terms energy: -247.919119 where: bonds (distance) C4'-P energy: -46.316 bonds (distance) P-C4' energy: -48.135 flat angles C4'-P-C4' energy: -56.398 flat angles P-C4'-P energy: -38.910 tors. eta vs tors. theta energy: -58.161 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: 10, replica: 7 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -757.379784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.379784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.179784 (E_RNA) where: Base-Base interactions energy: -418.684 where: short stacking energy: -194.429 Base-Backbone interact. energy: -2.433 local terms energy: -203.062672 where: bonds (distance) C4'-P energy: -36.855 bonds (distance) P-C4' energy: -44.098 flat angles C4'-P-C4' energy: -52.118 flat angles P-C4'-P energy: -27.218 tors. eta vs tors. theta energy: -42.775 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: 1, replica: 4 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -1077.347424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.347424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.547424 (E_RNA) where: Base-Base interactions energy: -663.258 where: short stacking energy: -261.990 Base-Backbone interact. energy: -0.243 local terms energy: -277.046798 where: bonds (distance) C4'-P energy: -50.538 bonds (distance) P-C4' energy: -53.102 flat angles C4'-P-C4' energy: -62.330 flat angles P-C4'-P energy: -38.999 tors. eta vs tors. theta energy: -72.078 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: 2, replica: 9 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -1067.433215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.433215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.633215 (E_RNA) where: Base-Base interactions energy: -643.653 where: short stacking energy: -272.732 Base-Backbone interact. energy: -0.271 local terms energy: -286.709349 where: bonds (distance) C4'-P energy: -56.044 bonds (distance) P-C4' energy: -55.724 flat angles C4'-P-C4' energy: -59.508 flat angles P-C4'-P energy: -40.516 tors. eta vs tors. theta energy: -74.917 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: 3, replica: 5 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -925.715096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.715096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.915096 (E_RNA) where: Base-Base interactions energy: -501.887 where: short stacking energy: -228.036 Base-Backbone interact. energy: -0.548 local terms energy: -286.480135 where: bonds (distance) C4'-P energy: -55.057 bonds (distance) P-C4' energy: -58.147 flat angles C4'-P-C4' energy: -63.582 flat angles P-C4'-P energy: -44.447 tors. eta vs tors. theta energy: -65.248 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: 4, replica: 10 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -913.979154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.979154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.179154 (E_RNA) where: Base-Base interactions energy: -515.431 where: short stacking energy: -233.038 Base-Backbone interact. energy: -0.283 local terms energy: -261.465129 where: bonds (distance) C4'-P energy: -50.475 bonds (distance) P-C4' energy: -52.659 flat angles C4'-P-C4' energy: -60.576 flat angles P-C4'-P energy: -30.272 tors. eta vs tors. theta energy: -67.482 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: 65 Temperature: 1.100000 Total energy: -828.172541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.172541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.972541 (E_RNA) where: Base-Base interactions energy: -438.313 where: short stacking energy: -195.638 Base-Backbone interact. energy: -2.571 local terms energy: -254.088497 where: bonds (distance) C4'-P energy: -58.780 bonds (distance) P-C4' energy: -56.088 flat angles C4'-P-C4' energy: -60.392 flat angles P-C4'-P energy: -26.504 tors. eta vs tors. theta energy: -52.323 Dist. restrs. and SS energy: -133.200 (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: 65 Temperature: 1.150000 Total energy: -903.637499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.637499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.637499 (E_RNA) where: Base-Base interactions energy: -501.039 where: short stacking energy: -222.334 Base-Backbone interact. energy: -0.303 local terms energy: -267.295485 where: bonds (distance) C4'-P energy: -53.814 bonds (distance) P-C4' energy: -49.292 flat angles C4'-P-C4' energy: -66.778 flat angles P-C4'-P energy: -33.082 tors. eta vs tors. theta energy: -64.329 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: 7, replica: 3 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -821.162268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.162268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.562268 (E_RNA) where: Base-Base interactions energy: -457.267 where: short stacking energy: -200.676 Base-Backbone interact. energy: 0.014 local terms energy: -234.309382 where: bonds (distance) C4'-P energy: -43.283 bonds (distance) P-C4' energy: -56.434 flat angles C4'-P-C4' energy: -56.754 flat angles P-C4'-P energy: -25.136 tors. eta vs tors. theta energy: -52.703 Dist. restrs. and SS energy: -129.600 (S_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: -781.221463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.221463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.021463 (E_RNA) where: Base-Base interactions energy: -414.410 where: short stacking energy: -187.850 Base-Backbone interact. energy: -0.524 local terms energy: -233.087297 where: bonds (distance) C4'-P energy: -44.468 bonds (distance) P-C4' energy: -40.813 flat angles C4'-P-C4' energy: -56.946 flat angles P-C4'-P energy: -33.786 tors. eta vs tors. theta energy: -57.074 Dist. restrs. and SS energy: -133.200 (S_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: 65 Temperature: 1.300000 Total energy: -794.875084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.875084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.675084 (E_RNA) where: Base-Base interactions energy: -436.623 where: short stacking energy: -183.722 Base-Backbone interact. energy: 0.099 local terms energy: -225.151715 where: bonds (distance) C4'-P energy: -43.483 bonds (distance) P-C4' energy: -48.582 flat angles C4'-P-C4' energy: -56.769 flat angles P-C4'-P energy: -32.759 tors. eta vs tors. theta energy: -43.560 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: 7 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -789.679041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.679041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.879041 (E_RNA) where: Base-Base interactions energy: -432.011 where: short stacking energy: -183.477 Base-Backbone interact. energy: 0.508 local terms energy: -221.376291 where: bonds (distance) C4'-P energy: -37.990 bonds (distance) P-C4' energy: -47.250 flat angles C4'-P-C4' energy: -52.726 flat angles P-C4'-P energy: -36.189 tors. eta vs tors. theta energy: -47.222 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: 1, replica: 4 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -1077.397440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.397440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.197440 (E_RNA) where: Base-Base interactions energy: -647.225 where: short stacking energy: -263.634 Base-Backbone interact. energy: -2.078 local terms energy: -294.894871 where: bonds (distance) C4'-P energy: -56.257 bonds (distance) P-C4' energy: -62.638 flat angles C4'-P-C4' energy: -59.245 flat angles P-C4'-P energy: -41.827 tors. eta vs tors. theta energy: -74.928 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: 2, replica: 9 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -1069.684131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.684131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.684131 (E_RNA) where: Base-Base interactions energy: -635.006 where: short stacking energy: -259.297 Base-Backbone interact. energy: -0.759 local terms energy: -298.919085 where: bonds (distance) C4'-P energy: -57.024 bonds (distance) P-C4' energy: -61.554 flat angles C4'-P-C4' energy: -66.290 flat angles P-C4'-P energy: -38.990 tors. eta vs tors. theta energy: -75.062 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: 3, replica: 5 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -930.624744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.624744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.824744 (E_RNA) where: Base-Base interactions energy: -519.383 where: short stacking energy: -232.699 Base-Backbone interact. energy: -2.888 local terms energy: -271.552985 where: bonds (distance) C4'-P energy: -50.743 bonds (distance) P-C4' energy: -55.141 flat angles C4'-P-C4' energy: -56.907 flat angles P-C4'-P energy: -35.545 tors. eta vs tors. theta energy: -73.217 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: 10 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -913.597915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.597915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.797915 (E_RNA) where: Base-Base interactions energy: -519.067 where: short stacking energy: -224.985 Base-Backbone interact. energy: -1.425 local terms energy: -256.305656 where: bonds (distance) C4'-P energy: -45.569 bonds (distance) P-C4' energy: -56.395 flat angles C4'-P-C4' energy: -56.762 flat angles P-C4'-P energy: -38.215 tors. eta vs tors. theta energy: -59.365 Dist. restrs. and SS energy: -136.800 (S_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: 66 Temperature: 1.100000 Total energy: -905.398348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.398348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.998348 (E_RNA) where: Base-Base interactions energy: -514.777 where: short stacking energy: -240.151 Base-Backbone interact. energy: -1.475 local terms energy: -257.746670 where: bonds (distance) C4'-P energy: -32.692 bonds (distance) P-C4' energy: -49.691 flat angles C4'-P-C4' energy: -61.292 flat angles P-C4'-P energy: -44.525 tors. eta vs tors. theta energy: -69.547 Dist. restrs. and SS energy: -131.400 (S_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: 66 Temperature: 1.150000 Total energy: -812.124019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.124019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.724019 (E_RNA) where: Base-Base interactions energy: -432.613 where: short stacking energy: -185.711 Base-Backbone interact. energy: -0.567 local terms energy: -247.543818 where: bonds (distance) C4'-P energy: -50.629 bonds (distance) P-C4' energy: -55.933 flat angles C4'-P-C4' energy: -46.772 flat angles P-C4'-P energy: -45.442 tors. eta vs tors. theta energy: -48.767 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: 7, replica: 3 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -818.207081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.207081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.007081 (E_RNA) where: Base-Base interactions energy: -438.139 where: short stacking energy: -202.321 Base-Backbone interact. energy: -0.582 local terms energy: -246.286592 where: bonds (distance) C4'-P energy: -49.026 bonds (distance) P-C4' energy: -59.255 flat angles C4'-P-C4' energy: -52.989 flat angles P-C4'-P energy: -33.338 tors. eta vs tors. theta energy: -51.679 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: 8, replica: 2 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -806.894322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.894322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.494322 (E_RNA) where: Base-Base interactions energy: -454.048 where: short stacking energy: -200.423 Base-Backbone interact. energy: -0.605 local terms energy: -220.841234 where: bonds (distance) C4'-P energy: -49.071 bonds (distance) P-C4' energy: -37.315 flat angles C4'-P-C4' energy: -54.252 flat angles P-C4'-P energy: -25.763 tors. eta vs tors. theta energy: -54.439 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: 9, replica: 7 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -778.483386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.483386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.283386 (E_RNA) where: Base-Base interactions energy: -421.133 where: short stacking energy: -174.247 Base-Backbone interact. energy: 1.607 local terms energy: -225.757478 where: bonds (distance) C4'-P energy: -51.972 bonds (distance) P-C4' energy: -50.906 flat angles C4'-P-C4' energy: -50.348 flat angles P-C4'-P energy: -34.148 tors. eta vs tors. theta energy: -38.383 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -778.483770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.483770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.683770 (E_RNA) where: Base-Base interactions energy: -438.140 where: short stacking energy: -174.322 Base-Backbone interact. energy: -0.743 local terms energy: -202.800727 where: bonds (distance) C4'-P energy: -41.825 bonds (distance) P-C4' energy: -32.684 flat angles C4'-P-C4' energy: -50.535 flat angles P-C4'-P energy: -26.284 tors. eta vs tors. theta energy: -51.473 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -1078.285525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.285525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.685525 (E_RNA) where: Base-Base interactions energy: -665.088 where: short stacking energy: -273.978 Base-Backbone interact. energy: 0.963 local terms energy: -284.560523 where: bonds (distance) C4'-P energy: -50.738 bonds (distance) P-C4' energy: -50.255 flat angles C4'-P-C4' energy: -67.117 flat angles P-C4'-P energy: -39.537 tors. eta vs tors. theta energy: -76.914 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -1056.430311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.430311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.430311 (E_RNA) where: Base-Base interactions energy: -626.630 where: short stacking energy: -266.316 Base-Backbone interact. energy: 0.215 local terms energy: -295.014450 where: bonds (distance) C4'-P energy: -55.593 bonds (distance) P-C4' energy: -58.419 flat angles C4'-P-C4' energy: -61.326 flat angles P-C4'-P energy: -39.663 tors. eta vs tors. theta energy: -80.014 Dist. restrs. and SS energy: -135.000 (S_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: 67 Temperature: 1.000000 Total energy: -947.116998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.116998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.716998 (E_RNA) where: Base-Base interactions energy: -529.702 where: short stacking energy: -245.374 Base-Backbone interact. energy: -0.317 local terms energy: -285.698382 where: bonds (distance) C4'-P energy: -56.910 bonds (distance) P-C4' energy: -56.930 flat angles C4'-P-C4' energy: -54.776 flat angles P-C4'-P energy: -40.382 tors. eta vs tors. theta energy: -76.700 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -904.907122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.907122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.107122 (E_RNA) where: Base-Base interactions energy: -508.478 where: short stacking energy: -240.897 Base-Backbone interact. energy: -0.643 local terms energy: -258.986300 where: bonds (distance) C4'-P energy: -53.125 bonds (distance) P-C4' energy: -55.105 flat angles C4'-P-C4' energy: -57.187 flat angles P-C4'-P energy: -24.194 tors. eta vs tors. theta energy: -69.376 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: 5, replica: 10 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -907.325549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.325549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.525549 (E_RNA) where: Base-Base interactions energy: -493.401 where: short stacking energy: -215.596 Base-Backbone interact. energy: -1.262 local terms energy: -275.862854 where: bonds (distance) C4'-P energy: -60.140 bonds (distance) P-C4' energy: -63.655 flat angles C4'-P-C4' energy: -52.231 flat angles P-C4'-P energy: -35.567 tors. eta vs tors. theta energy: -64.270 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: 6, replica: 8 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -830.543350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.543350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.743350 (E_RNA) where: Base-Base interactions energy: -438.926 where: short stacking energy: -192.084 Base-Backbone interact. energy: -1.066 local terms energy: -253.751369 where: bonds (distance) C4'-P energy: -51.016 bonds (distance) P-C4' energy: -55.091 flat angles C4'-P-C4' energy: -58.378 flat angles P-C4'-P energy: -30.686 tors. eta vs tors. theta energy: -58.580 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -840.633716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.633716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.233716 (E_RNA) where: Base-Base interactions energy: -454.947 where: short stacking energy: -198.565 Base-Backbone interact. energy: -1.111 local terms energy: -253.175601 where: bonds (distance) C4'-P energy: -54.677 bonds (distance) P-C4' energy: -54.195 flat angles C4'-P-C4' energy: -52.795 flat angles P-C4'-P energy: -27.181 tors. eta vs tors. theta energy: -64.327 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: 8, replica: 7 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -793.691617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.691617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.691617 (E_RNA) where: Base-Base interactions energy: -447.817 where: short stacking energy: -187.151 Base-Backbone interact. energy: 1.073 local terms energy: -211.947823 where: bonds (distance) C4'-P energy: -47.041 bonds (distance) P-C4' energy: -47.456 flat angles C4'-P-C4' energy: -50.298 flat angles P-C4'-P energy: -16.690 tors. eta vs tors. theta energy: -50.462 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: 9, replica: 2 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -769.828116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.828116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.228116 (E_RNA) where: Base-Base interactions energy: -417.030 where: short stacking energy: -179.621 Base-Backbone interact. energy: -0.698 local terms energy: -222.500336 where: bonds (distance) C4'-P energy: -41.282 bonds (distance) P-C4' energy: -54.638 flat angles C4'-P-C4' energy: -47.750 flat angles P-C4'-P energy: -34.633 tors. eta vs tors. theta energy: -44.198 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -771.018288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.018288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.218288 (E_RNA) where: Base-Base interactions energy: -436.198 where: short stacking energy: -177.737 Base-Backbone interact. energy: 1.075 local terms energy: -199.095245 where: bonds (distance) C4'-P energy: -41.465 bonds (distance) P-C4' energy: -28.406 flat angles C4'-P-C4' energy: -47.811 flat angles P-C4'-P energy: -32.158 tors. eta vs tors. theta energy: -49.255 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: 1, replica: 9 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -1073.874319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.874319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.074319 (E_RNA) where: Base-Base interactions energy: -653.175 where: short stacking energy: -281.040 Base-Backbone interact. energy: -1.518 local terms energy: -282.380714 where: bonds (distance) C4'-P energy: -52.953 bonds (distance) P-C4' energy: -48.225 flat angles C4'-P-C4' energy: -62.330 flat angles P-C4'-P energy: -39.611 tors. eta vs tors. theta energy: -79.262 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: 2, replica: 4 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -1069.164897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.164897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.364897 (E_RNA) where: Base-Base interactions energy: -656.787 where: short stacking energy: -264.122 Base-Backbone interact. energy: 1.080 local terms energy: -276.657272 where: bonds (distance) C4'-P energy: -50.706 bonds (distance) P-C4' energy: -55.458 flat angles C4'-P-C4' energy: -60.785 flat angles P-C4'-P energy: -36.091 tors. eta vs tors. theta energy: -73.617 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: 1 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -936.232810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.232810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.432810 (E_RNA) where: Base-Base interactions energy: -535.446 where: short stacking energy: -238.423 Base-Backbone interact. energy: -0.793 local terms energy: -263.193746 where: bonds (distance) C4'-P energy: -53.365 bonds (distance) P-C4' energy: -52.757 flat angles C4'-P-C4' energy: -50.777 flat angles P-C4'-P energy: -34.006 tors. eta vs tors. theta energy: -72.288 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: 4, replica: 5 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -903.879011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.879011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.879011 (E_RNA) where: Base-Base interactions energy: -508.839 where: short stacking energy: -233.284 Base-Backbone interact. energy: -0.853 local terms energy: -259.187472 where: bonds (distance) C4'-P energy: -44.866 bonds (distance) P-C4' energy: -56.145 flat angles C4'-P-C4' energy: -61.279 flat angles P-C4'-P energy: -34.427 tors. eta vs tors. theta energy: -62.470 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: 5, replica: 8 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -852.621331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.621331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.821331 (E_RNA) where: Base-Base interactions energy: -448.082 where: short stacking energy: -207.961 Base-Backbone interact. energy: -0.259 local terms energy: -267.480917 where: bonds (distance) C4'-P energy: -49.710 bonds (distance) P-C4' energy: -54.321 flat angles C4'-P-C4' energy: -58.811 flat angles P-C4'-P energy: -39.427 tors. eta vs tors. theta energy: -65.212 Dist. restrs. and SS energy: -136.800 (S_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: 68 Temperature: 1.150000 Total energy: -836.582301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.582301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.582301 (E_RNA) where: Base-Base interactions energy: -458.100 where: short stacking energy: -206.910 Base-Backbone interact. energy: -1.474 local terms energy: -242.008225 where: bonds (distance) C4'-P energy: -54.976 bonds (distance) P-C4' energy: -32.494 flat angles C4'-P-C4' energy: -53.108 flat angles P-C4'-P energy: -38.851 tors. eta vs tors. theta energy: -62.579 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: 7, replica: 3 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -840.745888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.745888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.345888 (E_RNA) where: Base-Base interactions energy: -469.469 where: short stacking energy: -200.078 Base-Backbone interact. energy: -0.398 local terms energy: -239.478243 where: bonds (distance) C4'-P energy: -49.434 bonds (distance) P-C4' energy: -46.378 flat angles C4'-P-C4' energy: -55.801 flat angles P-C4'-P energy: -33.832 tors. eta vs tors. theta energy: -54.034 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -760.623527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.623527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.623527 (E_RNA) where: Base-Base interactions energy: -413.827 where: short stacking energy: -170.134 Base-Backbone interact. energy: 1.657 local terms energy: -213.453188 where: bonds (distance) C4'-P energy: -43.276 bonds (distance) P-C4' energy: -41.513 flat angles C4'-P-C4' energy: -54.866 flat angles P-C4'-P energy: -34.446 tors. eta vs tors. theta energy: -39.351 Dist. restrs. and SS energy: -135.000 (S_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: 68 Temperature: 1.300000 Total energy: -773.934045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.934045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.934045 (E_RNA) where: Base-Base interactions energy: -409.802 where: short stacking energy: -181.466 Base-Backbone interact. energy: 0.122 local terms energy: -229.253372 where: bonds (distance) C4'-P energy: -53.535 bonds (distance) P-C4' energy: -56.634 flat angles C4'-P-C4' energy: -44.987 flat angles P-C4'-P energy: -29.411 tors. eta vs tors. theta energy: -44.686 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: 6 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -775.365620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.365620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.965620 (E_RNA) where: Base-Base interactions energy: -413.914 where: short stacking energy: -178.745 Base-Backbone interact. energy: 0.006 local terms energy: -230.057684 where: bonds (distance) C4'-P energy: -56.078 bonds (distance) P-C4' energy: -35.651 flat angles C4'-P-C4' energy: -58.624 flat angles P-C4'-P energy: -32.517 tors. eta vs tors. theta energy: -47.188 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: 9 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -1088.079572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.079572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.079572 (E_RNA) where: Base-Base interactions energy: -658.086 where: short stacking energy: -269.559 Base-Backbone interact. energy: 1.208 local terms energy: -296.200945 where: bonds (distance) C4'-P energy: -56.319 bonds (distance) P-C4' energy: -53.315 flat angles C4'-P-C4' energy: -63.381 flat angles P-C4'-P energy: -41.076 tors. eta vs tors. theta energy: -82.111 Dist. restrs. and SS energy: -135.000 (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: 69 Temperature: 0.950000 Total energy: -1069.533026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.533026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.533026 (E_RNA) where: Base-Base interactions energy: -640.488 where: short stacking energy: -252.210 Base-Backbone interact. energy: -1.834 local terms energy: -292.211193 where: bonds (distance) C4'-P energy: -59.005 bonds (distance) P-C4' energy: -58.112 flat angles C4'-P-C4' energy: -62.428 flat angles P-C4'-P energy: -38.502 tors. eta vs tors. theta energy: -74.164 Dist. restrs. and SS energy: -135.000 (S_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: 69 Temperature: 1.000000 Total energy: -945.968689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.968689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.168689 (E_RNA) where: Base-Base interactions energy: -519.027 where: short stacking energy: -234.411 Base-Backbone interact. energy: -0.855 local terms energy: -289.286931 where: bonds (distance) C4'-P energy: -53.438 bonds (distance) P-C4' energy: -59.340 flat angles C4'-P-C4' energy: -59.028 flat angles P-C4'-P energy: -40.655 tors. eta vs tors. theta energy: -76.827 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: 4, replica: 5 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -910.688410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.688410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.688410 (E_RNA) where: Base-Base interactions energy: -491.597 where: short stacking energy: -235.504 Base-Backbone interact. energy: -0.333 local terms energy: -283.757696 where: bonds (distance) C4'-P energy: -55.609 bonds (distance) P-C4' energy: -57.530 flat angles C4'-P-C4' energy: -59.643 flat angles P-C4'-P energy: -36.499 tors. eta vs tors. theta energy: -74.477 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: 5, replica: 8 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -876.262009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.262009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.262009 (E_RNA) where: Base-Base interactions energy: -469.115 where: short stacking energy: -211.120 Base-Backbone interact. energy: -1.224 local terms energy: -270.922765 where: bonds (distance) C4'-P energy: -48.167 bonds (distance) P-C4' energy: -55.874 flat angles C4'-P-C4' energy: -65.643 flat angles P-C4'-P energy: -31.079 tors. eta vs tors. theta energy: -70.159 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -828.759441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.759441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.559441 (E_RNA) where: Base-Base interactions energy: -454.257 where: short stacking energy: -194.198 Base-Backbone interact. energy: 0.773 local terms energy: -242.075251 where: bonds (distance) C4'-P energy: -54.680 bonds (distance) P-C4' energy: -46.444 flat angles C4'-P-C4' energy: -49.173 flat angles P-C4'-P energy: -35.755 tors. eta vs tors. theta energy: -56.024 Dist. restrs. and SS energy: -133.200 (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: 69 Temperature: 1.200000 Total energy: -826.871243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.871243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.871243 (E_RNA) where: Base-Base interactions energy: -448.044 where: short stacking energy: -182.698 Base-Backbone interact. energy: -0.195 local terms energy: -243.632650 where: bonds (distance) C4'-P energy: -55.120 bonds (distance) P-C4' energy: -45.943 flat angles C4'-P-C4' energy: -60.146 flat angles P-C4'-P energy: -28.154 tors. eta vs tors. theta energy: -54.269 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: 8, replica: 2 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -831.262901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.262901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.262901 (E_RNA) where: Base-Base interactions energy: -454.726 where: short stacking energy: -194.640 Base-Backbone interact. energy: -1.060 local terms energy: -240.476369 where: bonds (distance) C4'-P energy: -42.945 bonds (distance) P-C4' energy: -47.836 flat angles C4'-P-C4' energy: -54.590 flat angles P-C4'-P energy: -40.615 tors. eta vs tors. theta energy: -54.491 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: 7 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -768.808095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.808095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.608095 (E_RNA) where: Base-Base interactions energy: -399.523 where: short stacking energy: -159.027 Base-Backbone interact. energy: -0.276 local terms energy: -235.809684 where: bonds (distance) C4'-P energy: -52.511 bonds (distance) P-C4' energy: -44.519 flat angles C4'-P-C4' energy: -55.777 flat angles P-C4'-P energy: -40.320 tors. eta vs tors. theta energy: -42.683 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: 10, replica: 6 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -809.153539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.153539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.753539 (E_RNA) where: Base-Base interactions energy: -447.990 where: short stacking energy: -197.663 Base-Backbone interact. energy: -0.472 local terms energy: -229.291519 where: bonds (distance) C4'-P energy: -36.782 bonds (distance) P-C4' energy: -53.073 flat angles C4'-P-C4' energy: -54.349 flat angles P-C4'-P energy: -32.391 tors. eta vs tors. theta energy: -52.696 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -1074.891088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.891088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.891088 (E_RNA) where: Base-Base interactions energy: -658.801 where: short stacking energy: -254.202 Base-Backbone interact. energy: 3.743 local terms energy: -284.833142 where: bonds (distance) C4'-P energy: -45.335 bonds (distance) P-C4' energy: -53.995 flat angles C4'-P-C4' energy: -69.384 flat angles P-C4'-P energy: -36.894 tors. eta vs tors. theta energy: -79.225 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: 2, replica: 9 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -1058.539597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.539597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.739597 (E_RNA) where: Base-Base interactions energy: -645.663 where: short stacking energy: -259.594 Base-Backbone interact. energy: 1.291 local terms energy: -277.367233 where: bonds (distance) C4'-P energy: -53.108 bonds (distance) P-C4' energy: -58.876 flat angles C4'-P-C4' energy: -51.650 flat angles P-C4'-P energy: -35.760 tors. eta vs tors. theta energy: -77.973 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: 3, replica: 1 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -924.375273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.375273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.575273 (E_RNA) where: Base-Base interactions energy: -525.204 where: short stacking energy: -224.542 Base-Backbone interact. energy: -2.309 local terms energy: -260.061969 where: bonds (distance) C4'-P energy: -50.378 bonds (distance) P-C4' energy: -47.289 flat angles C4'-P-C4' energy: -60.990 flat angles P-C4'-P energy: -33.703 tors. eta vs tors. theta energy: -67.702 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -907.431934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.431934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.431934 (E_RNA) where: Base-Base interactions energy: -496.131 where: short stacking energy: -234.245 Base-Backbone interact. energy: 1.544 local terms energy: -277.845520 where: bonds (distance) C4'-P energy: -57.129 bonds (distance) P-C4' energy: -49.244 flat angles C4'-P-C4' energy: -56.458 flat angles P-C4'-P energy: -41.620 tors. eta vs tors. theta energy: -73.394 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: 5, replica: 8 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -850.749071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.749071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.349071 (E_RNA) where: Base-Base interactions energy: -471.794 where: short stacking energy: -205.651 Base-Backbone interact. energy: -0.762 local terms energy: -246.793285 where: bonds (distance) C4'-P energy: -58.424 bonds (distance) P-C4' energy: -42.223 flat angles C4'-P-C4' energy: -58.231 flat angles P-C4'-P energy: -31.992 tors. eta vs tors. theta energy: -55.924 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -841.030707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.030707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.230707 (E_RNA) where: Base-Base interactions energy: -460.739 where: short stacking energy: -191.418 Base-Backbone interact. energy: -1.032 local terms energy: -242.459611 where: bonds (distance) C4'-P energy: -54.835 bonds (distance) P-C4' energy: -45.761 flat angles C4'-P-C4' energy: -52.046 flat angles P-C4'-P energy: -44.296 tors. eta vs tors. theta energy: -45.522 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: 7, replica: 2 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -823.060854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.060854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.260854 (E_RNA) where: Base-Base interactions energy: -450.134 where: short stacking energy: -194.930 Base-Backbone interact. energy: -2.557 local terms energy: -233.570054 where: bonds (distance) C4'-P energy: -51.745 bonds (distance) P-C4' energy: -42.167 flat angles C4'-P-C4' energy: -56.822 flat angles P-C4'-P energy: -24.207 tors. eta vs tors. theta energy: -58.629 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: 8, replica: 10 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -819.470168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.470168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.270168 (E_RNA) where: Base-Base interactions energy: -442.891 where: short stacking energy: -195.340 Base-Backbone interact. energy: -0.231 local terms energy: -243.147458 where: bonds (distance) C4'-P energy: -45.111 bonds (distance) P-C4' energy: -48.866 flat angles C4'-P-C4' energy: -51.363 flat angles P-C4'-P energy: -35.492 tors. eta vs tors. theta energy: -62.316 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: 9, replica: 6 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -781.511310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.511310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.311310 (E_RNA) where: Base-Base interactions energy: -414.844 where: short stacking energy: -192.770 Base-Backbone interact. energy: -1.108 local terms energy: -232.359038 where: bonds (distance) C4'-P energy: -45.200 bonds (distance) P-C4' energy: -50.142 flat angles C4'-P-C4' energy: -53.298 flat angles P-C4'-P energy: -29.226 tors. eta vs tors. theta energy: -54.494 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: 10, replica: 7 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -733.387630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.387630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.387630 (E_RNA) where: Base-Base interactions energy: -405.448 where: short stacking energy: -158.464 Base-Backbone interact. energy: 1.868 local terms energy: -194.806908 where: bonds (distance) C4'-P energy: -30.606 bonds (distance) P-C4' energy: -49.443 flat angles C4'-P-C4' energy: -49.763 flat angles P-C4'-P energy: -29.597 tors. eta vs tors. theta energy: -35.398 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: 4 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -1072.446410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.446410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.646410 (E_RNA) where: Base-Base interactions energy: -646.788 where: short stacking energy: -247.478 Base-Backbone interact. energy: -0.609 local terms energy: -288.248611 where: bonds (distance) C4'-P energy: -52.537 bonds (distance) P-C4' energy: -58.628 flat angles C4'-P-C4' energy: -57.683 flat angles P-C4'-P energy: -44.179 tors. eta vs tors. theta energy: -75.222 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: 2, replica: 9 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -1050.351062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.351062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.551062 (E_RNA) where: Base-Base interactions energy: -621.172 where: short stacking energy: -258.046 Base-Backbone interact. energy: -1.664 local terms energy: -290.714554 where: bonds (distance) C4'-P energy: -47.804 bonds (distance) P-C4' energy: -56.317 flat angles C4'-P-C4' energy: -63.593 flat angles P-C4'-P energy: -43.282 tors. eta vs tors. theta energy: -79.717 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: 3, replica: 1 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -934.037634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.037634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.237634 (E_RNA) where: Base-Base interactions energy: -525.920 where: short stacking energy: -246.743 Base-Backbone interact. energy: -2.739 local terms energy: -268.578747 where: bonds (distance) C4'-P energy: -41.624 bonds (distance) P-C4' energy: -52.744 flat angles C4'-P-C4' energy: -54.076 flat angles P-C4'-P energy: -41.555 tors. eta vs tors. theta energy: -78.579 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -913.690038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.690038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.090038 (E_RNA) where: Base-Base interactions energy: -503.671 where: short stacking energy: -211.489 Base-Backbone interact. energy: -1.848 local terms energy: -278.571246 where: bonds (distance) C4'-P energy: -50.082 bonds (distance) P-C4' energy: -57.777 flat angles C4'-P-C4' energy: -59.570 flat angles P-C4'-P energy: -42.944 tors. eta vs tors. theta energy: -68.198 Dist. restrs. and SS energy: -129.600 (S_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: 71 Temperature: 1.100000 Total energy: -846.083063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.083063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.883063 (E_RNA) where: Base-Base interactions energy: -449.436 where: short stacking energy: -205.322 Base-Backbone interact. energy: -0.292 local terms energy: -263.155069 where: bonds (distance) C4'-P energy: -58.818 bonds (distance) P-C4' energy: -51.363 flat angles C4'-P-C4' energy: -62.156 flat angles P-C4'-P energy: -39.796 tors. eta vs tors. theta energy: -51.023 Dist. restrs. and SS energy: -133.200 (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: 71 Temperature: 1.150000 Total energy: -869.702668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.702668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.902668 (E_RNA) where: Base-Base interactions energy: -485.024 where: short stacking energy: -217.562 Base-Backbone interact. energy: -0.604 local terms energy: -247.274765 where: bonds (distance) C4'-P energy: -47.256 bonds (distance) P-C4' energy: -49.584 flat angles C4'-P-C4' energy: -54.839 flat angles P-C4'-P energy: -29.596 tors. eta vs tors. theta energy: -65.999 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: 7, replica: 2 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -828.714482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.714482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.314482 (E_RNA) where: Base-Base interactions energy: -459.171 where: short stacking energy: -205.507 Base-Backbone interact. energy: -2.101 local terms energy: -236.042622 where: bonds (distance) C4'-P energy: -55.413 bonds (distance) P-C4' energy: -52.591 flat angles C4'-P-C4' energy: -48.823 flat angles P-C4'-P energy: -30.453 tors. eta vs tors. theta energy: -48.762 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: 8, replica: 10 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -804.606867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.606867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.406867 (E_RNA) where: Base-Base interactions energy: -427.278 where: short stacking energy: -189.378 Base-Backbone interact. energy: 1.161 local terms energy: -245.289692 where: bonds (distance) C4'-P energy: -44.927 bonds (distance) P-C4' energy: -48.329 flat angles C4'-P-C4' energy: -62.156 flat angles P-C4'-P energy: -32.082 tors. eta vs tors. theta energy: -57.795 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: 9, replica: 6 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -766.833586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.833586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.433586 (E_RNA) where: Base-Base interactions energy: -417.380 where: short stacking energy: -179.293 Base-Backbone interact. energy: 2.791 local terms energy: -220.844233 where: bonds (distance) C4'-P energy: -50.954 bonds (distance) P-C4' energy: -49.363 flat angles C4'-P-C4' energy: -48.969 flat angles P-C4'-P energy: -32.437 tors. eta vs tors. theta energy: -39.121 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -723.440171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.440171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.440171 (E_RNA) where: Base-Base interactions energy: -390.916 where: short stacking energy: -152.958 Base-Backbone interact. energy: -1.663 local terms energy: -195.861273 where: bonds (distance) C4'-P energy: -32.208 bonds (distance) P-C4' energy: -44.926 flat angles C4'-P-C4' energy: -50.804 flat angles P-C4'-P energy: -32.281 tors. eta vs tors. theta energy: -35.642 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: 1, replica: 4 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -1089.616950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.616950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.816950 (E_RNA) where: Base-Base interactions energy: -652.268 where: short stacking energy: -270.706 Base-Backbone interact. energy: 1.868 local terms energy: -302.416959 where: bonds (distance) C4'-P energy: -69.110 bonds (distance) P-C4' energy: -53.979 flat angles C4'-P-C4' energy: -66.883 flat angles P-C4'-P energy: -33.538 tors. eta vs tors. theta energy: -78.908 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: 2, replica: 9 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -1075.881970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.881970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.081970 (E_RNA) where: Base-Base interactions energy: -638.524 where: short stacking energy: -260.848 Base-Backbone interact. energy: 0.564 local terms energy: -301.122672 where: bonds (distance) C4'-P energy: -61.941 bonds (distance) P-C4' energy: -56.461 flat angles C4'-P-C4' energy: -64.216 flat angles P-C4'-P energy: -36.564 tors. eta vs tors. theta energy: -81.941 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: 3, replica: 1 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -914.676231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.676231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.876231 (E_RNA) where: Base-Base interactions energy: -511.372 where: short stacking energy: -239.814 Base-Backbone interact. energy: 0.064 local terms energy: -266.568221 where: bonds (distance) C4'-P energy: -45.910 bonds (distance) P-C4' energy: -55.838 flat angles C4'-P-C4' energy: -56.132 flat angles P-C4'-P energy: -36.692 tors. eta vs tors. theta energy: -71.997 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: 4, replica: 5 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -930.613832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.613832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.813832 (E_RNA) where: Base-Base interactions energy: -521.574 where: short stacking energy: -253.497 Base-Backbone interact. energy: -0.315 local terms energy: -271.924612 where: bonds (distance) C4'-P energy: -46.347 bonds (distance) P-C4' energy: -52.096 flat angles C4'-P-C4' energy: -57.786 flat angles P-C4'-P energy: -42.482 tors. eta vs tors. theta energy: -73.213 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: 3 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -862.862027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.862027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.062027 (E_RNA) where: Base-Base interactions energy: -485.545 where: short stacking energy: -209.822 Base-Backbone interact. energy: -1.467 local terms energy: -239.050626 where: bonds (distance) C4'-P energy: -49.445 bonds (distance) P-C4' energy: -52.820 flat angles C4'-P-C4' energy: -53.170 flat angles P-C4'-P energy: -24.517 tors. eta vs tors. theta energy: -59.098 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -849.908153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.908153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.908153 (E_RNA) where: Base-Base interactions energy: -462.735 where: short stacking energy: -205.630 Base-Backbone interact. energy: 0.928 local terms energy: -253.101863 where: bonds (distance) C4'-P energy: -49.500 bonds (distance) P-C4' energy: -59.214 flat angles C4'-P-C4' energy: -54.590 flat angles P-C4'-P energy: -35.560 tors. eta vs tors. theta energy: -54.238 Dist. restrs. and SS energy: -135.000 (S_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: 72 Temperature: 1.200000 Total energy: -832.431194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.431194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.631194 (E_RNA) where: Base-Base interactions energy: -468.941 where: short stacking energy: -194.593 Base-Backbone interact. energy: 0.135 local terms energy: -226.825157 where: bonds (distance) C4'-P energy: -42.743 bonds (distance) P-C4' energy: -39.518 flat angles C4'-P-C4' energy: -49.569 flat angles P-C4'-P energy: -33.669 tors. eta vs tors. theta energy: -61.327 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: 8, replica: 2 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -828.947379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.947379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.947379 (E_RNA) where: Base-Base interactions energy: -442.477 where: short stacking energy: -201.952 Base-Backbone interact. energy: -0.891 local terms energy: -250.579146 where: bonds (distance) C4'-P energy: -56.517 bonds (distance) P-C4' energy: -45.743 flat angles C4'-P-C4' energy: -57.175 flat angles P-C4'-P energy: -32.690 tors. eta vs tors. theta energy: -58.454 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: 9, replica: 6 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -757.155554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.155554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.955554 (E_RNA) where: Base-Base interactions energy: -390.255 where: short stacking energy: -155.630 Base-Backbone interact. energy: -0.684 local terms energy: -233.017326 where: bonds (distance) C4'-P energy: -61.162 bonds (distance) P-C4' energy: -42.361 flat angles C4'-P-C4' energy: -62.530 flat angles P-C4'-P energy: -23.918 tors. eta vs tors. theta energy: -43.046 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -762.221302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.221302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.821302 (E_RNA) where: Base-Base interactions energy: -403.986 where: short stacking energy: -173.038 Base-Backbone interact. energy: 2.794 local terms energy: -229.629948 where: bonds (distance) C4'-P energy: -49.950 bonds (distance) P-C4' energy: -46.839 flat angles C4'-P-C4' energy: -56.481 flat angles P-C4'-P energy: -28.784 tors. eta vs tors. theta energy: -47.577 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: 1, replica: 4 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -1085.338595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.338595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.338595 (E_RNA) where: Base-Base interactions energy: -657.259 where: short stacking energy: -290.005 Base-Backbone interact. energy: -2.385 local terms energy: -290.693889 where: bonds (distance) C4'-P energy: -56.519 bonds (distance) P-C4' energy: -59.614 flat angles C4'-P-C4' energy: -54.517 flat angles P-C4'-P energy: -41.178 tors. eta vs tors. theta energy: -78.866 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: 9 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -1070.491869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.491869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.691869 (E_RNA) where: Base-Base interactions energy: -649.919 where: short stacking energy: -271.629 Base-Backbone interact. energy: 1.923 local terms energy: -285.696510 where: bonds (distance) C4'-P energy: -44.562 bonds (distance) P-C4' energy: -54.077 flat angles C4'-P-C4' energy: -65.317 flat angles P-C4'-P energy: -45.496 tors. eta vs tors. theta energy: -76.245 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: 3, replica: 1 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -940.282980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.282980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.282980 (E_RNA) where: Base-Base interactions energy: -510.180 where: short stacking energy: -236.268 Base-Backbone interact. energy: -2.367 local terms energy: -292.736190 where: bonds (distance) C4'-P energy: -54.013 bonds (distance) P-C4' energy: -53.782 flat angles C4'-P-C4' energy: -63.815 flat angles P-C4'-P energy: -41.132 tors. eta vs tors. theta energy: -79.994 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: 5 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -933.649678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.649678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.449678 (E_RNA) where: Base-Base interactions energy: -515.318 where: short stacking energy: -226.179 Base-Backbone interact. energy: -0.560 local terms energy: -284.571137 where: bonds (distance) C4'-P energy: -57.679 bonds (distance) P-C4' energy: -58.446 flat angles C4'-P-C4' energy: -61.665 flat angles P-C4'-P energy: -40.551 tors. eta vs tors. theta energy: -66.230 Dist. restrs. and SS energy: -133.200 (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: 73 Temperature: 1.100000 Total energy: -879.636269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.636269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.436269 (E_RNA) where: Base-Base interactions energy: -488.706 where: short stacking energy: -211.351 Base-Backbone interact. energy: -1.299 local terms energy: -256.431355 where: bonds (distance) C4'-P energy: -50.782 bonds (distance) P-C4' energy: -49.223 flat angles C4'-P-C4' energy: -52.916 flat angles P-C4'-P energy: -38.964 tors. eta vs tors. theta energy: -64.547 Dist. restrs. and SS energy: -133.200 (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: 73 Temperature: 1.150000 Total energy: -849.140996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.140996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.340996 (E_RNA) where: Base-Base interactions energy: -478.406 where: short stacking energy: -201.558 Base-Backbone interact. energy: -0.753 local terms energy: -233.182296 where: bonds (distance) C4'-P energy: -51.053 bonds (distance) P-C4' energy: -45.182 flat angles C4'-P-C4' energy: -46.825 flat angles P-C4'-P energy: -39.389 tors. eta vs tors. theta energy: -50.733 Dist. restrs. and SS energy: -136.800 (S_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: 73 Temperature: 1.200000 Total energy: -856.356628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.356628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.356628 (E_RNA) where: Base-Base interactions energy: -475.642 where: short stacking energy: -215.825 Base-Backbone interact. energy: -1.521 local terms energy: -244.194184 where: bonds (distance) C4'-P energy: -42.819 bonds (distance) P-C4' energy: -51.567 flat angles C4'-P-C4' energy: -52.366 flat angles P-C4'-P energy: -35.371 tors. eta vs tors. theta energy: -62.072 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: 8, replica: 2 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -798.581698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.581698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.581698 (E_RNA) where: Base-Base interactions energy: -439.462 where: short stacking energy: -190.370 Base-Backbone interact. energy: -0.889 local terms energy: -223.231482 where: bonds (distance) C4'-P energy: -46.355 bonds (distance) P-C4' energy: -47.140 flat angles C4'-P-C4' energy: -46.219 flat angles P-C4'-P energy: -34.751 tors. eta vs tors. theta energy: -48.766 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: 9, replica: 6 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -787.443984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.443984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.443984 (E_RNA) where: Base-Base interactions energy: -424.099 where: short stacking energy: -182.142 Base-Backbone interact. energy: 1.311 local terms energy: -229.656391 where: bonds (distance) C4'-P energy: -43.904 bonds (distance) P-C4' energy: -45.403 flat angles C4'-P-C4' energy: -50.121 flat angles P-C4'-P energy: -35.680 tors. eta vs tors. theta energy: -54.548 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: 10, replica: 7 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -761.796832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.796832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.796832 (E_RNA) where: Base-Base interactions energy: -406.914 where: short stacking energy: -161.879 Base-Backbone interact. energy: -0.961 local terms energy: -218.921587 where: bonds (distance) C4'-P energy: -46.786 bonds (distance) P-C4' energy: -50.072 flat angles C4'-P-C4' energy: -48.691 flat angles P-C4'-P energy: -33.792 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: 9 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -1080.075281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.075281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.275281 (E_RNA) where: Base-Base interactions energy: -660.667 where: short stacking energy: -265.109 Base-Backbone interact. energy: 2.077 local terms energy: -284.685287 where: bonds (distance) C4'-P energy: -54.758 bonds (distance) P-C4' energy: -57.229 flat angles C4'-P-C4' energy: -58.580 flat angles P-C4'-P energy: -36.613 tors. eta vs tors. theta energy: -77.505 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: 2, replica: 4 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -1071.650541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.650541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.850541 (E_RNA) where: Base-Base interactions energy: -645.535 where: short stacking energy: -261.710 Base-Backbone interact. energy: -0.625 local terms energy: -288.689878 where: bonds (distance) C4'-P energy: -59.436 bonds (distance) P-C4' energy: -60.023 flat angles C4'-P-C4' energy: -61.477 flat angles P-C4'-P energy: -35.570 tors. eta vs tors. theta energy: -72.184 Dist. restrs. and SS energy: -136.800 (S_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: 74 Temperature: 1.000000 Total energy: -949.991495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.991495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.791495 (E_RNA) where: Base-Base interactions energy: -539.417 where: short stacking energy: -233.596 Base-Backbone interact. energy: -0.629 local terms energy: -276.744984 where: bonds (distance) C4'-P energy: -50.936 bonds (distance) P-C4' energy: -62.068 flat angles C4'-P-C4' energy: -57.637 flat angles P-C4'-P energy: -37.529 tors. eta vs tors. theta energy: -68.574 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: 4, replica: 1 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -917.691033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.691033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.691033 (E_RNA) where: Base-Base interactions energy: -495.159 where: short stacking energy: -229.316 Base-Backbone interact. energy: -0.355 local terms energy: -287.177029 where: bonds (distance) C4'-P energy: -51.380 bonds (distance) P-C4' energy: -59.083 flat angles C4'-P-C4' energy: -60.197 flat angles P-C4'-P energy: -42.606 tors. eta vs tors. theta energy: -73.911 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -894.782016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.782016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.782016 (E_RNA) where: Base-Base interactions energy: -497.114 where: short stacking energy: -221.116 Base-Backbone interact. energy: -2.128 local terms energy: -260.540453 where: bonds (distance) C4'-P energy: -45.024 bonds (distance) P-C4' energy: -51.827 flat angles C4'-P-C4' energy: -61.380 flat angles P-C4'-P energy: -36.429 tors. eta vs tors. theta energy: -65.880 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: 6, replica: 10 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -868.504489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.504489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.504489 (E_RNA) where: Base-Base interactions energy: -483.549 where: short stacking energy: -215.020 Base-Backbone interact. energy: 0.944 local terms energy: -250.899726 where: bonds (distance) C4'-P energy: -37.925 bonds (distance) P-C4' energy: -59.783 flat angles C4'-P-C4' energy: -53.535 flat angles P-C4'-P energy: -40.948 tors. eta vs tors. theta energy: -58.709 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: 7, replica: 8 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -844.239776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.239776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.439776 (E_RNA) where: Base-Base interactions energy: -452.707 where: short stacking energy: -198.023 Base-Backbone interact. energy: -1.202 local terms energy: -253.531147 where: bonds (distance) C4'-P energy: -53.847 bonds (distance) P-C4' energy: -52.200 flat angles C4'-P-C4' energy: -52.407 flat angles P-C4'-P energy: -37.927 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: 8, replica: 2 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -855.094198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.094198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.294198 (E_RNA) where: Base-Base interactions energy: -465.892 where: short stacking energy: -204.030 Base-Backbone interact. energy: -1.681 local terms energy: -250.720892 where: bonds (distance) C4'-P energy: -45.543 bonds (distance) P-C4' energy: -49.430 flat angles C4'-P-C4' energy: -57.412 flat angles P-C4'-P energy: -35.259 tors. eta vs tors. theta energy: -63.077 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: 9, replica: 6 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -762.484957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.484957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.484957 (E_RNA) where: Base-Base interactions energy: -412.480 where: short stacking energy: -162.449 Base-Backbone interact. energy: -0.024 local terms energy: -214.981239 where: bonds (distance) C4'-P energy: -50.259 bonds (distance) P-C4' energy: -48.109 flat angles C4'-P-C4' energy: -46.935 flat angles P-C4'-P energy: -31.622 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: 10, replica: 7 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -744.813021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.813021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.013021 (E_RNA) where: Base-Base interactions energy: -405.528 where: short stacking energy: -169.981 Base-Backbone interact. energy: -0.574 local terms energy: -201.910603 where: bonds (distance) C4'-P energy: -34.725 bonds (distance) P-C4' energy: -40.093 flat angles C4'-P-C4' energy: -50.281 flat angles P-C4'-P energy: -32.513 tors. eta vs tors. theta energy: -44.298 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -1093.094937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.094937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.094937 (E_RNA) where: Base-Base interactions energy: -657.041 where: short stacking energy: -270.332 Base-Backbone interact. energy: -1.377 local terms energy: -299.677633 where: bonds (distance) C4'-P energy: -50.345 bonds (distance) P-C4' energy: -58.188 flat angles C4'-P-C4' energy: -68.233 flat angles P-C4'-P energy: -38.702 tors. eta vs tors. theta energy: -84.210 Dist. restrs. and SS energy: -135.000 (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: 75 Temperature: 0.950000 Total energy: -1068.032454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.032454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.232454 (E_RNA) where: Base-Base interactions energy: -647.906 where: short stacking energy: -261.803 Base-Backbone interact. energy: -3.156 local terms energy: -280.170540 where: bonds (distance) C4'-P energy: -49.686 bonds (distance) P-C4' energy: -52.209 flat angles C4'-P-C4' energy: -58.675 flat angles P-C4'-P energy: -43.960 tors. eta vs tors. theta energy: -75.640 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -939.698023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.698023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.698023 (E_RNA) where: Base-Base interactions energy: -514.891 where: short stacking energy: -237.350 Base-Backbone interact. energy: -0.200 local terms energy: -289.606497 where: bonds (distance) C4'-P energy: -63.587 bonds (distance) P-C4' energy: -58.707 flat angles C4'-P-C4' energy: -52.626 flat angles P-C4'-P energy: -47.206 tors. eta vs tors. theta energy: -67.480 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: 4, replica: 1 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -898.223082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.223082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.823082 (E_RNA) where: Base-Base interactions energy: -505.680 where: short stacking energy: -228.353 Base-Backbone interact. energy: 0.224 local terms energy: -261.367586 where: bonds (distance) C4'-P energy: -48.923 bonds (distance) P-C4' energy: -58.527 flat angles C4'-P-C4' energy: -58.932 flat angles P-C4'-P energy: -35.882 tors. eta vs tors. theta energy: -59.104 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: 5, replica: 3 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -895.792518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.792518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.992518 (E_RNA) where: Base-Base interactions energy: -498.336 where: short stacking energy: -233.614 Base-Backbone interact. energy: 1.305 local terms energy: -261.961960 where: bonds (distance) C4'-P energy: -47.525 bonds (distance) P-C4' energy: -52.989 flat angles C4'-P-C4' energy: -56.112 flat angles P-C4'-P energy: -37.665 tors. eta vs tors. theta energy: -67.672 Dist. restrs. and SS energy: -136.800 (S_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: 75 Temperature: 1.150000 Total energy: -867.255479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.255479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.855479 (E_RNA) where: Base-Base interactions energy: -472.681 where: short stacking energy: -216.279 Base-Backbone interact. energy: 2.852 local terms energy: -266.027025 where: bonds (distance) C4'-P energy: -51.492 bonds (distance) P-C4' energy: -56.535 flat angles C4'-P-C4' energy: -59.514 flat angles P-C4'-P energy: -34.755 tors. eta vs tors. theta energy: -63.731 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: 7, replica: 8 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -854.410592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.410592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.410592 (E_RNA) where: Base-Base interactions energy: -471.957 where: short stacking energy: -200.347 Base-Backbone interact. energy: 0.156 local terms energy: -247.609558 where: bonds (distance) C4'-P energy: -43.066 bonds (distance) P-C4' energy: -53.532 flat angles C4'-P-C4' energy: -53.864 flat angles P-C4'-P energy: -36.535 tors. eta vs tors. theta energy: -60.613 Dist. restrs. and SS energy: -135.000 (S_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: 75 Temperature: 1.250000 Total energy: -823.694570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.694570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.694570 (E_RNA) where: Base-Base interactions energy: -438.734 where: short stacking energy: -183.910 Base-Backbone interact. energy: -1.542 local terms energy: -248.418137 where: bonds (distance) C4'-P energy: -42.150 bonds (distance) P-C4' energy: -56.457 flat angles C4'-P-C4' energy: -57.362 flat angles P-C4'-P energy: -34.748 tors. eta vs tors. theta energy: -57.701 Dist. restrs. and SS energy: -135.000 (S_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: 75 Temperature: 1.300000 Total energy: -782.931434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.931434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.731434 (E_RNA) where: Base-Base interactions energy: -410.761 where: short stacking energy: -175.297 Base-Backbone interact. energy: 2.561 local terms energy: -241.531870 where: bonds (distance) C4'-P energy: -53.909 bonds (distance) P-C4' energy: -50.312 flat angles C4'-P-C4' energy: -54.529 flat angles P-C4'-P energy: -28.162 tors. eta vs tors. theta energy: -54.620 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: 10, replica: 7 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -748.598823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.598823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.598823 (E_RNA) where: Base-Base interactions energy: -399.314 where: short stacking energy: -181.310 Base-Backbone interact. energy: -0.099 local terms energy: -214.185609 where: bonds (distance) C4'-P energy: -54.860 bonds (distance) P-C4' energy: -40.724 flat angles C4'-P-C4' energy: -50.094 flat angles P-C4'-P energy: -27.122 tors. eta vs tors. theta energy: -41.385 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: 4 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -1078.836484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.836484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.836484 (E_RNA) where: Base-Base interactions energy: -648.866 where: short stacking energy: -270.063 Base-Backbone interact. energy: -1.681 local terms energy: -293.289460 where: bonds (distance) C4'-P energy: -58.851 bonds (distance) P-C4' energy: -54.731 flat angles C4'-P-C4' energy: -59.369 flat angles P-C4'-P energy: -38.359 tors. eta vs tors. theta energy: -81.981 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: 2, replica: 9 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -1066.943301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.943301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.143301 (E_RNA) where: Base-Base interactions energy: -645.808 where: short stacking energy: -273.918 Base-Backbone interact. energy: -1.918 local terms energy: -282.417011 where: bonds (distance) C4'-P energy: -45.553 bonds (distance) P-C4' energy: -56.379 flat angles C4'-P-C4' energy: -59.104 flat angles P-C4'-P energy: -40.665 tors. eta vs tors. theta energy: -80.716 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: 3, replica: 5 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -925.672650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.672650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.472650 (E_RNA) where: Base-Base interactions energy: -502.465 where: short stacking energy: -229.036 Base-Backbone interact. energy: -3.024 local terms energy: -286.983356 where: bonds (distance) C4'-P energy: -56.980 bonds (distance) P-C4' energy: -56.518 flat angles C4'-P-C4' energy: -59.266 flat angles P-C4'-P energy: -37.299 tors. eta vs tors. theta energy: -76.920 Dist. restrs. and SS energy: -133.200 (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: 76 Temperature: 1.050000 Total energy: -906.704302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.704302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.504302 (E_RNA) where: Base-Base interactions energy: -497.018 where: short stacking energy: -221.092 Base-Backbone interact. energy: -0.487 local terms energy: -275.999846 where: bonds (distance) C4'-P energy: -50.872 bonds (distance) P-C4' energy: -51.447 flat angles C4'-P-C4' energy: -59.396 flat angles P-C4'-P energy: -43.524 tors. eta vs tors. theta energy: -70.761 Dist. restrs. and SS energy: -133.200 (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: 76 Temperature: 1.100000 Total energy: -899.011904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.011904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.811904 (E_RNA) where: Base-Base interactions energy: -504.741 where: short stacking energy: -204.559 Base-Backbone interact. energy: -0.193 local terms energy: -260.877607 where: bonds (distance) C4'-P energy: -47.127 bonds (distance) P-C4' energy: -56.206 flat angles C4'-P-C4' energy: -58.021 flat angles P-C4'-P energy: -35.546 tors. eta vs tors. theta energy: -63.977 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: 6, replica: 3 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -868.703663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.703663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.703663 (E_RNA) where: Base-Base interactions energy: -469.578 where: short stacking energy: -188.472 Base-Backbone interact. energy: -1.367 local terms energy: -262.758614 where: bonds (distance) C4'-P energy: -59.773 bonds (distance) P-C4' energy: -52.548 flat angles C4'-P-C4' energy: -55.806 flat angles P-C4'-P energy: -32.591 tors. eta vs tors. theta energy: -62.040 Dist. restrs. and SS energy: -135.000 (S_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: 76 Temperature: 1.200000 Total energy: -852.402359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.402359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.602359 (E_RNA) where: Base-Base interactions energy: -481.868 where: short stacking energy: -206.433 Base-Backbone interact. energy: -1.687 local terms energy: -232.047655 where: bonds (distance) C4'-P energy: -49.403 bonds (distance) P-C4' energy: -40.084 flat angles C4'-P-C4' energy: -51.778 flat angles P-C4'-P energy: -31.123 tors. eta vs tors. theta energy: -59.659 Dist. restrs. and SS energy: -136.800 (S_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: 76 Temperature: 1.250000 Total energy: -817.306107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.306107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.106107 (E_RNA) where: Base-Base interactions energy: -465.411 where: short stacking energy: -195.891 Base-Backbone interact. energy: -1.165 local terms energy: -217.530166 where: bonds (distance) C4'-P energy: -40.235 bonds (distance) P-C4' energy: -39.772 flat angles C4'-P-C4' energy: -55.648 flat angles P-C4'-P energy: -30.531 tors. eta vs tors. theta energy: -51.345 Dist. restrs. and SS energy: -133.200 (S_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: 76 Temperature: 1.300000 Total energy: -761.633770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.633770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.433770 (E_RNA) where: Base-Base interactions energy: -420.449 where: short stacking energy: -176.675 Base-Backbone interact. energy: 2.463 local terms energy: -210.447904 where: bonds (distance) C4'-P energy: -41.438 bonds (distance) P-C4' energy: -47.514 flat angles C4'-P-C4' energy: -52.738 flat angles P-C4'-P energy: -23.975 tors. eta vs tors. theta energy: -44.783 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -742.896869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.896869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.696869 (E_RNA) where: Base-Base interactions energy: -408.310 where: short stacking energy: -158.815 Base-Backbone interact. energy: -0.220 local terms energy: -201.167292 where: bonds (distance) C4'-P energy: -37.149 bonds (distance) P-C4' energy: -37.795 flat angles C4'-P-C4' energy: -57.886 flat angles P-C4'-P energy: -21.690 tors. eta vs tors. theta energy: -46.648 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: 4 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -1081.425047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.425047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.625047 (E_RNA) where: Base-Base interactions energy: -669.573 where: short stacking energy: -270.155 Base-Backbone interact. energy: -0.079 local terms energy: -274.973178 where: bonds (distance) C4'-P energy: -51.341 bonds (distance) P-C4' energy: -51.214 flat angles C4'-P-C4' energy: -60.583 flat angles P-C4'-P energy: -33.297 tors. eta vs tors. theta energy: -78.539 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -1059.108073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.108073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.108073 (E_RNA) where: Base-Base interactions energy: -628.730 where: short stacking energy: -242.958 Base-Backbone interact. energy: -0.644 local terms energy: -294.734188 where: bonds (distance) C4'-P energy: -61.539 bonds (distance) P-C4' energy: -58.449 flat angles C4'-P-C4' energy: -61.044 flat angles P-C4'-P energy: -41.675 tors. eta vs tors. theta energy: -72.026 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: 3, replica: 5 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -940.206076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.206076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.206076 (E_RNA) where: Base-Base interactions energy: -534.151 where: short stacking energy: -247.909 Base-Backbone interact. energy: 0.408 local terms energy: -271.462838 where: bonds (distance) C4'-P energy: -48.918 bonds (distance) P-C4' energy: -54.299 flat angles C4'-P-C4' energy: -63.364 flat angles P-C4'-P energy: -35.687 tors. eta vs tors. theta energy: -69.195 Dist. restrs. and SS energy: -135.000 (S_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: 77 Temperature: 1.050000 Total energy: -895.569165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.569165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.569165 (E_RNA) where: Base-Base interactions energy: -489.974 where: short stacking energy: -215.404 Base-Backbone interact. energy: -0.188 local terms energy: -270.407195 where: bonds (distance) C4'-P energy: -55.220 bonds (distance) P-C4' energy: -62.694 flat angles C4'-P-C4' energy: -57.772 flat angles P-C4'-P energy: -28.638 tors. eta vs tors. theta energy: -66.084 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: 1 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -886.490221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.490221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.490221 (E_RNA) where: Base-Base interactions energy: -494.890 where: short stacking energy: -221.682 Base-Backbone interact. energy: 0.342 local terms energy: -256.942115 where: bonds (distance) C4'-P energy: -39.773 bonds (distance) P-C4' energy: -48.043 flat angles C4'-P-C4' energy: -57.006 flat angles P-C4'-P energy: -38.346 tors. eta vs tors. theta energy: -73.775 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: 6, replica: 8 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -867.767116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.767116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.767116 (E_RNA) where: Base-Base interactions energy: -472.062 where: short stacking energy: -217.257 Base-Backbone interact. energy: -0.171 local terms energy: -260.534423 where: bonds (distance) C4'-P energy: -49.711 bonds (distance) P-C4' energy: -54.307 flat angles C4'-P-C4' energy: -63.911 flat angles P-C4'-P energy: -27.638 tors. eta vs tors. theta energy: -64.967 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: 7, replica: 3 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -861.650293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.650293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.850293 (E_RNA) where: Base-Base interactions energy: -489.922 where: short stacking energy: -209.980 Base-Backbone interact. energy: -0.433 local terms energy: -234.495131 where: bonds (distance) C4'-P energy: -41.511 bonds (distance) P-C4' energy: -47.135 flat angles C4'-P-C4' energy: -49.040 flat angles P-C4'-P energy: -35.958 tors. eta vs tors. theta energy: -60.851 Dist. restrs. and SS energy: -136.800 (S_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: 77 Temperature: 1.250000 Total energy: -782.945158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.945158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.545158 (E_RNA) where: Base-Base interactions energy: -405.375 where: short stacking energy: -166.432 Base-Backbone interact. energy: -1.590 local terms energy: -244.580592 where: bonds (distance) C4'-P energy: -51.824 bonds (distance) P-C4' energy: -57.291 flat angles C4'-P-C4' energy: -47.028 flat angles P-C4'-P energy: -32.245 tors. eta vs tors. theta energy: -56.193 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -787.447727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.447727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.847727 (E_RNA) where: Base-Base interactions energy: -439.303 where: short stacking energy: -185.516 Base-Backbone interact. energy: -1.963 local terms energy: -216.580931 where: bonds (distance) C4'-P energy: -51.971 bonds (distance) P-C4' energy: -44.776 flat angles C4'-P-C4' energy: -45.240 flat angles P-C4'-P energy: -27.269 tors. eta vs tors. theta energy: -47.325 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -730.011182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.011182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.611182 (E_RNA) where: Base-Base interactions energy: -390.529 where: short stacking energy: -158.436 Base-Backbone interact. energy: -1.213 local terms energy: -206.869167 where: bonds (distance) C4'-P energy: -44.283 bonds (distance) P-C4' energy: -38.978 flat angles C4'-P-C4' energy: -47.312 flat angles P-C4'-P energy: -30.264 tors. eta vs tors. theta energy: -46.032 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: 4 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -1099.106546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.106546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.106546 (E_RNA) where: Base-Base interactions energy: -660.455 where: short stacking energy: -267.523 Base-Backbone interact. energy: -2.918 local terms energy: -300.734126 where: bonds (distance) C4'-P energy: -60.993 bonds (distance) P-C4' energy: -55.642 flat angles C4'-P-C4' energy: -62.475 flat angles P-C4'-P energy: -43.729 tors. eta vs tors. theta energy: -77.895 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: 2, replica: 9 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -1056.361521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.361521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.361521 (E_RNA) where: Base-Base interactions energy: -623.488 where: short stacking energy: -259.073 Base-Backbone interact. energy: -1.099 local terms energy: -296.775104 where: bonds (distance) C4'-P energy: -57.703 bonds (distance) P-C4' energy: -54.542 flat angles C4'-P-C4' energy: -61.509 flat angles P-C4'-P energy: -39.399 tors. eta vs tors. theta energy: -83.623 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: 3, replica: 5 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -962.114171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.114171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.314171 (E_RNA) where: Base-Base interactions energy: -532.575 where: short stacking energy: -248.949 Base-Backbone interact. energy: 0.730 local terms energy: -293.468402 where: bonds (distance) C4'-P energy: -60.854 bonds (distance) P-C4' energy: -49.004 flat angles C4'-P-C4' energy: -65.405 flat angles P-C4'-P energy: -46.475 tors. eta vs tors. theta energy: -71.730 Dist. restrs. and SS energy: -136.800 (S_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: 78 Temperature: 1.050000 Total energy: -895.017742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.017742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.817742 (E_RNA) where: Base-Base interactions energy: -511.143 where: short stacking energy: -228.958 Base-Backbone interact. energy: -0.289 local terms energy: -250.385263 where: bonds (distance) C4'-P energy: -46.980 bonds (distance) P-C4' energy: -52.633 flat angles C4'-P-C4' energy: -55.042 flat angles P-C4'-P energy: -38.608 tors. eta vs tors. theta energy: -57.122 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: 5, replica: 8 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -883.389082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.389082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.189082 (E_RNA) where: Base-Base interactions energy: -489.884 where: short stacking energy: -215.352 Base-Backbone interact. energy: -2.016 local terms energy: -258.289163 where: bonds (distance) C4'-P energy: -42.119 bonds (distance) P-C4' energy: -54.850 flat angles C4'-P-C4' energy: -61.171 flat angles P-C4'-P energy: -30.280 tors. eta vs tors. theta energy: -69.869 Dist. restrs. and SS energy: -133.200 (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: 78 Temperature: 1.150000 Total energy: -872.031873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.031873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.031873 (E_RNA) where: Base-Base interactions energy: -487.602 where: short stacking energy: -210.517 Base-Backbone interact. energy: -0.490 local terms energy: -248.939679 where: bonds (distance) C4'-P energy: -49.578 bonds (distance) P-C4' energy: -53.725 flat angles C4'-P-C4' energy: -57.858 flat angles P-C4'-P energy: -34.059 tors. eta vs tors. theta energy: -53.720 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: 7, replica: 6 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -846.902830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.902830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.702830 (E_RNA) where: Base-Base interactions energy: -459.610 where: short stacking energy: -204.663 Base-Backbone interact. energy: -0.637 local terms energy: -253.456615 where: bonds (distance) C4'-P energy: -49.081 bonds (distance) P-C4' energy: -47.177 flat angles C4'-P-C4' energy: -60.967 flat angles P-C4'-P energy: -41.555 tors. eta vs tors. theta energy: -54.675 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: 8, replica: 3 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -819.491213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.491213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.891213 (E_RNA) where: Base-Base interactions energy: -451.654 where: short stacking energy: -177.178 Base-Backbone interact. energy: 1.297 local terms energy: -239.534652 where: bonds (distance) C4'-P energy: -48.945 bonds (distance) P-C4' energy: -50.704 flat angles C4'-P-C4' energy: -57.050 flat angles P-C4'-P energy: -30.417 tors. eta vs tors. theta energy: -52.418 Dist. restrs. and SS energy: -129.600 (S_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: 78 Temperature: 1.300000 Total energy: -815.315740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.315740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.915740 (E_RNA) where: Base-Base interactions energy: -472.629 where: short stacking energy: -196.113 Base-Backbone interact. energy: 3.305 local terms energy: -214.591873 where: bonds (distance) C4'-P energy: -40.374 bonds (distance) P-C4' energy: -52.530 flat angles C4'-P-C4' energy: -46.371 flat angles P-C4'-P energy: -18.729 tors. eta vs tors. theta energy: -56.588 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -755.565891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.565891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.765891 (E_RNA) where: Base-Base interactions energy: -405.776 where: short stacking energy: -171.681 Base-Backbone interact. energy: -0.722 local terms energy: -212.267148 where: bonds (distance) C4'-P energy: -48.071 bonds (distance) P-C4' energy: -43.850 flat angles C4'-P-C4' energy: -52.000 flat angles P-C4'-P energy: -24.531 tors. eta vs tors. theta energy: -43.816 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -1080.885543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.885543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.885543 (E_RNA) where: Base-Base interactions energy: -646.146 where: short stacking energy: -275.673 Base-Backbone interact. energy: 0.134 local terms energy: -299.873607 where: bonds (distance) C4'-P energy: -56.708 bonds (distance) P-C4' energy: -62.321 flat angles C4'-P-C4' energy: -64.562 flat angles P-C4'-P energy: -37.638 tors. eta vs tors. theta energy: -78.643 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: 2, replica: 9 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -1045.034575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.034575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.834575 (E_RNA) where: Base-Base interactions energy: -612.214 where: short stacking energy: -266.119 Base-Backbone interact. energy: -3.131 local terms energy: -296.490016 where: bonds (distance) C4'-P energy: -56.562 bonds (distance) P-C4' energy: -65.024 flat angles C4'-P-C4' energy: -57.390 flat angles P-C4'-P energy: -36.784 tors. eta vs tors. theta energy: -80.730 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: 3, replica: 5 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -947.583934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.583934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.783934 (E_RNA) where: Base-Base interactions energy: -538.146 where: short stacking energy: -242.266 Base-Backbone interact. energy: -1.062 local terms energy: -271.575968 where: bonds (distance) C4'-P energy: -52.676 bonds (distance) P-C4' energy: -53.113 flat angles C4'-P-C4' energy: -56.030 flat angles P-C4'-P energy: -37.709 tors. eta vs tors. theta energy: -72.049 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: 4, replica: 8 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -888.410011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.410011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.410011 (E_RNA) where: Base-Base interactions energy: -491.161 where: short stacking energy: -215.465 Base-Backbone interact. energy: -0.093 local terms energy: -262.156125 where: bonds (distance) C4'-P energy: -54.561 bonds (distance) P-C4' energy: -58.203 flat angles C4'-P-C4' energy: -48.675 flat angles P-C4'-P energy: -36.320 tors. eta vs tors. theta energy: -64.397 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: 5, replica: 10 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -907.672087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.672087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.672087 (E_RNA) where: Base-Base interactions energy: -494.185 where: short stacking energy: -203.520 Base-Backbone interact. energy: -0.875 local terms energy: -277.611770 where: bonds (distance) C4'-P energy: -60.055 bonds (distance) P-C4' energy: -59.228 flat angles C4'-P-C4' energy: -62.097 flat angles P-C4'-P energy: -37.488 tors. eta vs tors. theta energy: -58.743 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: 6 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -840.944417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.944417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.944417 (E_RNA) where: Base-Base interactions energy: -468.364 where: short stacking energy: -202.054 Base-Backbone interact. energy: -0.846 local terms energy: -236.734995 where: bonds (distance) C4'-P energy: -46.958 bonds (distance) P-C4' energy: -51.245 flat angles C4'-P-C4' energy: -59.719 flat angles P-C4'-P energy: -22.192 tors. eta vs tors. theta energy: -56.620 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: 7, replica: 1 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -845.529124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.529124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.329124 (E_RNA) where: Base-Base interactions energy: -462.426 where: short stacking energy: -201.563 Base-Backbone interact. energy: -0.311 local terms energy: -249.591885 where: bonds (distance) C4'-P energy: -49.743 bonds (distance) P-C4' energy: -51.402 flat angles C4'-P-C4' energy: -55.562 flat angles P-C4'-P energy: -37.498 tors. eta vs tors. theta energy: -55.387 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: 8, replica: 3 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -826.824740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.824740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.824740 (E_RNA) where: Base-Base interactions energy: -442.628 where: short stacking energy: -193.280 Base-Backbone interact. energy: -0.241 local terms energy: -248.955756 where: bonds (distance) C4'-P energy: -49.401 bonds (distance) P-C4' energy: -55.307 flat angles C4'-P-C4' energy: -58.556 flat angles P-C4'-P energy: -33.278 tors. eta vs tors. theta energy: -52.413 Dist. restrs. and SS energy: -135.000 (S_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: 79 Temperature: 1.300000 Total energy: -788.268064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.268064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.268064 (E_RNA) where: Base-Base interactions energy: -408.816 where: short stacking energy: -170.270 Base-Backbone interact. energy: -0.442 local terms energy: -244.010743 where: bonds (distance) C4'-P energy: -45.913 bonds (distance) P-C4' energy: -40.780 flat angles C4'-P-C4' energy: -57.009 flat angles P-C4'-P energy: -45.004 tors. eta vs tors. theta energy: -55.304 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: 7 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -746.078123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.078123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.878123 (E_RNA) where: Base-Base interactions energy: -421.681 where: short stacking energy: -177.796 Base-Backbone interact. energy: -1.284 local terms energy: -198.912578 where: bonds (distance) C4'-P energy: -42.368 bonds (distance) P-C4' energy: -37.604 flat angles C4'-P-C4' energy: -50.214 flat angles P-C4'-P energy: -26.615 tors. eta vs tors. theta energy: -42.112 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: 4 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -1089.727757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.727757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.527757 (E_RNA) where: Base-Base interactions energy: -657.198 where: short stacking energy: -261.134 Base-Backbone interact. energy: -0.396 local terms energy: -298.933370 where: bonds (distance) C4'-P energy: -59.185 bonds (distance) P-C4' energy: -57.896 flat angles C4'-P-C4' energy: -62.431 flat angles P-C4'-P energy: -42.447 tors. eta vs tors. theta energy: -76.974 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: 2, replica: 9 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -1059.334037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.334037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.534037 (E_RNA) where: Base-Base interactions energy: -642.201 where: short stacking energy: -265.606 Base-Backbone interact. energy: 0.409 local terms energy: -280.742140 where: bonds (distance) C4'-P energy: -40.900 bonds (distance) P-C4' energy: -54.644 flat angles C4'-P-C4' energy: -60.063 flat angles P-C4'-P energy: -45.756 tors. eta vs tors. theta energy: -79.379 Dist. restrs. and SS energy: -136.800 (S_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: 80 Temperature: 1.000000 Total energy: -941.591835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.591835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.591835 (E_RNA) where: Base-Base interactions energy: -515.625 where: short stacking energy: -231.427 Base-Backbone interact. energy: -0.404 local terms energy: -290.561997 where: bonds (distance) C4'-P energy: -62.705 bonds (distance) P-C4' energy: -61.321 flat angles C4'-P-C4' energy: -53.526 flat angles P-C4'-P energy: -36.135 tors. eta vs tors. theta energy: -76.874 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -916.767520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.767520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.567520 (E_RNA) where: Base-Base interactions energy: -518.962 where: short stacking energy: -208.799 Base-Backbone interact. energy: -1.162 local terms energy: -263.443833 where: bonds (distance) C4'-P energy: -46.233 bonds (distance) P-C4' energy: -61.142 flat angles C4'-P-C4' energy: -60.997 flat angles P-C4'-P energy: -38.752 tors. eta vs tors. theta energy: -56.319 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: 5, replica: 10 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -915.821812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.821812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.421812 (E_RNA) where: Base-Base interactions energy: -517.336 where: short stacking energy: -235.111 Base-Backbone interact. energy: -1.010 local terms energy: -266.075471 where: bonds (distance) C4'-P energy: -48.605 bonds (distance) P-C4' energy: -54.428 flat angles C4'-P-C4' energy: -62.249 flat angles P-C4'-P energy: -35.856 tors. eta vs tors. theta energy: -64.938 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: 6, replica: 6 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -851.379522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.379522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.779522 (E_RNA) where: Base-Base interactions energy: -471.115 where: short stacking energy: -219.331 Base-Backbone interact. energy: 1.498 local terms energy: -252.162036 where: bonds (distance) C4'-P energy: -50.315 bonds (distance) P-C4' energy: -46.226 flat angles C4'-P-C4' energy: -52.629 flat angles P-C4'-P energy: -43.007 tors. eta vs tors. theta energy: -59.985 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: 7, replica: 3 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -848.373674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.373674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.173674 (E_RNA) where: Base-Base interactions energy: -464.402 where: short stacking energy: -200.303 Base-Backbone interact. energy: -0.170 local terms energy: -250.601685 where: bonds (distance) C4'-P energy: -57.691 bonds (distance) P-C4' energy: -36.717 flat angles C4'-P-C4' energy: -63.806 flat angles P-C4'-P energy: -35.423 tors. eta vs tors. theta energy: -56.965 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: 8, replica: 1 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -819.626116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.626116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.626116 (E_RNA) where: Base-Base interactions energy: -461.457 where: short stacking energy: -180.683 Base-Backbone interact. energy: -0.225 local terms energy: -222.944070 where: bonds (distance) C4'-P energy: -41.089 bonds (distance) P-C4' energy: -53.497 flat angles C4'-P-C4' energy: -50.588 flat angles P-C4'-P energy: -22.902 tors. eta vs tors. theta energy: -54.869 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: 9, replica: 7 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -759.345837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.345837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.945837 (E_RNA) where: Base-Base interactions energy: -404.711 where: short stacking energy: -168.663 Base-Backbone interact. energy: -1.577 local terms energy: -221.657865 where: bonds (distance) C4'-P energy: -41.960 bonds (distance) P-C4' energy: -41.843 flat angles C4'-P-C4' energy: -62.434 flat angles P-C4'-P energy: -27.367 tors. eta vs tors. theta energy: -48.054 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: 10, replica: 2 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -741.522076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.522076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.522076 (E_RNA) where: Base-Base interactions energy: -417.153 where: short stacking energy: -165.328 Base-Backbone interact. energy: 1.005 local terms energy: -190.374091 where: bonds (distance) C4'-P energy: -30.564 bonds (distance) P-C4' energy: -50.317 flat angles C4'-P-C4' energy: -42.842 flat angles P-C4'-P energy: -21.305 tors. eta vs tors. theta energy: -45.345 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: 4 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -1077.391309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.391309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.991309 (E_RNA) where: Base-Base interactions energy: -656.708 where: short stacking energy: -244.267 Base-Backbone interact. energy: -1.172 local terms energy: -288.111507 where: bonds (distance) C4'-P energy: -55.930 bonds (distance) P-C4' energy: -54.238 flat angles C4'-P-C4' energy: -66.845 flat angles P-C4'-P energy: -39.303 tors. eta vs tors. theta energy: -71.795 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -1066.214749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.214749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.414749 (E_RNA) where: Base-Base interactions energy: -630.262 where: short stacking energy: -258.545 Base-Backbone interact. energy: -0.163 local terms energy: -298.990074 where: bonds (distance) C4'-P energy: -55.343 bonds (distance) P-C4' energy: -52.352 flat angles C4'-P-C4' energy: -69.642 flat angles P-C4'-P energy: -39.668 tors. eta vs tors. theta energy: -81.985 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: 3, replica: 5 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -925.365877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.365877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.365877 (E_RNA) where: Base-Base interactions energy: -514.034 where: short stacking energy: -234.920 Base-Backbone interact. energy: -1.363 local terms energy: -274.968870 where: bonds (distance) C4'-P energy: -58.148 bonds (distance) P-C4' energy: -54.607 flat angles C4'-P-C4' energy: -65.372 flat angles P-C4'-P energy: -32.346 tors. eta vs tors. theta energy: -64.496 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: 4, replica: 8 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -912.820056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.820056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.620056 (E_RNA) where: Base-Base interactions energy: -522.746 where: short stacking energy: -222.296 Base-Backbone interact. energy: -1.780 local terms energy: -255.093903 where: bonds (distance) C4'-P energy: -48.592 bonds (distance) P-C4' energy: -57.748 flat angles C4'-P-C4' energy: -58.810 flat angles P-C4'-P energy: -26.920 tors. eta vs tors. theta energy: -63.023 Dist. restrs. and SS energy: -133.200 (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: 81 Temperature: 1.100000 Total energy: -905.260031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.260031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.060031 (E_RNA) where: Base-Base interactions energy: -515.797 where: short stacking energy: -219.758 Base-Backbone interact. energy: -1.250 local terms energy: -255.013379 where: bonds (distance) C4'-P energy: -46.391 bonds (distance) P-C4' energy: -55.311 flat angles C4'-P-C4' energy: -59.322 flat angles P-C4'-P energy: -36.102 tors. eta vs tors. theta energy: -57.887 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: 6, replica: 6 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -858.596026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.596026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.396026 (E_RNA) where: Base-Base interactions energy: -476.857 where: short stacking energy: -208.691 Base-Backbone interact. energy: -1.164 local terms energy: -247.375165 where: bonds (distance) C4'-P energy: -48.144 bonds (distance) P-C4' energy: -49.960 flat angles C4'-P-C4' energy: -55.279 flat angles P-C4'-P energy: -29.846 tors. eta vs tors. theta energy: -64.147 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: 3 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -849.235266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.235266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.435266 (E_RNA) where: Base-Base interactions energy: -467.897 where: short stacking energy: -200.866 Base-Backbone interact. energy: -0.641 local terms energy: -252.897661 where: bonds (distance) C4'-P energy: -52.448 bonds (distance) P-C4' energy: -48.941 flat angles C4'-P-C4' energy: -64.902 flat angles P-C4'-P energy: -24.247 tors. eta vs tors. theta energy: -62.359 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -802.891185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.891185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.091185 (E_RNA) where: Base-Base interactions energy: -448.133 where: short stacking energy: -199.607 Base-Backbone interact. energy: -0.773 local terms energy: -217.184615 where: bonds (distance) C4'-P energy: -45.730 bonds (distance) P-C4' energy: -42.687 flat angles C4'-P-C4' energy: -50.611 flat angles P-C4'-P energy: -29.389 tors. eta vs tors. theta energy: -48.766 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: 9, replica: 1 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -768.300316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.300316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.100316 (E_RNA) where: Base-Base interactions energy: -418.547 where: short stacking energy: -175.556 Base-Backbone interact. energy: -1.061 local terms energy: -215.492317 where: bonds (distance) C4'-P energy: -57.498 bonds (distance) P-C4' energy: -36.409 flat angles C4'-P-C4' energy: -51.642 flat angles P-C4'-P energy: -26.351 tors. eta vs tors. theta energy: -43.592 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -710.090388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.090388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.890388 (E_RNA) where: Base-Base interactions energy: -387.420 where: short stacking energy: -159.547 Base-Backbone interact. energy: -0.076 local terms energy: -198.394029 where: bonds (distance) C4'-P energy: -32.486 bonds (distance) P-C4' energy: -57.858 flat angles C4'-P-C4' energy: -52.459 flat angles P-C4'-P energy: -23.885 tors. eta vs tors. theta energy: -31.707 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: 82 Temperature: 0.900000 Total energy: -1091.909362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.909362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.909362 (E_RNA) where: Base-Base interactions energy: -646.010 where: short stacking energy: -262.026 Base-Backbone interact. energy: 0.084 local terms energy: -310.983306 where: bonds (distance) C4'-P energy: -62.969 bonds (distance) P-C4' energy: -58.294 flat angles C4'-P-C4' energy: -67.893 flat angles P-C4'-P energy: -39.052 tors. eta vs tors. theta energy: -82.776 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: 82 Temperature: 0.950000 Total energy: -1062.408309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.408309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.608309 (E_RNA) where: Base-Base interactions energy: -653.010 where: short stacking energy: -256.331 Base-Backbone interact. energy: -1.040 local terms energy: -271.558597 where: bonds (distance) C4'-P energy: -59.079 bonds (distance) P-C4' energy: -52.596 flat angles C4'-P-C4' energy: -53.294 flat angles P-C4'-P energy: -35.284 tors. eta vs tors. theta energy: -71.306 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: 3, replica: 5 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -903.989826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.989826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.189826 (E_RNA) where: Base-Base interactions energy: -496.945 where: short stacking energy: -217.957 Base-Backbone interact. energy: 0.123 local terms energy: -270.367634 where: bonds (distance) C4'-P energy: -59.544 bonds (distance) P-C4' energy: -45.233 flat angles C4'-P-C4' energy: -60.755 flat angles P-C4'-P energy: -39.918 tors. eta vs tors. theta energy: -64.918 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: 4, replica: 8 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -916.435216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.435216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.435216 (E_RNA) where: Base-Base interactions energy: -509.796 where: short stacking energy: -247.098 Base-Backbone interact. energy: 0.024 local terms energy: -271.663112 where: bonds (distance) C4'-P energy: -49.367 bonds (distance) P-C4' energy: -44.337 flat angles C4'-P-C4' energy: -55.955 flat angles P-C4'-P energy: -45.407 tors. eta vs tors. theta energy: -76.597 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: 5, replica: 6 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -885.033280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.033280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.233280 (E_RNA) where: Base-Base interactions energy: -492.979 where: short stacking energy: -216.747 Base-Backbone interact. energy: 1.679 local terms energy: -256.933591 where: bonds (distance) C4'-P energy: -51.139 bonds (distance) P-C4' energy: -61.670 flat angles C4'-P-C4' energy: -52.868 flat angles P-C4'-P energy: -34.375 tors. eta vs tors. theta energy: -56.881 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: 6, replica: 10 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -883.033786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.033786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.833786 (E_RNA) where: Base-Base interactions energy: -493.863 where: short stacking energy: -217.463 Base-Backbone interact. energy: -0.718 local terms energy: -255.252709 where: bonds (distance) C4'-P energy: -43.870 bonds (distance) P-C4' energy: -54.009 flat angles C4'-P-C4' energy: -53.758 flat angles P-C4'-P energy: -37.593 tors. eta vs tors. theta energy: -66.023 Dist. restrs. and SS energy: -133.200 (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: 82 Temperature: 1.200000 Total energy: -867.833294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.833294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.833294 (E_RNA) where: Base-Base interactions energy: -480.062 where: short stacking energy: -191.765 Base-Backbone interact. energy: -0.253 local terms energy: -252.517830 where: bonds (distance) C4'-P energy: -52.541 bonds (distance) P-C4' energy: -54.049 flat angles C4'-P-C4' energy: -58.123 flat angles P-C4'-P energy: -29.031 tors. eta vs tors. theta energy: -58.774 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -780.754149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.754149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.754149 (E_RNA) where: Base-Base interactions energy: -425.182 where: short stacking energy: -181.627 Base-Backbone interact. energy: 1.208 local terms energy: -221.779500 where: bonds (distance) C4'-P energy: -49.517 bonds (distance) P-C4' energy: -47.874 flat angles C4'-P-C4' energy: -44.913 flat angles P-C4'-P energy: -34.715 tors. eta vs tors. theta energy: -44.761 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. 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: -747.710485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.710485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.910485 (E_RNA) where: Base-Base interactions energy: -423.134 where: short stacking energy: -187.176 Base-Backbone interact. energy: 2.900 local terms energy: -190.676004 where: bonds (distance) C4'-P energy: -43.261 bonds (distance) P-C4' energy: -19.702 flat angles C4'-P-C4' energy: -46.514 flat angles P-C4'-P energy: -38.370 tors. eta vs tors. theta energy: -42.829 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: 10, replica: 2 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -681.189670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.189670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.189670 (E_RNA) where: Base-Base interactions energy: -362.140 where: short stacking energy: -146.240 Base-Backbone interact. energy: -1.478 local terms energy: -191.571156 where: bonds (distance) C4'-P energy: -44.608 bonds (distance) P-C4' energy: -46.771 flat angles C4'-P-C4' energy: -41.881 flat angles P-C4'-P energy: -19.619 tors. eta vs tors. theta energy: -38.693 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -1089.702918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.702918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.902918 (E_RNA) where: Base-Base interactions energy: -649.785 where: short stacking energy: -280.989 Base-Backbone interact. energy: 1.446 local terms energy: -304.563144 where: bonds (distance) C4'-P energy: -60.534 bonds (distance) P-C4' energy: -61.507 flat angles C4'-P-C4' energy: -60.021 flat angles P-C4'-P energy: -39.803 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: 4 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -1065.174759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.174759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.374759 (E_RNA) where: Base-Base interactions energy: -648.007 where: short stacking energy: -257.246 Base-Backbone interact. energy: -0.541 local terms energy: -279.826686 where: bonds (distance) C4'-P energy: -57.071 bonds (distance) P-C4' energy: -50.254 flat angles C4'-P-C4' energy: -58.025 flat angles P-C4'-P energy: -43.215 tors. eta vs tors. theta energy: -71.261 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: 3, replica: 5 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -919.183209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.183209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.183209 (E_RNA) where: Base-Base interactions energy: -506.425 where: short stacking energy: -217.425 Base-Backbone interact. energy: -1.659 local terms energy: -276.099186 where: bonds (distance) C4'-P energy: -61.686 bonds (distance) P-C4' energy: -55.742 flat angles C4'-P-C4' energy: -60.043 flat angles P-C4'-P energy: -35.026 tors. eta vs tors. theta energy: -63.602 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: 4, replica: 6 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -914.870279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.870279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.070279 (E_RNA) where: Base-Base interactions energy: -511.879 where: short stacking energy: -219.506 Base-Backbone interact. energy: 0.177 local terms energy: -266.369136 where: bonds (distance) C4'-P energy: -52.344 bonds (distance) P-C4' energy: -62.829 flat angles C4'-P-C4' energy: -60.764 flat angles P-C4'-P energy: -31.373 tors. eta vs tors. theta energy: -59.058 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: 5, replica: 8 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -897.140097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.140097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.140097 (E_RNA) where: Base-Base interactions energy: -500.333 where: short stacking energy: -232.224 Base-Backbone interact. energy: -0.700 local terms energy: -261.106974 where: bonds (distance) C4'-P energy: -46.175 bonds (distance) P-C4' energy: -47.480 flat angles C4'-P-C4' energy: -61.541 flat angles P-C4'-P energy: -39.754 tors. eta vs tors. theta energy: -66.157 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: 6, replica: 10 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -868.079216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.079216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.279216 (E_RNA) where: Base-Base interactions energy: -498.316 where: short stacking energy: -209.415 Base-Backbone interact. energy: 1.822 local terms energy: -234.785317 where: bonds (distance) C4'-P energy: -40.493 bonds (distance) P-C4' energy: -58.344 flat angles C4'-P-C4' energy: -50.229 flat angles P-C4'-P energy: -36.829 tors. eta vs tors. theta energy: -48.890 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: 7, replica: 3 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -881.236463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.236463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.236463 (E_RNA) where: Base-Base interactions energy: -515.761 where: short stacking energy: -227.645 Base-Backbone interact. energy: 0.083 local terms energy: -230.558150 where: bonds (distance) C4'-P energy: -33.798 bonds (distance) P-C4' energy: -53.316 flat angles C4'-P-C4' energy: -50.493 flat angles P-C4'-P energy: -34.910 tors. eta vs tors. theta energy: -58.041 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. 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: -773.058867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.058867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.258867 (E_RNA) where: Base-Base interactions energy: -426.781 where: short stacking energy: -183.431 Base-Backbone interact. energy: -1.176 local terms energy: -217.301781 where: bonds (distance) C4'-P energy: -48.321 bonds (distance) P-C4' energy: -50.489 flat angles C4'-P-C4' energy: -49.797 flat angles P-C4'-P energy: -31.676 tors. eta vs tors. theta energy: -37.018 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: 9, replica: 7 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -752.099777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.099777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.099777 (E_RNA) where: Base-Base interactions energy: -401.922 where: short stacking energy: -169.317 Base-Backbone interact. energy: -1.151 local terms energy: -214.026558 where: bonds (distance) C4'-P energy: -42.423 bonds (distance) P-C4' energy: -48.319 flat angles C4'-P-C4' energy: -48.065 flat angles P-C4'-P energy: -34.614 tors. eta vs tors. theta energy: -40.606 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: 2 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -680.555255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.555255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.355255 (E_RNA) where: Base-Base interactions energy: -343.759 where: short stacking energy: -132.257 Base-Backbone interact. energy: -2.333 local terms energy: -201.263185 where: bonds (distance) C4'-P energy: -42.082 bonds (distance) P-C4' energy: -45.452 flat angles C4'-P-C4' energy: -47.564 flat angles P-C4'-P energy: -26.635 tors. eta vs tors. theta energy: -39.531 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -1091.710621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.710621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.710621 (E_RNA) where: Base-Base interactions energy: -654.265 where: short stacking energy: -277.187 Base-Backbone interact. energy: -0.459 local terms energy: -301.985772 where: bonds (distance) C4'-P energy: -58.129 bonds (distance) P-C4' energy: -60.249 flat angles C4'-P-C4' energy: -59.642 flat angles P-C4'-P energy: -36.995 tors. eta vs tors. theta energy: -86.970 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: 4 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -1073.296017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.296017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.296017 (E_RNA) where: Base-Base interactions energy: -644.364 where: short stacking energy: -265.725 Base-Backbone interact. energy: 0.095 local terms energy: -294.027816 where: bonds (distance) C4'-P energy: -46.471 bonds (distance) P-C4' energy: -56.413 flat angles C4'-P-C4' energy: -66.537 flat angles P-C4'-P energy: -42.913 tors. eta vs tors. theta energy: -81.693 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -939.766319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.766319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.766319 (E_RNA) where: Base-Base interactions energy: -532.652 where: short stacking energy: -228.774 Base-Backbone interact. energy: -0.583 local terms energy: -271.531738 where: bonds (distance) C4'-P energy: -50.548 bonds (distance) P-C4' energy: -55.594 flat angles C4'-P-C4' energy: -62.078 flat angles P-C4'-P energy: -37.829 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: 4, replica: 5 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -905.233673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.233673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.233673 (E_RNA) where: Base-Base interactions energy: -496.179 where: short stacking energy: -219.343 Base-Backbone interact. energy: -1.554 local terms energy: -272.500093 where: bonds (distance) C4'-P energy: -50.021 bonds (distance) P-C4' energy: -53.105 flat angles C4'-P-C4' energy: -54.159 flat angles P-C4'-P energy: -44.339 tors. eta vs tors. theta energy: -70.877 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: 5, replica: 10 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -898.571770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.571770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.371770 (E_RNA) where: Base-Base interactions energy: -507.292 where: short stacking energy: -224.496 Base-Backbone interact. energy: 0.893 local terms energy: -258.973168 where: bonds (distance) C4'-P energy: -52.226 bonds (distance) P-C4' energy: -49.569 flat angles C4'-P-C4' energy: -55.268 flat angles P-C4'-P energy: -43.515 tors. eta vs tors. theta energy: -58.396 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: 8 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -887.453147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.453147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.053147 (E_RNA) where: Base-Base interactions energy: -494.915 where: short stacking energy: -226.809 Base-Backbone interact. energy: -1.401 local terms energy: -259.737320 where: bonds (distance) C4'-P energy: -48.009 bonds (distance) P-C4' energy: -35.637 flat angles C4'-P-C4' energy: -56.402 flat angles P-C4'-P energy: -44.456 tors. eta vs tors. theta energy: -75.233 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: 3 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -829.462303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.462303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.462303 (E_RNA) where: Base-Base interactions energy: -469.351 where: short stacking energy: -206.178 Base-Backbone interact. energy: 5.778 local terms energy: -230.889496 where: bonds (distance) C4'-P energy: -39.870 bonds (distance) P-C4' energy: -48.119 flat angles C4'-P-C4' energy: -52.633 flat angles P-C4'-P energy: -31.457 tors. eta vs tors. theta energy: -58.810 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -793.719453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.719453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.719453 (E_RNA) where: Base-Base interactions energy: -446.624 where: short stacking energy: -201.476 Base-Backbone interact. energy: -0.549 local terms energy: -211.545769 where: bonds (distance) C4'-P energy: -48.237 bonds (distance) P-C4' energy: -31.670 flat angles C4'-P-C4' energy: -53.416 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: -57.742 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -767.648546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.648546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.848546 (E_RNA) where: Base-Base interactions energy: -424.294 where: short stacking energy: -179.957 Base-Backbone interact. energy: -1.245 local terms energy: -205.309679 where: bonds (distance) C4'-P energy: -49.759 bonds (distance) P-C4' energy: -39.702 flat angles C4'-P-C4' energy: -45.399 flat angles P-C4'-P energy: -22.207 tors. eta vs tors. theta energy: -48.242 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -689.835948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.835948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.035948 (E_RNA) where: Base-Base interactions energy: -387.857 where: short stacking energy: -166.068 Base-Backbone interact. energy: 1.085 local terms energy: -184.264146 where: bonds (distance) C4'-P energy: -29.556 bonds (distance) P-C4' energy: -42.618 flat angles C4'-P-C4' energy: -51.453 flat angles P-C4'-P energy: -18.093 tors. eta vs tors. theta energy: -42.544 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -1085.700844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.700844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.900844 (E_RNA) where: Base-Base interactions energy: -648.631 where: short stacking energy: -253.342 Base-Backbone interact. energy: 1.731 local terms energy: -302.000198 where: bonds (distance) C4'-P energy: -58.505 bonds (distance) P-C4' energy: -52.610 flat angles C4'-P-C4' energy: -65.115 flat angles P-C4'-P energy: -47.963 tors. eta vs tors. theta energy: -77.807 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: 2, replica: 4 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -1073.683594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.683594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.883594 (E_RNA) where: Base-Base interactions energy: -648.273 where: short stacking energy: -274.429 Base-Backbone interact. energy: -1.094 local terms energy: -287.516685 where: bonds (distance) C4'-P energy: -56.171 bonds (distance) P-C4' energy: -49.022 flat angles C4'-P-C4' energy: -63.977 flat angles P-C4'-P energy: -44.576 tors. eta vs tors. theta energy: -73.771 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: 3, replica: 6 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -962.524571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.524571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.524572 (E_RNA) where: Base-Base interactions energy: -544.107 where: short stacking energy: -241.886 Base-Backbone interact. energy: -0.191 local terms energy: -283.225993 where: bonds (distance) C4'-P energy: -55.698 bonds (distance) P-C4' energy: -53.270 flat angles C4'-P-C4' energy: -62.357 flat angles P-C4'-P energy: -43.317 tors. eta vs tors. theta energy: -68.584 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: 4, replica: 5 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -922.880038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.880038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.080038 (E_RNA) where: Base-Base interactions energy: -518.396 where: short stacking energy: -228.029 Base-Backbone interact. energy: -1.576 local terms energy: -266.108541 where: bonds (distance) C4'-P energy: -57.044 bonds (distance) P-C4' energy: -49.022 flat angles C4'-P-C4' energy: -51.645 flat angles P-C4'-P energy: -41.612 tors. eta vs tors. theta energy: -66.785 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: 5, replica: 10 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -883.021907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.021907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.021907 (E_RNA) where: Base-Base interactions energy: -499.030 where: short stacking energy: -207.833 Base-Backbone interact. energy: -0.859 local terms energy: -248.133254 where: bonds (distance) C4'-P energy: -48.601 bonds (distance) P-C4' energy: -54.150 flat angles C4'-P-C4' energy: -59.191 flat angles P-C4'-P energy: -25.870 tors. eta vs tors. theta energy: -60.323 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: 6, replica: 8 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -867.606528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.606528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.006528 (E_RNA) where: Base-Base interactions energy: -479.543 where: short stacking energy: -210.396 Base-Backbone interact. energy: 0.605 local terms energy: -259.069313 where: bonds (distance) C4'-P energy: -49.959 bonds (distance) P-C4' energy: -52.567 flat angles C4'-P-C4' energy: -57.833 flat angles P-C4'-P energy: -31.416 tors. eta vs tors. theta energy: -67.295 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -833.958988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.958988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.758988 (E_RNA) where: Base-Base interactions energy: -468.579 where: short stacking energy: -209.216 Base-Backbone interact. energy: 0.355 local terms energy: -232.534958 where: bonds (distance) C4'-P energy: -49.220 bonds (distance) P-C4' energy: -42.612 flat angles C4'-P-C4' energy: -57.105 flat angles P-C4'-P energy: -29.875 tors. eta vs tors. theta energy: -53.723 Dist. restrs. and SS energy: -133.200 (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: 85 Temperature: 1.250000 Total energy: -778.540198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.540198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.340198 (E_RNA) where: Base-Base interactions energy: -416.294 where: short stacking energy: -185.827 Base-Backbone interact. energy: -0.018 local terms energy: -229.028245 where: bonds (distance) C4'-P energy: -51.092 bonds (distance) P-C4' energy: -49.835 flat angles C4'-P-C4' energy: -46.291 flat angles P-C4'-P energy: -34.075 tors. eta vs tors. theta energy: -47.736 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -770.888962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.888962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.888962 (E_RNA) where: Base-Base interactions energy: -418.626 where: short stacking energy: -174.415 Base-Backbone interact. energy: -1.127 local terms energy: -216.136094 where: bonds (distance) C4'-P energy: -49.647 bonds (distance) P-C4' energy: -47.347 flat angles C4'-P-C4' energy: -39.711 flat angles P-C4'-P energy: -20.485 tors. eta vs tors. theta energy: -58.947 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: 10, replica: 2 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -653.414005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.414005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.014005 (E_RNA) where: Base-Base interactions energy: -318.380 where: short stacking energy: -118.875 Base-Backbone interact. energy: -1.364 local terms energy: -202.269812 where: bonds (distance) C4'-P energy: -49.170 bonds (distance) P-C4' energy: -46.694 flat angles C4'-P-C4' energy: -48.558 flat angles P-C4'-P energy: -34.198 tors. eta vs tors. theta energy: -23.650 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -1090.036167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.036167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.036167 (E_RNA) where: Base-Base interactions energy: -652.626 where: short stacking energy: -265.401 Base-Backbone interact. energy: 0.822 local terms energy: -303.231521 where: bonds (distance) C4'-P energy: -61.533 bonds (distance) P-C4' energy: -62.701 flat angles C4'-P-C4' energy: -61.114 flat angles P-C4'-P energy: -40.050 tors. eta vs tors. theta energy: -77.834 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: 2, replica: 4 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -1060.805372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.805372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.005372 (E_RNA) where: Base-Base interactions energy: -638.321 where: short stacking energy: -244.771 Base-Backbone interact. energy: -0.069 local terms energy: -285.615258 where: bonds (distance) C4'-P energy: -56.687 bonds (distance) P-C4' energy: -57.969 flat angles C4'-P-C4' energy: -63.180 flat angles P-C4'-P energy: -38.189 tors. eta vs tors. theta energy: -69.591 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: 3, replica: 6 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -960.662102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.662102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.862102 (E_RNA) where: Base-Base interactions energy: -536.431 where: short stacking energy: -236.583 Base-Backbone interact. energy: -0.894 local terms energy: -286.537315 where: bonds (distance) C4'-P energy: -61.216 bonds (distance) P-C4' energy: -57.192 flat angles C4'-P-C4' energy: -59.592 flat angles P-C4'-P energy: -37.888 tors. eta vs tors. theta energy: -70.649 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: 4, replica: 5 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -941.471252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.471252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.271252 (E_RNA) where: Base-Base interactions energy: -549.076 where: short stacking energy: -238.206 Base-Backbone interact. energy: -0.533 local terms energy: -258.662145 where: bonds (distance) C4'-P energy: -47.910 bonds (distance) P-C4' energy: -47.773 flat angles C4'-P-C4' energy: -57.587 flat angles P-C4'-P energy: -39.881 tors. eta vs tors. theta energy: -65.510 Dist. restrs. and SS energy: -133.200 (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: 86 Temperature: 1.100000 Total energy: -907.614116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.614116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.614116 (E_RNA) where: Base-Base interactions energy: -517.876 where: short stacking energy: -232.936 Base-Backbone interact. energy: -0.081 local terms energy: -254.657086 where: bonds (distance) C4'-P energy: -50.691 bonds (distance) P-C4' energy: -47.324 flat angles C4'-P-C4' energy: -56.867 flat angles P-C4'-P energy: -34.376 tors. eta vs tors. theta energy: -65.399 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: 6, replica: 10 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -859.686202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.686202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.686202 (E_RNA) where: Base-Base interactions energy: -492.669 where: short stacking energy: -212.705 Base-Backbone interact. energy: -0.916 local terms energy: -231.101587 where: bonds (distance) C4'-P energy: -41.125 bonds (distance) P-C4' energy: -52.417 flat angles C4'-P-C4' energy: -49.447 flat angles P-C4'-P energy: -25.877 tors. eta vs tors. theta energy: -62.236 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: 7, replica: 3 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -835.880212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.880212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.480212 (E_RNA) where: Base-Base interactions energy: -458.156 where: short stacking energy: -195.437 Base-Backbone interact. energy: -0.742 local terms energy: -245.582159 where: bonds (distance) C4'-P energy: -49.034 bonds (distance) P-C4' energy: -53.404 flat angles C4'-P-C4' energy: -50.917 flat angles P-C4'-P energy: -40.067 tors. eta vs tors. theta energy: -52.160 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. 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: -796.294783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.294783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.294783 (E_RNA) where: Base-Base interactions energy: -433.939 where: short stacking energy: -190.184 Base-Backbone interact. energy: -0.489 local terms energy: -226.867462 where: bonds (distance) C4'-P energy: -32.147 bonds (distance) P-C4' energy: -45.501 flat angles C4'-P-C4' energy: -55.753 flat angles P-C4'-P energy: -36.078 tors. eta vs tors. theta energy: -57.389 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: 9, replica: 1 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -773.578671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.578671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.578671 (E_RNA) where: Base-Base interactions energy: -404.715 where: short stacking energy: -173.867 Base-Backbone interact. energy: -0.827 local terms energy: -233.036660 where: bonds (distance) C4'-P energy: -47.616 bonds (distance) P-C4' energy: -51.501 flat angles C4'-P-C4' energy: -57.484 flat angles P-C4'-P energy: -17.946 tors. eta vs tors. theta energy: -58.490 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: 10, replica: 2 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -664.550844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.550844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.750844 (E_RNA) where: Base-Base interactions energy: -344.201 where: short stacking energy: -154.097 Base-Backbone interact. energy: 7.237 local terms energy: -208.786224 where: bonds (distance) C4'-P energy: -40.493 bonds (distance) P-C4' energy: -52.898 flat angles C4'-P-C4' energy: -49.336 flat angles P-C4'-P energy: -29.613 tors. eta vs tors. theta energy: -36.446 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -1090.935804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.935804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.135804 (E_RNA) where: Base-Base interactions energy: -664.364 where: short stacking energy: -260.829 Base-Backbone interact. energy: -0.593 local terms energy: -289.178701 where: bonds (distance) C4'-P energy: -56.839 bonds (distance) P-C4' energy: -55.636 flat angles C4'-P-C4' energy: -65.428 flat angles P-C4'-P energy: -38.271 tors. eta vs tors. theta energy: -73.006 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -1064.266480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.266480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.066480 (E_RNA) where: Base-Base interactions energy: -639.693 where: short stacking energy: -256.831 Base-Backbone interact. energy: -3.136 local terms energy: -288.237328 where: bonds (distance) C4'-P energy: -51.868 bonds (distance) P-C4' energy: -56.359 flat angles C4'-P-C4' energy: -67.003 flat angles P-C4'-P energy: -42.666 tors. eta vs tors. theta energy: -70.341 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: 3, replica: 6 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -986.336558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.336558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.536558 (E_RNA) where: Base-Base interactions energy: -566.200 where: short stacking energy: -240.545 Base-Backbone interact. energy: 1.998 local terms energy: -285.334497 where: bonds (distance) C4'-P energy: -58.738 bonds (distance) P-C4' energy: -58.758 flat angles C4'-P-C4' energy: -56.128 flat angles P-C4'-P energy: -36.791 tors. eta vs tors. theta energy: -74.920 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: 4, replica: 5 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -926.350740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.350740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.350740 (E_RNA) where: Base-Base interactions energy: -528.886 where: short stacking energy: -235.198 Base-Backbone interact. energy: -0.551 local terms energy: -261.913141 where: bonds (distance) C4'-P energy: -51.742 bonds (distance) P-C4' energy: -42.228 flat angles C4'-P-C4' energy: -53.669 flat angles P-C4'-P energy: -41.591 tors. eta vs tors. theta energy: -72.683 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: 5, replica: 8 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -908.568134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.568134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.368134 (E_RNA) where: Base-Base interactions energy: -504.350 where: short stacking energy: -228.162 Base-Backbone interact. energy: -2.602 local terms energy: -268.415362 where: bonds (distance) C4'-P energy: -46.969 bonds (distance) P-C4' energy: -52.770 flat angles C4'-P-C4' energy: -58.460 flat angles P-C4'-P energy: -37.298 tors. eta vs tors. theta energy: -72.919 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: 6, replica: 10 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -830.907319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.907319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.707319 (E_RNA) where: Base-Base interactions energy: -451.191 where: short stacking energy: -183.861 Base-Backbone interact. energy: -0.196 local terms energy: -246.320759 where: bonds (distance) C4'-P energy: -42.734 bonds (distance) P-C4' energy: -50.935 flat angles C4'-P-C4' energy: -56.598 flat angles P-C4'-P energy: -42.172 tors. eta vs tors. theta energy: -53.881 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: 7, replica: 3 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -833.534230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.534230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.734230 (E_RNA) where: Base-Base interactions energy: -471.138 where: short stacking energy: -201.768 Base-Backbone interact. energy: -1.784 local terms energy: -223.812015 where: bonds (distance) C4'-P energy: -40.882 bonds (distance) P-C4' energy: -51.134 flat angles C4'-P-C4' energy: -52.505 flat angles P-C4'-P energy: -27.542 tors. eta vs tors. theta energy: -51.748 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: 8, replica: 7 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -792.955508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.955508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.955508 (E_RNA) where: Base-Base interactions energy: -432.974 where: short stacking energy: -192.821 Base-Backbone interact. energy: -2.467 local terms energy: -222.513783 where: bonds (distance) C4'-P energy: -38.420 bonds (distance) P-C4' energy: -47.636 flat angles C4'-P-C4' energy: -50.948 flat angles P-C4'-P energy: -31.756 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: 9, replica: 1 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -744.499856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.499856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.299856 (E_RNA) where: Base-Base interactions energy: -378.096 where: short stacking energy: -159.650 Base-Backbone interact. energy: -0.858 local terms energy: -232.345828 where: bonds (distance) C4'-P energy: -56.445 bonds (distance) P-C4' energy: -38.065 flat angles C4'-P-C4' energy: -54.029 flat angles P-C4'-P energy: -37.617 tors. eta vs tors. theta energy: -46.190 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -665.852433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.852433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.052433 (E_RNA) where: Base-Base interactions energy: -350.395 where: short stacking energy: -126.253 Base-Backbone interact. energy: 3.166 local terms energy: -190.822675 where: bonds (distance) C4'-P energy: -45.562 bonds (distance) P-C4' energy: -49.780 flat angles C4'-P-C4' energy: -34.601 flat angles P-C4'-P energy: -37.939 tors. eta vs tors. theta energy: -22.940 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -1062.071261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.071261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.271261 (E_RNA) where: Base-Base interactions energy: -639.272 where: short stacking energy: -266.407 Base-Backbone interact. energy: -2.316 local terms energy: -283.683323 where: bonds (distance) C4'-P energy: -57.551 bonds (distance) P-C4' energy: -49.950 flat angles C4'-P-C4' energy: -60.922 flat angles P-C4'-P energy: -37.033 tors. eta vs tors. theta energy: -78.228 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -1071.822954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.822954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.622954 (E_RNA) where: Base-Base interactions energy: -640.664 where: short stacking energy: -254.975 Base-Backbone interact. energy: -0.972 local terms energy: -296.987208 where: bonds (distance) C4'-P energy: -56.229 bonds (distance) P-C4' energy: -56.322 flat angles C4'-P-C4' energy: -66.499 flat angles P-C4'-P energy: -32.543 tors. eta vs tors. theta energy: -85.394 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: 3, replica: 6 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -985.078276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.078276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.078276 (E_RNA) where: Base-Base interactions energy: -560.677 where: short stacking energy: -243.309 Base-Backbone interact. energy: -0.980 local terms energy: -288.421847 where: bonds (distance) C4'-P energy: -49.918 bonds (distance) P-C4' energy: -53.529 flat angles C4'-P-C4' energy: -70.795 flat angles P-C4'-P energy: -39.373 tors. eta vs tors. theta energy: -74.807 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: 4, replica: 5 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -905.092605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.092605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.092605 (E_RNA) where: Base-Base interactions energy: -508.680 where: short stacking energy: -205.116 Base-Backbone interact. energy: -1.377 local terms energy: -260.034980 where: bonds (distance) C4'-P energy: -52.936 bonds (distance) P-C4' energy: -50.694 flat angles C4'-P-C4' energy: -57.288 flat angles P-C4'-P energy: -38.455 tors. eta vs tors. theta energy: -60.661 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: 5, replica: 8 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -893.817763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.817763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.017763 (E_RNA) where: Base-Base interactions energy: -489.309 where: short stacking energy: -230.879 Base-Backbone interact. energy: -0.880 local terms energy: -266.828310 where: bonds (distance) C4'-P energy: -45.360 bonds (distance) P-C4' energy: -48.175 flat angles C4'-P-C4' energy: -57.147 flat angles P-C4'-P energy: -39.690 tors. eta vs tors. theta energy: -76.456 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: 10 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -822.876199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.876199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.676199 (E_RNA) where: Base-Base interactions energy: -439.775 where: short stacking energy: -189.449 Base-Backbone interact. energy: -0.779 local terms energy: -249.121775 where: bonds (distance) C4'-P energy: -57.060 bonds (distance) P-C4' energy: -52.722 flat angles C4'-P-C4' energy: -54.209 flat angles P-C4'-P energy: -31.076 tors. eta vs tors. theta energy: -54.055 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: 7, replica: 3 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -848.055302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.055302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.055302 (E_RNA) where: Base-Base interactions energy: -476.436 where: short stacking energy: -205.749 Base-Backbone interact. energy: -0.694 local terms energy: -235.925901 where: bonds (distance) C4'-P energy: -42.711 bonds (distance) P-C4' energy: -46.489 flat angles C4'-P-C4' energy: -54.158 flat angles P-C4'-P energy: -33.247 tors. eta vs tors. theta energy: -59.321 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -800.318147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.318147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.118147 (E_RNA) where: Base-Base interactions energy: -416.333 where: short stacking energy: -170.274 Base-Backbone interact. energy: -1.326 local terms energy: -249.459495 where: bonds (distance) C4'-P energy: -53.542 bonds (distance) P-C4' energy: -54.629 flat angles C4'-P-C4' energy: -52.451 flat angles P-C4'-P energy: -37.216 tors. eta vs tors. theta energy: -51.621 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -748.397204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.397204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.997204 (E_RNA) where: Base-Base interactions energy: -397.552 where: short stacking energy: -163.517 Base-Backbone interact. energy: -1.315 local terms energy: -218.130445 where: bonds (distance) C4'-P energy: -40.175 bonds (distance) P-C4' energy: -49.488 flat angles C4'-P-C4' energy: -53.133 flat angles P-C4'-P energy: -29.512 tors. eta vs tors. theta energy: -45.822 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: 10, replica: 2 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -704.347023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.347023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.747023 (E_RNA) where: Base-Base interactions energy: -382.488 where: short stacking energy: -149.338 Base-Backbone interact. energy: 3.892 local terms energy: -196.150748 where: bonds (distance) C4'-P energy: -43.164 bonds (distance) P-C4' energy: -40.645 flat angles C4'-P-C4' energy: -43.231 flat angles P-C4'-P energy: -29.121 tors. eta vs tors. theta energy: -39.991 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -1077.591798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.591798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.391798 (E_RNA) where: Base-Base interactions energy: -638.208 where: short stacking energy: -265.181 Base-Backbone interact. energy: -2.634 local terms energy: -303.549754 where: bonds (distance) C4'-P energy: -50.638 bonds (distance) P-C4' energy: -56.211 flat angles C4'-P-C4' energy: -74.521 flat angles P-C4'-P energy: -43.392 tors. eta vs tors. theta energy: -78.787 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: 9 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -1078.564429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.564429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.764429 (E_RNA) where: Base-Base interactions energy: -647.528 where: short stacking energy: -270.241 Base-Backbone interact. energy: -1.184 local terms energy: -293.052478 where: bonds (distance) C4'-P energy: -45.562 bonds (distance) P-C4' energy: -56.316 flat angles C4'-P-C4' energy: -67.070 flat angles P-C4'-P energy: -42.141 tors. eta vs tors. theta energy: -81.964 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: 3, replica: 6 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -964.011775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.011775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.611775 (E_RNA) where: Base-Base interactions energy: -558.075 where: short stacking energy: -241.780 Base-Backbone interact. energy: -0.264 local terms energy: -274.272885 where: bonds (distance) C4'-P energy: -53.081 bonds (distance) P-C4' energy: -62.573 flat angles C4'-P-C4' energy: -50.498 flat angles P-C4'-P energy: -38.719 tors. eta vs tors. theta energy: -69.401 Dist. restrs. and SS energy: -131.400 (S_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: 89 Temperature: 1.050000 Total energy: -890.507171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.507171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.507171 (E_RNA) where: Base-Base interactions energy: -501.174 where: short stacking energy: -213.200 Base-Backbone interact. energy: -0.422 local terms energy: -253.910624 where: bonds (distance) C4'-P energy: -61.726 bonds (distance) P-C4' energy: -52.613 flat angles C4'-P-C4' energy: -60.171 flat angles P-C4'-P energy: -19.868 tors. eta vs tors. theta energy: -59.534 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: 5, replica: 8 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -893.257736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.257736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.457736 (E_RNA) where: Base-Base interactions energy: -506.177 where: short stacking energy: -217.161 Base-Backbone interact. energy: -0.500 local terms energy: -249.780880 where: bonds (distance) C4'-P energy: -50.398 bonds (distance) P-C4' energy: -56.643 flat angles C4'-P-C4' energy: -59.118 flat angles P-C4'-P energy: -35.899 tors. eta vs tors. theta energy: -47.723 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -874.330730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.330730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.130730 (E_RNA) where: Base-Base interactions energy: -496.798 where: short stacking energy: -221.841 Base-Backbone interact. energy: -0.595 local terms energy: -243.736886 where: bonds (distance) C4'-P energy: -48.892 bonds (distance) P-C4' energy: -52.961 flat angles C4'-P-C4' energy: -48.681 flat angles P-C4'-P energy: -37.286 tors. eta vs tors. theta energy: -55.917 Dist. restrs. and SS energy: -133.200 (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: 89 Temperature: 1.200000 Total energy: -804.693943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.693943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.693943 (E_RNA) where: Base-Base interactions energy: -439.782 where: short stacking energy: -168.866 Base-Backbone interact. energy: 0.106 local terms energy: -230.017828 where: bonds (distance) C4'-P energy: -48.238 bonds (distance) P-C4' energy: -52.709 flat angles C4'-P-C4' energy: -47.129 flat angles P-C4'-P energy: -31.576 tors. eta vs tors. theta energy: -50.366 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: 8, replica: 7 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -782.159244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.159244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.959244 (E_RNA) where: Base-Base interactions energy: -417.978 where: short stacking energy: -172.520 Base-Backbone interact. energy: -0.957 local terms energy: -230.024445 where: bonds (distance) C4'-P energy: -49.061 bonds (distance) P-C4' energy: -55.816 flat angles C4'-P-C4' energy: -50.101 flat angles P-C4'-P energy: -31.469 tors. eta vs tors. theta energy: -43.577 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: 1 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -736.993992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.993992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.193992 (E_RNA) where: Base-Base interactions energy: -375.628 where: short stacking energy: -148.404 Base-Backbone interact. energy: -0.425 local terms energy: -224.141526 where: bonds (distance) C4'-P energy: -41.578 bonds (distance) P-C4' energy: -42.687 flat angles C4'-P-C4' energy: -63.144 flat angles P-C4'-P energy: -28.865 tors. eta vs tors. theta energy: -47.867 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: 10, replica: 2 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -715.998452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.998452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.398452 (E_RNA) where: Base-Base interactions energy: -379.617 where: short stacking energy: -154.083 Base-Backbone interact. energy: 1.294 local terms energy: -208.074966 where: bonds (distance) C4'-P energy: -40.831 bonds (distance) P-C4' energy: -46.637 flat angles C4'-P-C4' energy: -48.878 flat angles P-C4'-P energy: -31.640 tors. eta vs tors. theta energy: -40.088 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -1092.173226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.173226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.373226 (E_RNA) where: Base-Base interactions energy: -653.680 where: short stacking energy: -270.357 Base-Backbone interact. energy: 0.674 local terms energy: -302.366403 where: bonds (distance) C4'-P energy: -56.012 bonds (distance) P-C4' energy: -61.151 flat angles C4'-P-C4' energy: -62.093 flat angles P-C4'-P energy: -44.357 tors. eta vs tors. theta energy: -78.753 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: 2, replica: 4 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -1052.918678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.918678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.918678 (E_RNA) where: Base-Base interactions energy: -630.126 where: short stacking energy: -258.376 Base-Backbone interact. energy: 0.814 local terms energy: -288.607058 where: bonds (distance) C4'-P energy: -48.996 bonds (distance) P-C4' energy: -54.783 flat angles C4'-P-C4' energy: -58.039 flat angles P-C4'-P energy: -48.127 tors. eta vs tors. theta energy: -78.663 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: 3, replica: 6 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -976.869462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.869462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.069462 (E_RNA) where: Base-Base interactions energy: -549.990 where: short stacking energy: -256.817 Base-Backbone interact. energy: -0.159 local terms energy: -289.920412 where: bonds (distance) C4'-P energy: -52.534 bonds (distance) P-C4' energy: -58.767 flat angles C4'-P-C4' energy: -65.000 flat angles P-C4'-P energy: -39.480 tors. eta vs tors. theta energy: -74.140 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: 4, replica: 5 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -919.123545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.123545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.123545 (E_RNA) where: Base-Base interactions energy: -514.336 where: short stacking energy: -234.625 Base-Backbone interact. energy: -0.415 local terms energy: -269.372266 where: bonds (distance) C4'-P energy: -49.709 bonds (distance) P-C4' energy: -54.147 flat angles C4'-P-C4' energy: -57.307 flat angles P-C4'-P energy: -40.253 tors. eta vs tors. theta energy: -67.956 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: 5, replica: 8 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -902.397596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.397596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.997596 (E_RNA) where: Base-Base interactions energy: -504.726 where: short stacking energy: -240.295 Base-Backbone interact. energy: -1.519 local terms energy: -264.752689 where: bonds (distance) C4'-P energy: -54.385 bonds (distance) P-C4' energy: -52.009 flat angles C4'-P-C4' energy: -54.998 flat angles P-C4'-P energy: -33.828 tors. eta vs tors. theta energy: -69.533 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -880.926498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.926498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.926498 (E_RNA) where: Base-Base interactions energy: -482.820 where: short stacking energy: -224.396 Base-Backbone interact. energy: -0.516 local terms energy: -262.590572 where: bonds (distance) C4'-P energy: -48.784 bonds (distance) P-C4' energy: -48.924 flat angles C4'-P-C4' energy: -59.772 flat angles P-C4'-P energy: -30.967 tors. eta vs tors. theta energy: -74.144 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: 7, replica: 10 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -811.536821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.536821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.336821 (E_RNA) where: Base-Base interactions energy: -465.618 where: short stacking energy: -205.132 Base-Backbone interact. energy: 0.206 local terms energy: -212.924942 where: bonds (distance) C4'-P energy: -31.792 bonds (distance) P-C4' energy: -43.191 flat angles C4'-P-C4' energy: -51.570 flat angles P-C4'-P energy: -34.406 tors. eta vs tors. theta energy: -51.966 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: 8, replica: 7 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -778.360742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.360742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.560742 (E_RNA) where: Base-Base interactions energy: -418.570 where: short stacking energy: -195.459 Base-Backbone interact. energy: -0.490 local terms energy: -231.500948 where: bonds (distance) C4'-P energy: -48.395 bonds (distance) P-C4' energy: -41.226 flat angles C4'-P-C4' energy: -53.872 flat angles P-C4'-P energy: -33.554 tors. eta vs tors. theta energy: -54.453 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: 2 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -746.773367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.773367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.173367 (E_RNA) where: Base-Base interactions energy: -393.379 where: short stacking energy: -175.335 Base-Backbone interact. energy: -0.787 local terms energy: -223.008295 where: bonds (distance) C4'-P energy: -59.343 bonds (distance) P-C4' energy: -49.021 flat angles C4'-P-C4' energy: -49.853 flat angles P-C4'-P energy: -22.760 tors. eta vs tors. theta energy: -42.032 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -748.597033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.597033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.197033 (E_RNA) where: Base-Base interactions energy: -385.511 where: short stacking energy: -168.198 Base-Backbone interact. energy: -1.051 local terms energy: -230.634974 where: bonds (distance) C4'-P energy: -51.569 bonds (distance) P-C4' energy: -39.112 flat angles C4'-P-C4' energy: -59.251 flat angles P-C4'-P energy: -36.707 tors. eta vs tors. theta energy: -43.997 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -1088.218534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.218534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.018534 (E_RNA) where: Base-Base interactions energy: -663.944 where: short stacking energy: -260.661 Base-Backbone interact. energy: -0.605 local terms energy: -290.469393 where: bonds (distance) C4'-P energy: -52.552 bonds (distance) P-C4' energy: -48.475 flat angles C4'-P-C4' energy: -62.388 flat angles P-C4'-P energy: -45.462 tors. eta vs tors. theta energy: -81.593 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: 2, replica: 4 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -1052.027742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.027742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.027742 (E_RNA) where: Base-Base interactions energy: -628.070 where: short stacking energy: -250.605 Base-Backbone interact. energy: -1.645 local terms energy: -287.313107 where: bonds (distance) C4'-P energy: -48.049 bonds (distance) P-C4' energy: -69.832 flat angles C4'-P-C4' energy: -60.367 flat angles P-C4'-P energy: -39.262 tors. eta vs tors. theta energy: -69.802 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: 3, replica: 6 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -977.487205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.487205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.687205 (E_RNA) where: Base-Base interactions energy: -569.157 where: short stacking energy: -252.332 Base-Backbone interact. energy: -0.243 local terms energy: -271.287337 where: bonds (distance) C4'-P energy: -46.480 bonds (distance) P-C4' energy: -47.622 flat angles C4'-P-C4' energy: -62.403 flat angles P-C4'-P energy: -40.761 tors. eta vs tors. theta energy: -74.021 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: 4, replica: 8 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -920.899356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.899356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.099356 (E_RNA) where: Base-Base interactions energy: -510.315 where: short stacking energy: -233.388 Base-Backbone interact. energy: -0.895 local terms energy: -272.888714 where: bonds (distance) C4'-P energy: -52.260 bonds (distance) P-C4' energy: -52.650 flat angles C4'-P-C4' energy: -59.130 flat angles P-C4'-P energy: -43.383 tors. eta vs tors. theta energy: -65.465 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: 5, replica: 5 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -903.045033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.045033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.845033 (E_RNA) where: Base-Base interactions energy: -500.076 where: short stacking energy: -215.575 Base-Backbone interact. energy: -2.736 local terms energy: -267.033339 where: bonds (distance) C4'-P energy: -50.617 bonds (distance) P-C4' energy: -50.258 flat angles C4'-P-C4' energy: -56.401 flat angles P-C4'-P energy: -42.690 tors. eta vs tors. theta energy: -67.067 Dist. restrs. and SS energy: -133.200 (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: 91 Temperature: 1.150000 Total energy: -872.293685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.293685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.293685 (E_RNA) where: Base-Base interactions energy: -479.097 where: short stacking energy: -219.609 Base-Backbone interact. energy: 0.639 local terms energy: -258.835340 where: bonds (distance) C4'-P energy: -49.741 bonds (distance) P-C4' energy: -45.930 flat angles C4'-P-C4' energy: -61.645 flat angles P-C4'-P energy: -35.832 tors. eta vs tors. theta energy: -65.688 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: 7, replica: 10 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -839.318435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.318435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.318435 (E_RNA) where: Base-Base interactions energy: -469.891 where: short stacking energy: -198.179 Base-Backbone interact. energy: -0.524 local terms energy: -233.903480 where: bonds (distance) C4'-P energy: -48.816 bonds (distance) P-C4' energy: -44.351 flat angles C4'-P-C4' energy: -59.070 flat angles P-C4'-P energy: -34.280 tors. eta vs tors. theta energy: -47.387 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: 8, replica: 7 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -822.769546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.769546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.969546 (E_RNA) where: Base-Base interactions energy: -440.426 where: short stacking energy: -184.918 Base-Backbone interact. energy: 0.542 local terms energy: -255.086162 where: bonds (distance) C4'-P energy: -51.943 bonds (distance) P-C4' energy: -51.870 flat angles C4'-P-C4' energy: -50.887 flat angles P-C4'-P energy: -45.372 tors. eta vs tors. theta energy: -55.014 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: 2 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -748.010347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.010347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.010347 (E_RNA) where: Base-Base interactions energy: -398.401 where: short stacking energy: -161.712 Base-Backbone interact. energy: -2.345 local terms energy: -212.264767 where: bonds (distance) C4'-P energy: -41.380 bonds (distance) P-C4' energy: -49.719 flat angles C4'-P-C4' energy: -43.530 flat angles P-C4'-P energy: -31.166 tors. eta vs tors. theta energy: -46.469 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: 10, replica: 1 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -741.794930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.794930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.194930 (E_RNA) where: Base-Base interactions energy: -402.914 where: short stacking energy: -180.723 Base-Backbone interact. energy: -2.036 local terms energy: -207.244257 where: bonds (distance) C4'-P energy: -38.335 bonds (distance) P-C4' energy: -48.447 flat angles C4'-P-C4' energy: -52.070 flat angles P-C4'-P energy: -24.479 tors. eta vs tors. theta energy: -43.914 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -1088.447938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.447938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.647938 (E_RNA) where: Base-Base interactions energy: -656.523 where: short stacking energy: -262.719 Base-Backbone interact. energy: -1.017 local terms energy: -294.108017 where: bonds (distance) C4'-P energy: -47.621 bonds (distance) P-C4' energy: -64.034 flat angles C4'-P-C4' energy: -62.213 flat angles P-C4'-P energy: -43.176 tors. eta vs tors. theta energy: -77.063 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: 2, replica: 4 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -1050.648389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.648389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.848389 (E_RNA) where: Base-Base interactions energy: -628.432 where: short stacking energy: -252.795 Base-Backbone interact. energy: 1.140 local terms energy: -286.556555 where: bonds (distance) C4'-P energy: -57.288 bonds (distance) P-C4' energy: -56.000 flat angles C4'-P-C4' energy: -62.568 flat angles P-C4'-P energy: -38.775 tors. eta vs tors. theta energy: -71.925 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: 3, replica: 6 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -983.754038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.754038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.954038 (E_RNA) where: Base-Base interactions energy: -562.366 where: short stacking energy: -252.890 Base-Backbone interact. energy: -1.059 local terms energy: -283.528621 where: bonds (distance) C4'-P energy: -47.865 bonds (distance) P-C4' energy: -53.899 flat angles C4'-P-C4' energy: -63.344 flat angles P-C4'-P energy: -42.258 tors. eta vs tors. theta energy: -76.162 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: 4, replica: 8 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -925.224716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.224716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.424716 (E_RNA) where: Base-Base interactions energy: -511.110 where: short stacking energy: -247.008 Base-Backbone interact. energy: -0.499 local terms energy: -276.816108 where: bonds (distance) C4'-P energy: -53.280 bonds (distance) P-C4' energy: -51.996 flat angles C4'-P-C4' energy: -55.040 flat angles P-C4'-P energy: -46.685 tors. eta vs tors. theta energy: -69.816 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -897.602841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.602841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.802841 (E_RNA) where: Base-Base interactions energy: -514.015 where: short stacking energy: -218.527 Base-Backbone interact. energy: -1.355 local terms energy: -245.432474 where: bonds (distance) C4'-P energy: -48.330 bonds (distance) P-C4' energy: -48.257 flat angles C4'-P-C4' energy: -53.075 flat angles P-C4'-P energy: -38.930 tors. eta vs tors. theta energy: -56.840 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: 6, replica: 3 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -845.304238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.304238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.304238 (E_RNA) where: Base-Base interactions energy: -468.967 where: short stacking energy: -208.089 Base-Backbone interact. energy: -0.615 local terms energy: -240.722225 where: bonds (distance) C4'-P energy: -51.456 bonds (distance) P-C4' energy: -48.192 flat angles C4'-P-C4' energy: -48.659 flat angles P-C4'-P energy: -25.570 tors. eta vs tors. theta energy: -66.845 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -817.538206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.538206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.538206 (E_RNA) where: Base-Base interactions energy: -442.491 where: short stacking energy: -195.049 Base-Backbone interact. energy: -0.802 local terms energy: -239.245240 where: bonds (distance) C4'-P energy: -44.951 bonds (distance) P-C4' energy: -63.280 flat angles C4'-P-C4' energy: -44.804 flat angles P-C4'-P energy: -33.078 tors. eta vs tors. theta energy: -53.133 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: 8, replica: 7 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -808.732198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.732198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.732198 (E_RNA) where: Base-Base interactions energy: -445.701 where: short stacking energy: -190.756 Base-Backbone interact. energy: -1.614 local terms energy: -226.417145 where: bonds (distance) C4'-P energy: -47.497 bonds (distance) P-C4' energy: -51.372 flat angles C4'-P-C4' energy: -47.408 flat angles P-C4'-P energy: -37.765 tors. eta vs tors. theta energy: -42.376 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -761.690045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.690045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.890045 (E_RNA) where: Base-Base interactions energy: -429.664 where: short stacking energy: -185.067 Base-Backbone interact. energy: -0.501 local terms energy: -194.725229 where: bonds (distance) C4'-P energy: -42.624 bonds (distance) P-C4' energy: -32.774 flat angles C4'-P-C4' energy: -58.958 flat angles P-C4'-P energy: -29.637 tors. eta vs tors. theta energy: -30.732 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -701.296038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.296038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.096038 (E_RNA) where: Base-Base interactions energy: -365.128 where: short stacking energy: -145.715 Base-Backbone interact. energy: -0.600 local terms energy: -202.368033 where: bonds (distance) C4'-P energy: -48.361 bonds (distance) P-C4' energy: -54.681 flat angles C4'-P-C4' energy: -47.303 flat angles P-C4'-P energy: -15.740 tors. eta vs tors. theta energy: -36.284 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -1089.051908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.051908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.051908 (E_RNA) where: Base-Base interactions energy: -646.843 where: short stacking energy: -269.333 Base-Backbone interact. energy: -1.605 local terms energy: -305.603254 where: bonds (distance) C4'-P energy: -55.666 bonds (distance) P-C4' energy: -59.999 flat angles C4'-P-C4' energy: -64.751 flat angles P-C4'-P energy: -42.963 tors. eta vs tors. theta energy: -82.224 Dist. restrs. and SS energy: -135.000 (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: 93 Temperature: 0.950000 Total energy: -1054.315759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.315759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.115759 (E_RNA) where: Base-Base interactions energy: -637.855 where: short stacking energy: -260.740 Base-Backbone interact. energy: 2.519 local terms energy: -285.779783 where: bonds (distance) C4'-P energy: -55.364 bonds (distance) P-C4' energy: -55.802 flat angles C4'-P-C4' energy: -66.233 flat angles P-C4'-P energy: -35.329 tors. eta vs tors. theta energy: -73.051 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: 3, replica: 6 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -979.215952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.215952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.215952 (E_RNA) where: Base-Base interactions energy: -563.723 where: short stacking energy: -238.799 Base-Backbone interact. energy: -1.468 local terms energy: -279.025144 where: bonds (distance) C4'-P energy: -44.524 bonds (distance) P-C4' energy: -58.825 flat angles C4'-P-C4' energy: -59.087 flat angles P-C4'-P energy: -43.602 tors. eta vs tors. theta energy: -72.987 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: 4, replica: 8 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -925.642274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.642274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.842274 (E_RNA) where: Base-Base interactions energy: -502.109 where: short stacking energy: -229.114 Base-Backbone interact. energy: 1.211 local terms energy: -287.943776 where: bonds (distance) C4'-P energy: -58.619 bonds (distance) P-C4' energy: -56.884 flat angles C4'-P-C4' energy: -55.738 flat angles P-C4'-P energy: -42.536 tors. eta vs tors. theta energy: -74.167 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: 5, replica: 5 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -930.085016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.085016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.285016 (E_RNA) where: Base-Base interactions energy: -526.526 where: short stacking energy: -224.372 Base-Backbone interact. energy: -1.498 local terms energy: -265.260435 where: bonds (distance) C4'-P energy: -41.774 bonds (distance) P-C4' energy: -52.193 flat angles C4'-P-C4' energy: -57.227 flat angles P-C4'-P energy: -47.127 tors. eta vs tors. theta energy: -66.940 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: 6, replica: 10 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -846.255286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.255286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.655286 (E_RNA) where: Base-Base interactions energy: -465.089 where: short stacking energy: -184.124 Base-Backbone interact. energy: -0.835 local terms energy: -250.731447 where: bonds (distance) C4'-P energy: -55.199 bonds (distance) P-C4' energy: -55.369 flat angles C4'-P-C4' energy: -52.654 flat angles P-C4'-P energy: -38.303 tors. eta vs tors. theta energy: -49.206 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -830.561896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.561896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.161896 (E_RNA) where: Base-Base interactions energy: -461.162 where: short stacking energy: -194.442 Base-Backbone interact. energy: 2.452 local terms energy: -240.451984 where: bonds (distance) C4'-P energy: -47.357 bonds (distance) P-C4' energy: -48.961 flat angles C4'-P-C4' energy: -50.535 flat angles P-C4'-P energy: -37.407 tors. eta vs tors. theta energy: -56.192 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -821.875738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.875738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.275738 (E_RNA) where: Base-Base interactions energy: -451.246 where: short stacking energy: -205.333 Base-Backbone interact. energy: 1.312 local terms energy: -242.341561 where: bonds (distance) C4'-P energy: -52.194 bonds (distance) P-C4' energy: -37.244 flat angles C4'-P-C4' energy: -56.202 flat angles P-C4'-P energy: -37.328 tors. eta vs tors. theta energy: -59.373 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: 1 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -758.504676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.504676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.304676 (E_RNA) where: Base-Base interactions energy: -419.661 where: short stacking energy: -173.651 Base-Backbone interact. energy: 2.459 local terms energy: -208.103105 where: bonds (distance) C4'-P energy: -42.852 bonds (distance) P-C4' energy: -45.040 flat angles C4'-P-C4' energy: -50.854 flat angles P-C4'-P energy: -23.234 tors. eta vs tors. theta energy: -46.123 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -678.387653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.387653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.987653 (E_RNA) where: Base-Base interactions energy: -364.175 where: short stacking energy: -150.581 Base-Backbone interact. energy: 6.881 local terms energy: -189.693761 where: bonds (distance) C4'-P energy: -37.379 bonds (distance) P-C4' energy: -51.894 flat angles C4'-P-C4' energy: -42.774 flat angles P-C4'-P energy: -26.387 tors. eta vs tors. theta energy: -31.260 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: 1, replica: 4 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -1072.968449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.968449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.568449 (E_RNA) where: Base-Base interactions energy: -642.194 where: short stacking energy: -246.064 Base-Backbone interact. energy: -3.038 local terms energy: -296.336106 where: bonds (distance) C4'-P energy: -58.049 bonds (distance) P-C4' energy: -63.182 flat angles C4'-P-C4' energy: -58.310 flat angles P-C4'-P energy: -37.461 tors. eta vs tors. theta energy: -79.334 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: 9 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -1051.104628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.104628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.304628 (E_RNA) where: Base-Base interactions energy: -633.102 where: short stacking energy: -259.583 Base-Backbone interact. energy: -0.118 local terms energy: -281.084855 where: bonds (distance) C4'-P energy: -48.763 bonds (distance) P-C4' energy: -50.874 flat angles C4'-P-C4' energy: -62.442 flat angles P-C4'-P energy: -42.485 tors. eta vs tors. theta energy: -76.521 Dist. restrs. and SS energy: -136.800 (S_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: -966.612687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.612687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.412687 (E_RNA) where: Base-Base interactions energy: -546.376 where: short stacking energy: -239.440 Base-Backbone interact. energy: -0.468 local terms energy: -286.568294 where: bonds (distance) C4'-P energy: -51.091 bonds (distance) P-C4' energy: -60.456 flat angles C4'-P-C4' energy: -63.506 flat angles P-C4'-P energy: -43.856 tors. eta vs tors. theta energy: -67.659 Dist. restrs. and SS energy: -133.200 (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: 94 Temperature: 1.050000 Total energy: -905.969319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.969319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.169319 (E_RNA) where: Base-Base interactions energy: -485.492 where: short stacking energy: -227.484 Base-Backbone interact. energy: 0.919 local terms energy: -284.597193 where: bonds (distance) C4'-P energy: -49.287 bonds (distance) P-C4' energy: -56.946 flat angles C4'-P-C4' energy: -62.371 flat angles P-C4'-P energy: -41.684 tors. eta vs tors. theta energy: -74.308 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: 5, replica: 5 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -905.902167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.902167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.102167 (E_RNA) where: Base-Base interactions energy: -518.012 where: short stacking energy: -222.343 Base-Backbone interact. energy: 2.077 local terms energy: -253.167589 where: bonds (distance) C4'-P energy: -48.320 bonds (distance) P-C4' energy: -47.360 flat angles C4'-P-C4' energy: -58.799 flat angles P-C4'-P energy: -35.553 tors. eta vs tors. theta energy: -63.136 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: 6, replica: 10 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -837.169910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.169910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.969910 (E_RNA) where: Base-Base interactions energy: -434.439 where: short stacking energy: -194.267 Base-Backbone interact. energy: -0.386 local terms energy: -269.144304 where: bonds (distance) C4'-P energy: -52.670 bonds (distance) P-C4' energy: -52.323 flat angles C4'-P-C4' energy: -58.503 flat angles P-C4'-P energy: -44.189 tors. eta vs tors. theta energy: -61.459 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: 7, replica: 7 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -834.282500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.282500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.082500 (E_RNA) where: Base-Base interactions energy: -453.170 where: short stacking energy: -191.324 Base-Backbone interact. energy: 0.305 local terms energy: -248.217481 where: bonds (distance) C4'-P energy: -48.143 bonds (distance) P-C4' energy: -51.535 flat angles C4'-P-C4' energy: -53.783 flat angles P-C4'-P energy: -35.470 tors. eta vs tors. theta energy: -59.286 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: 8, replica: 3 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -812.381720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.381720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.381720 (E_RNA) where: Base-Base interactions energy: -448.766 where: short stacking energy: -188.187 Base-Backbone interact. energy: 2.263 local terms energy: -230.878566 where: bonds (distance) C4'-P energy: -44.848 bonds (distance) P-C4' energy: -42.218 flat angles C4'-P-C4' energy: -61.060 flat angles P-C4'-P energy: -28.209 tors. eta vs tors. theta energy: -54.543 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -789.014120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.014120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.014120 (E_RNA) where: Base-Base interactions energy: -431.467 where: short stacking energy: -186.116 Base-Backbone interact. energy: 0.681 local terms energy: -223.228638 where: bonds (distance) C4'-P energy: -47.644 bonds (distance) P-C4' energy: -49.495 flat angles C4'-P-C4' energy: -56.143 flat angles P-C4'-P energy: -23.251 tors. eta vs tors. theta energy: -46.696 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: 10, replica: 2 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -652.781359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.781359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.981359 (E_RNA) where: Base-Base interactions energy: -334.937 where: short stacking energy: -135.099 Base-Backbone interact. energy: 2.669 local terms energy: -201.713646 where: bonds (distance) C4'-P energy: -42.060 bonds (distance) P-C4' energy: -48.178 flat angles C4'-P-C4' energy: -53.375 flat angles P-C4'-P energy: -37.930 tors. eta vs tors. theta energy: -20.171 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -1081.351916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.351916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.151916 (E_RNA) where: Base-Base interactions energy: -658.636 where: short stacking energy: -272.316 Base-Backbone interact. energy: 1.597 local terms energy: -291.113587 where: bonds (distance) C4'-P energy: -52.904 bonds (distance) P-C4' energy: -62.174 flat angles C4'-P-C4' energy: -58.618 flat angles P-C4'-P energy: -37.178 tors. eta vs tors. theta energy: -80.239 Dist. restrs. and SS energy: -133.200 (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: 95 Temperature: 0.950000 Total energy: -1071.181752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.181752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.381752 (E_RNA) where: Base-Base interactions energy: -650.712 where: short stacking energy: -261.117 Base-Backbone interact. energy: -0.563 local terms energy: -283.106388 where: bonds (distance) C4'-P energy: -54.940 bonds (distance) P-C4' energy: -56.530 flat angles C4'-P-C4' energy: -56.856 flat angles P-C4'-P energy: -34.397 tors. eta vs tors. theta energy: -80.384 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: 3, replica: 6 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -975.412807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.412807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.412807 (E_RNA) where: Base-Base interactions energy: -563.526 where: short stacking energy: -265.539 Base-Backbone interact. energy: 1.590 local terms energy: -278.476791 where: bonds (distance) C4'-P energy: -59.435 bonds (distance) P-C4' energy: -47.011 flat angles C4'-P-C4' energy: -58.665 flat angles P-C4'-P energy: -37.136 tors. eta vs tors. theta energy: -76.230 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: 4, replica: 8 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -926.176569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.176569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.976569 (E_RNA) where: Base-Base interactions energy: -518.012 where: short stacking energy: -232.395 Base-Backbone interact. energy: 0.696 local terms energy: -275.660577 where: bonds (distance) C4'-P energy: -59.089 bonds (distance) P-C4' energy: -54.126 flat angles C4'-P-C4' energy: -52.605 flat angles P-C4'-P energy: -41.443 tors. eta vs tors. theta energy: -68.396 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: 5, replica: 5 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -895.765477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.765477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.965477 (E_RNA) where: Base-Base interactions energy: -509.190 where: short stacking energy: -227.756 Base-Backbone interact. energy: -0.085 local terms energy: -249.691212 where: bonds (distance) C4'-P energy: -41.309 bonds (distance) P-C4' energy: -50.726 flat angles C4'-P-C4' energy: -52.898 flat angles P-C4'-P energy: -39.299 tors. eta vs tors. theta energy: -65.460 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: 6, replica: 7 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -834.131836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.131836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.131836 (E_RNA) where: Base-Base interactions energy: -461.542 where: short stacking energy: -198.071 Base-Backbone interact. energy: -0.746 local terms energy: -236.843791 where: bonds (distance) C4'-P energy: -41.238 bonds (distance) P-C4' energy: -42.405 flat angles C4'-P-C4' energy: -58.057 flat angles P-C4'-P energy: -40.168 tors. eta vs tors. theta energy: -54.976 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: 7, replica: 10 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -819.249488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.249488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.849488 (E_RNA) where: Base-Base interactions energy: -437.762 where: short stacking energy: -196.864 Base-Backbone interact. energy: -0.737 local terms energy: -249.351318 where: bonds (distance) C4'-P energy: -60.527 bonds (distance) P-C4' energy: -53.713 flat angles C4'-P-C4' energy: -49.043 flat angles P-C4'-P energy: -32.410 tors. eta vs tors. theta energy: -53.659 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: 8, replica: 3 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -765.470654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.470654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.270654 (E_RNA) where: Base-Base interactions energy: -388.054 where: short stacking energy: -157.794 Base-Backbone interact. energy: -1.071 local terms energy: -243.144863 where: bonds (distance) C4'-P energy: -45.544 bonds (distance) P-C4' energy: -58.932 flat angles C4'-P-C4' energy: -52.400 flat angles P-C4'-P energy: -38.641 tors. eta vs tors. theta energy: -47.628 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: 9, replica: 1 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -758.140309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.140309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.740309 (E_RNA) where: Base-Base interactions energy: -382.894 where: short stacking energy: -155.852 Base-Backbone interact. energy: -1.893 local terms energy: -241.954125 where: bonds (distance) C4'-P energy: -54.694 bonds (distance) P-C4' energy: -56.182 flat angles C4'-P-C4' energy: -41.581 flat angles P-C4'-P energy: -40.115 tors. eta vs tors. theta energy: -49.383 Dist. restrs. and SS energy: -131.400 (S_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: 95 Temperature: 1.350000 Total energy: -645.960308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.960308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.560308 (E_RNA) where: Base-Base interactions energy: -344.397 where: short stacking energy: -136.893 Base-Backbone interact. energy: -1.154 local terms energy: -178.008682 where: bonds (distance) C4'-P energy: -40.072 bonds (distance) P-C4' energy: -54.360 flat angles C4'-P-C4' energy: -39.608 flat angles P-C4'-P energy: -21.963 tors. eta vs tors. theta energy: -22.005 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -1094.279925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.279925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.279925 (E_RNA) where: Base-Base interactions energy: -661.434 where: short stacking energy: -282.830 Base-Backbone interact. energy: 2.931 local terms energy: -300.777174 where: bonds (distance) C4'-P energy: -49.861 bonds (distance) P-C4' energy: -63.983 flat angles C4'-P-C4' energy: -61.074 flat angles P-C4'-P energy: -45.002 tors. eta vs tors. theta energy: -80.858 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -1075.672372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.672372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.672372 (E_RNA) where: Base-Base interactions energy: -661.500 where: short stacking energy: -260.858 Base-Backbone interact. energy: 1.237 local terms energy: -280.410084 where: bonds (distance) C4'-P energy: -50.596 bonds (distance) P-C4' energy: -54.478 flat angles C4'-P-C4' energy: -58.444 flat angles P-C4'-P energy: -39.428 tors. eta vs tors. theta energy: -77.464 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: 8 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -947.416390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.416390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.216390 (E_RNA) where: Base-Base interactions energy: -534.226 where: short stacking energy: -239.523 Base-Backbone interact. energy: -1.294 local terms energy: -278.696756 where: bonds (distance) C4'-P energy: -55.967 bonds (distance) P-C4' energy: -54.851 flat angles C4'-P-C4' energy: -60.393 flat angles P-C4'-P energy: -34.718 tors. eta vs tors. theta energy: -72.767 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: 6 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -940.862643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.862643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.062643 (E_RNA) where: Base-Base interactions energy: -527.276 where: short stacking energy: -234.356 Base-Backbone interact. energy: 4.651 local terms energy: -281.437726 where: bonds (distance) C4'-P energy: -57.761 bonds (distance) P-C4' energy: -41.332 flat angles C4'-P-C4' energy: -62.756 flat angles P-C4'-P energy: -41.782 tors. eta vs tors. theta energy: -77.807 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: 5, replica: 7 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -852.382165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.382165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.582165 (E_RNA) where: Base-Base interactions energy: -475.653 where: short stacking energy: -193.562 Base-Backbone interact. energy: -0.311 local terms energy: -239.618835 where: bonds (distance) C4'-P energy: -47.583 bonds (distance) P-C4' energy: -58.863 flat angles C4'-P-C4' energy: -47.294 flat angles P-C4'-P energy: -34.543 tors. eta vs tors. theta energy: -51.335 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: 6, replica: 5 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -874.210908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.210908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.210908 (E_RNA) where: Base-Base interactions energy: -481.118 where: short stacking energy: -192.452 Base-Backbone interact. energy: -2.600 local terms energy: -255.493107 where: bonds (distance) C4'-P energy: -49.675 bonds (distance) P-C4' energy: -51.652 flat angles C4'-P-C4' energy: -60.905 flat angles P-C4'-P energy: -27.115 tors. eta vs tors. theta energy: -66.146 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: 7, replica: 3 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -825.795705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.795705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.995705 (E_RNA) where: Base-Base interactions energy: -454.500 where: short stacking energy: -188.546 Base-Backbone interact. energy: -0.243 local terms energy: -234.252748 where: bonds (distance) C4'-P energy: -35.796 bonds (distance) P-C4' energy: -52.037 flat angles C4'-P-C4' energy: -56.373 flat angles P-C4'-P energy: -35.308 tors. eta vs tors. theta energy: -54.740 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: 8, replica: 10 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -774.531485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.531485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.731485 (E_RNA) where: Base-Base interactions energy: -408.977 where: short stacking energy: -179.012 Base-Backbone interact. energy: -1.963 local terms energy: -235.791369 where: bonds (distance) C4'-P energy: -47.806 bonds (distance) P-C4' energy: -51.923 flat angles C4'-P-C4' energy: -54.225 flat angles P-C4'-P energy: -43.436 tors. eta vs tors. theta energy: -38.401 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: 96 Temperature: 1.300000 Total energy: -764.960536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.960536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.760536 (E_RNA) where: Base-Base interactions energy: -415.053 where: short stacking energy: -178.626 Base-Backbone interact. energy: -1.653 local terms energy: -215.054661 where: bonds (distance) C4'-P energy: -49.810 bonds (distance) P-C4' energy: -43.313 flat angles C4'-P-C4' energy: -51.762 flat angles P-C4'-P energy: -26.210 tors. eta vs tors. theta energy: -43.959 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: 10, replica: 2 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -630.246385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.246385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.646385 (E_RNA) where: Base-Base interactions energy: -319.642 where: short stacking energy: -113.354 Base-Backbone interact. energy: 1.314 local terms energy: -200.318554 where: bonds (distance) C4'-P energy: -48.377 bonds (distance) P-C4' energy: -49.548 flat angles C4'-P-C4' energy: -50.110 flat angles P-C4'-P energy: -28.907 tors. eta vs tors. theta energy: -23.376 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -1079.365033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.365033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.565033 (E_RNA) where: Base-Base interactions energy: -642.337 where: short stacking energy: -260.977 Base-Backbone interact. energy: -0.314 local terms energy: -299.914647 where: bonds (distance) C4'-P energy: -62.946 bonds (distance) P-C4' energy: -54.908 flat angles C4'-P-C4' energy: -60.970 flat angles P-C4'-P energy: -41.444 tors. eta vs tors. theta energy: -79.647 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: 2, replica: 4 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -1052.963200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.963200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.163200 (E_RNA) where: Base-Base interactions energy: -634.550 where: short stacking energy: -257.614 Base-Backbone interact. energy: -1.369 local terms energy: -280.244369 where: bonds (distance) C4'-P energy: -56.960 bonds (distance) P-C4' energy: -54.326 flat angles C4'-P-C4' energy: -60.231 flat angles P-C4'-P energy: -34.703 tors. eta vs tors. theta energy: -74.023 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: 3, replica: 8 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -953.215383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.215383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.215383 (E_RNA) where: Base-Base interactions energy: -530.873 where: short stacking energy: -243.394 Base-Backbone interact. energy: 0.041 local terms energy: -287.383359 where: bonds (distance) C4'-P energy: -52.456 bonds (distance) P-C4' energy: -58.148 flat angles C4'-P-C4' energy: -60.989 flat angles P-C4'-P energy: -39.710 tors. eta vs tors. theta energy: -76.081 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: 4, replica: 6 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -937.696333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.696333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.296333 (E_RNA) where: Base-Base interactions energy: -537.378 where: short stacking energy: -230.770 Base-Backbone interact. energy: 0.302 local terms energy: -269.219575 where: bonds (distance) C4'-P energy: -46.848 bonds (distance) P-C4' energy: -52.954 flat angles C4'-P-C4' energy: -55.129 flat angles P-C4'-P energy: -39.612 tors. eta vs tors. theta energy: -74.676 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: 5, replica: 7 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -862.653032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.653032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.853032 (E_RNA) where: Base-Base interactions energy: -481.818 where: short stacking energy: -201.925 Base-Backbone interact. energy: 3.547 local terms energy: -247.581969 where: bonds (distance) C4'-P energy: -55.768 bonds (distance) P-C4' energy: -47.326 flat angles C4'-P-C4' energy: -60.279 flat angles P-C4'-P energy: -24.915 tors. eta vs tors. theta energy: -59.294 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: 6, replica: 5 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -876.914143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.914143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.514143 (E_RNA) where: Base-Base interactions energy: -488.470 where: short stacking energy: -222.085 Base-Backbone interact. energy: -1.065 local terms energy: -255.978643 where: bonds (distance) C4'-P energy: -41.539 bonds (distance) P-C4' energy: -49.981 flat angles C4'-P-C4' energy: -53.411 flat angles P-C4'-P energy: -44.354 tors. eta vs tors. theta energy: -66.694 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -814.617699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.617699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.617699 (E_RNA) where: Base-Base interactions energy: -446.586 where: short stacking energy: -198.229 Base-Backbone interact. energy: -1.567 local terms energy: -231.465182 where: bonds (distance) C4'-P energy: -48.598 bonds (distance) P-C4' energy: -48.897 flat angles C4'-P-C4' energy: -51.643 flat angles P-C4'-P energy: -26.303 tors. eta vs tors. theta energy: -56.024 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -834.191181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.191181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.991181 (E_RNA) where: Base-Base interactions energy: -469.102 where: short stacking energy: -211.329 Base-Backbone interact. energy: -1.004 local terms energy: -230.884916 where: bonds (distance) C4'-P energy: -48.325 bonds (distance) P-C4' energy: -49.386 flat angles C4'-P-C4' energy: -52.247 flat angles P-C4'-P energy: -28.509 tors. eta vs tors. theta energy: -52.417 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: 9, replica: 10 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -760.619204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.619204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.819204 (E_RNA) where: Base-Base interactions energy: -382.707 where: short stacking energy: -163.250 Base-Backbone interact. energy: -1.298 local terms energy: -239.814428 where: bonds (distance) C4'-P energy: -44.356 bonds (distance) P-C4' energy: -59.273 flat angles C4'-P-C4' energy: -40.387 flat angles P-C4'-P energy: -46.432 tors. eta vs tors. theta energy: -49.367 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: 2 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -676.184513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.184513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.784513 (E_RNA) where: Base-Base interactions energy: -350.523 where: short stacking energy: -154.828 Base-Backbone interact. energy: -1.319 local terms energy: -201.942631 where: bonds (distance) C4'-P energy: -41.075 bonds (distance) P-C4' energy: -38.170 flat angles C4'-P-C4' energy: -50.128 flat angles P-C4'-P energy: -38.137 tors. eta vs tors. theta energy: -34.433 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -1091.935409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.935409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.135409 (E_RNA) where: Base-Base interactions energy: -646.367 where: short stacking energy: -267.233 Base-Backbone interact. energy: -0.398 local terms energy: -308.370491 where: bonds (distance) C4'-P energy: -56.957 bonds (distance) P-C4' energy: -65.332 flat angles C4'-P-C4' energy: -61.170 flat angles P-C4'-P energy: -40.240 tors. eta vs tors. theta energy: -84.672 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -1069.656999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.656999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.856999 (E_RNA) where: Base-Base interactions energy: -638.216 where: short stacking energy: -252.791 Base-Backbone interact. energy: -1.052 local terms energy: -293.589027 where: bonds (distance) C4'-P energy: -53.813 bonds (distance) P-C4' energy: -56.289 flat angles C4'-P-C4' energy: -68.885 flat angles P-C4'-P energy: -43.163 tors. eta vs tors. theta energy: -71.439 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: 3, replica: 8 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -954.573318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.573318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.773318 (E_RNA) where: Base-Base interactions energy: -549.965 where: short stacking energy: -256.717 Base-Backbone interact. energy: -0.067 local terms energy: -267.741209 where: bonds (distance) C4'-P energy: -51.201 bonds (distance) P-C4' energy: -49.279 flat angles C4'-P-C4' energy: -53.136 flat angles P-C4'-P energy: -42.239 tors. eta vs tors. theta energy: -71.887 Dist. restrs. and SS energy: -136.800 (S_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: -935.676107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.676107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.476107 (E_RNA) where: Base-Base interactions energy: -536.314 where: short stacking energy: -226.147 Base-Backbone interact. energy: 0.246 local terms energy: -266.408742 where: bonds (distance) C4'-P energy: -54.734 bonds (distance) P-C4' energy: -46.970 flat angles C4'-P-C4' energy: -56.719 flat angles P-C4'-P energy: -39.207 tors. eta vs tors. theta energy: -68.779 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: 5, replica: 5 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -874.582591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.582591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.382591 (E_RNA) where: Base-Base interactions energy: -474.205 where: short stacking energy: -216.126 Base-Backbone interact. energy: 2.507 local terms energy: -269.684731 where: bonds (distance) C4'-P energy: -53.153 bonds (distance) P-C4' energy: -52.942 flat angles C4'-P-C4' energy: -59.990 flat angles P-C4'-P energy: -35.452 tors. eta vs tors. theta energy: -68.148 Dist. restrs. and SS energy: -133.200 (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: 98 Temperature: 1.150000 Total energy: -824.767708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.767708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.567708 (E_RNA) where: Base-Base interactions energy: -455.561 where: short stacking energy: -202.497 Base-Backbone interact. energy: -1.483 local terms energy: -234.523664 where: bonds (distance) C4'-P energy: -39.740 bonds (distance) P-C4' energy: -41.013 flat angles C4'-P-C4' energy: -55.241 flat angles P-C4'-P energy: -42.867 tors. eta vs tors. theta energy: -55.664 Dist. restrs. and SS energy: -133.200 (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: 98 Temperature: 1.200000 Total energy: -854.890466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.890466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.690466 (E_RNA) where: Base-Base interactions energy: -478.079 where: short stacking energy: -203.218 Base-Backbone interact. energy: -1.207 local terms energy: -242.404551 where: bonds (distance) C4'-P energy: -57.281 bonds (distance) P-C4' energy: -49.329 flat angles C4'-P-C4' energy: -58.276 flat angles P-C4'-P energy: -20.760 tors. eta vs tors. theta energy: -56.759 Dist. restrs. and SS energy: -133.200 (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: 98 Temperature: 1.250000 Total energy: -789.998677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.998677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.998677 (E_RNA) where: Base-Base interactions energy: -433.731 where: short stacking energy: -193.673 Base-Backbone interact. energy: -1.482 local terms energy: -228.786007 where: bonds (distance) C4'-P energy: -44.031 bonds (distance) P-C4' energy: -48.886 flat angles C4'-P-C4' energy: -54.275 flat angles P-C4'-P energy: -31.726 tors. eta vs tors. theta energy: -49.868 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: 10 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -767.753518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.753518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.753518 (E_RNA) where: Base-Base interactions energy: -402.920 where: short stacking energy: -182.333 Base-Backbone interact. energy: -0.721 local terms energy: -229.111814 where: bonds (distance) C4'-P energy: -44.288 bonds (distance) P-C4' energy: -45.648 flat angles C4'-P-C4' energy: -48.046 flat angles P-C4'-P energy: -36.503 tors. eta vs tors. theta energy: -54.626 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: 10, replica: 2 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -711.785550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.785550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.785550 (E_RNA) where: Base-Base interactions energy: -387.724 where: short stacking energy: -159.129 Base-Backbone interact. energy: 0.750 local terms energy: -198.811676 where: bonds (distance) C4'-P energy: -43.350 bonds (distance) P-C4' energy: -46.528 flat angles C4'-P-C4' energy: -48.775 flat angles P-C4'-P energy: -17.693 tors. eta vs tors. theta energy: -42.466 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -1097.496961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.496961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.296961 (E_RNA) where: Base-Base interactions energy: -666.850 where: short stacking energy: -272.136 Base-Backbone interact. energy: -0.498 local terms energy: -296.949077 where: bonds (distance) C4'-P energy: -59.724 bonds (distance) P-C4' energy: -53.171 flat angles C4'-P-C4' energy: -63.573 flat angles P-C4'-P energy: -42.277 tors. eta vs tors. theta energy: -78.204 Dist. restrs. and SS energy: -133.200 (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: 99 Temperature: 0.950000 Total energy: -1086.273971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.273971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.273971 (E_RNA) where: Base-Base interactions energy: -648.631 where: short stacking energy: -267.500 Base-Backbone interact. energy: -2.591 local terms energy: -300.051978 where: bonds (distance) C4'-P energy: -54.027 bonds (distance) P-C4' energy: -55.821 flat angles C4'-P-C4' energy: -71.090 flat angles P-C4'-P energy: -43.698 tors. eta vs tors. theta energy: -75.417 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: 3, replica: 8 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -932.779736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.779736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.579736 (E_RNA) where: Base-Base interactions energy: -517.257 where: short stacking energy: -242.951 Base-Backbone interact. energy: -1.199 local terms energy: -281.124149 where: bonds (distance) C4'-P energy: -47.382 bonds (distance) P-C4' energy: -57.590 flat angles C4'-P-C4' energy: -61.012 flat angles P-C4'-P energy: -44.800 tors. eta vs tors. theta energy: -70.340 Dist. restrs. and SS energy: -133.200 (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: 99 Temperature: 1.050000 Total energy: -950.351095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.351095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.551095 (E_RNA) where: Base-Base interactions energy: -545.363 where: short stacking energy: -245.845 Base-Backbone interact. energy: -0.355 local terms energy: -267.833299 where: bonds (distance) C4'-P energy: -47.228 bonds (distance) P-C4' energy: -58.625 flat angles C4'-P-C4' energy: -47.556 flat angles P-C4'-P energy: -35.593 tors. eta vs tors. theta energy: -78.831 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: 5, replica: 5 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -865.752299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.752299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.552299 (E_RNA) where: Base-Base interactions energy: -472.212 where: short stacking energy: -207.251 Base-Backbone interact. energy: -2.190 local terms energy: -258.150129 where: bonds (distance) C4'-P energy: -51.277 bonds (distance) P-C4' energy: -52.981 flat angles C4'-P-C4' energy: -57.051 flat angles P-C4'-P energy: -36.994 tors. eta vs tors. theta energy: -59.848 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: 6, replica: 1 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -875.888716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.888716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.488716 (E_RNA) where: Base-Base interactions energy: -498.425 where: short stacking energy: -220.282 Base-Backbone interact. energy: -0.211 local terms energy: -245.853433 where: bonds (distance) C4'-P energy: -40.778 bonds (distance) P-C4' energy: -53.273 flat angles C4'-P-C4' energy: -53.693 flat angles P-C4'-P energy: -29.712 tors. eta vs tors. theta energy: -68.397 Dist. restrs. and SS energy: -131.400 (S_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: 99 Temperature: 1.200000 Total energy: -828.678475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.678475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.878475 (E_RNA) where: Base-Base interactions energy: -462.410 where: short stacking energy: -208.177 Base-Backbone interact. energy: -2.343 local terms energy: -227.125970 where: bonds (distance) C4'-P energy: -36.739 bonds (distance) P-C4' energy: -51.179 flat angles C4'-P-C4' energy: -54.935 flat angles P-C4'-P energy: -22.504 tors. eta vs tors. theta energy: -61.769 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: 8, replica: 10 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -778.307633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.307633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.107633 (E_RNA) where: Base-Base interactions energy: -421.377 where: short stacking energy: -188.168 Base-Backbone interact. energy: -0.618 local terms energy: -223.111959 where: bonds (distance) C4'-P energy: -48.356 bonds (distance) P-C4' energy: -48.804 flat angles C4'-P-C4' energy: -41.865 flat angles P-C4'-P energy: -32.087 tors. eta vs tors. theta energy: -52.000 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. 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: -761.976146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.976146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.976146 (E_RNA) where: Base-Base interactions energy: -412.247 where: short stacking energy: -177.932 Base-Backbone interact. energy: -0.471 local terms energy: -214.258504 where: bonds (distance) C4'-P energy: -51.218 bonds (distance) P-C4' energy: -42.090 flat angles C4'-P-C4' energy: -48.290 flat angles P-C4'-P energy: -28.314 tors. eta vs tors. theta energy: -44.347 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: 10, replica: 2 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -745.335498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.335498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.735498 (E_RNA) where: Base-Base interactions energy: -391.253 where: short stacking energy: -169.505 Base-Backbone interact. energy: -2.138 local terms energy: -222.344197 where: bonds (distance) C4'-P energy: -47.504 bonds (distance) P-C4' energy: -44.155 flat angles C4'-P-C4' energy: -58.969 flat angles P-C4'-P energy: -27.199 tors. eta vs tors. theta energy: -44.517 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -1094.109821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.109821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.709821 (E_RNA) where: Base-Base interactions energy: -654.207 where: short stacking energy: -272.171 Base-Backbone interact. energy: -0.731 local terms energy: -307.772192 where: bonds (distance) C4'-P energy: -59.568 bonds (distance) P-C4' energy: -62.277 flat angles C4'-P-C4' energy: -65.708 flat angles P-C4'-P energy: -38.110 tors. eta vs tors. theta energy: -82.109 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: 2, replica: 4 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -1068.771608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.771608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.771608 (E_RNA) where: Base-Base interactions energy: -643.508 where: short stacking energy: -248.776 Base-Backbone interact. energy: 1.630 local terms energy: -291.893104 where: bonds (distance) C4'-P energy: -51.637 bonds (distance) P-C4' energy: -60.530 flat angles C4'-P-C4' energy: -61.684 flat angles P-C4'-P energy: -43.520 tors. eta vs tors. theta energy: -74.522 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -983.057780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.057780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.057780 (E_RNA) where: Base-Base interactions energy: -568.458 where: short stacking energy: -240.545 Base-Backbone interact. energy: -0.700 local terms energy: -278.900032 where: bonds (distance) C4'-P energy: -49.138 bonds (distance) P-C4' energy: -54.084 flat angles C4'-P-C4' energy: -65.760 flat angles P-C4'-P energy: -37.464 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: 4, replica: 8 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -915.715319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.715319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.715319 (E_RNA) where: Base-Base interactions energy: -508.566 where: short stacking energy: -237.369 Base-Backbone interact. energy: -0.587 local terms energy: -271.562115 where: bonds (distance) C4'-P energy: -56.571 bonds (distance) P-C4' energy: -49.351 flat angles C4'-P-C4' energy: -50.214 flat angles P-C4'-P energy: -48.369 tors. eta vs tors. theta energy: -67.057 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: 1 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -903.221753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.221753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.021753 (E_RNA) where: Base-Base interactions energy: -518.796 where: short stacking energy: -244.372 Base-Backbone interact. energy: -0.934 local terms energy: -250.291939 where: bonds (distance) C4'-P energy: -47.072 bonds (distance) P-C4' energy: -52.778 flat angles C4'-P-C4' energy: -55.161 flat angles P-C4'-P energy: -26.248 tors. eta vs tors. theta energy: -69.033 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: 5 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -843.545009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.545009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.545009 (E_RNA) where: Base-Base interactions energy: -469.748 where: short stacking energy: -206.180 Base-Backbone interact. energy: -0.423 local terms energy: -238.373778 where: bonds (distance) C4'-P energy: -45.316 bonds (distance) P-C4' energy: -47.932 flat angles C4'-P-C4' energy: -54.040 flat angles P-C4'-P energy: -38.230 tors. eta vs tors. theta energy: -52.856 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: 7, replica: 7 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -849.849436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.849436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.449436 (E_RNA) where: Base-Base interactions energy: -464.695 where: short stacking energy: -195.434 Base-Backbone interact. energy: 0.599 local terms energy: -254.353891 where: bonds (distance) C4'-P energy: -47.559 bonds (distance) P-C4' energy: -49.514 flat angles C4'-P-C4' energy: -60.452 flat angles P-C4'-P energy: -33.817 tors. eta vs tors. theta energy: -63.013 Dist. restrs. and SS energy: -131.400 (S_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: 100 Temperature: 1.250000 Total energy: -775.309332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.309332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.109332 (E_RNA) where: Base-Base interactions energy: -431.631 where: short stacking energy: -195.719 Base-Backbone interact. energy: -1.498 local terms energy: -208.979757 where: bonds (distance) C4'-P energy: -42.050 bonds (distance) P-C4' energy: -38.524 flat angles C4'-P-C4' energy: -49.450 flat angles P-C4'-P energy: -32.930 tors. eta vs tors. theta energy: -46.026 Dist. restrs. and SS energy: -133.200 (S_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: 100 Temperature: 1.300000 Total energy: -773.619477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.619477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.419477 (E_RNA) where: Base-Base interactions energy: -436.066 where: short stacking energy: -192.094 Base-Backbone interact. energy: -1.888 local terms energy: -202.465600 where: bonds (distance) C4'-P energy: -28.771 bonds (distance) P-C4' energy: -41.367 flat angles C4'-P-C4' energy: -55.874 flat angles P-C4'-P energy: -28.269 tors. eta vs tors. theta energy: -48.184 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. 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: -743.066598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.066598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.666598 (E_RNA) where: Base-Base interactions energy: -396.642 where: short stacking energy: -161.024 Base-Backbone interact. energy: -1.569 local terms energy: -213.456158 where: bonds (distance) C4'-P energy: -47.109 bonds (distance) P-C4' energy: -41.933 flat angles C4'-P-C4' energy: -47.725 flat angles P-C4'-P energy: -34.764 tors. eta vs tors. theta energy: -41.926 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -1076.537789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.537789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.737789 (E_RNA) where: Base-Base interactions energy: -646.607 where: short stacking energy: -264.241 Base-Backbone interact. energy: -0.536 local terms energy: -292.595157 where: bonds (distance) C4'-P energy: -47.919 bonds (distance) P-C4' energy: -61.080 flat angles C4'-P-C4' energy: -66.769 flat angles P-C4'-P energy: -37.518 tors. eta vs tors. theta energy: -79.310 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -1067.433273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.433273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.433273 (E_RNA) where: Base-Base interactions energy: -646.650 where: short stacking energy: -264.996 Base-Backbone interact. energy: -1.678 local terms energy: -284.104775 where: bonds (distance) C4'-P energy: -60.623 bonds (distance) P-C4' energy: -45.416 flat angles C4'-P-C4' energy: -56.508 flat angles P-C4'-P energy: -47.475 tors. eta vs tors. theta energy: -74.082 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: 3, replica: 6 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -987.486401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.486401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.686401 (E_RNA) where: Base-Base interactions energy: -558.256 where: short stacking energy: -272.141 Base-Backbone interact. energy: -0.538 local terms energy: -291.892357 where: bonds (distance) C4'-P energy: -57.911 bonds (distance) P-C4' energy: -52.412 flat angles C4'-P-C4' energy: -59.684 flat angles P-C4'-P energy: -45.285 tors. eta vs tors. theta energy: -76.601 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: 8 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -911.860331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.860331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.860331 (E_RNA) where: Base-Base interactions energy: -499.496 where: short stacking energy: -217.080 Base-Backbone interact. energy: -0.543 local terms energy: -276.821271 where: bonds (distance) C4'-P energy: -58.251 bonds (distance) P-C4' energy: -61.830 flat angles C4'-P-C4' energy: -60.181 flat angles P-C4'-P energy: -39.151 tors. eta vs tors. theta energy: -57.408 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -904.302187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.302187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.502187 (E_RNA) where: Base-Base interactions energy: -513.262 where: short stacking energy: -227.069 Base-Backbone interact. energy: -0.100 local terms energy: -254.139844 where: bonds (distance) C4'-P energy: -35.588 bonds (distance) P-C4' energy: -57.441 flat angles C4'-P-C4' energy: -54.480 flat angles P-C4'-P energy: -43.272 tors. eta vs tors. theta energy: -63.359 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: 7 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -891.064667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.064667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.864667 (E_RNA) where: Base-Base interactions energy: -505.046 where: short stacking energy: -214.577 Base-Backbone interact. energy: -0.146 local terms energy: -252.671979 where: bonds (distance) C4'-P energy: -49.105 bonds (distance) P-C4' energy: -61.088 flat angles C4'-P-C4' energy: -51.129 flat angles P-C4'-P energy: -25.925 tors. eta vs tors. theta energy: -65.425 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -823.714161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.714161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.914161 (E_RNA) where: Base-Base interactions energy: -453.126 where: short stacking energy: -182.674 Base-Backbone interact. energy: -0.375 local terms energy: -233.413077 where: bonds (distance) C4'-P energy: -35.476 bonds (distance) P-C4' energy: -55.412 flat angles C4'-P-C4' energy: -55.307 flat angles P-C4'-P energy: -40.690 tors. eta vs tors. theta energy: -46.527 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: 2 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -799.691884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.691884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.691884 (E_RNA) where: Base-Base interactions energy: -447.299 where: short stacking energy: -183.967 Base-Backbone interact. energy: -0.433 local terms energy: -216.960120 where: bonds (distance) C4'-P energy: -53.501 bonds (distance) P-C4' energy: -41.374 flat angles C4'-P-C4' energy: -45.149 flat angles P-C4'-P energy: -26.682 tors. eta vs tors. theta energy: -50.255 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: 9, replica: 10 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -742.117726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.117726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.717726 (E_RNA) where: Base-Base interactions energy: -398.129 where: short stacking energy: -164.215 Base-Backbone interact. energy: -2.260 local terms energy: -210.328707 where: bonds (distance) C4'-P energy: -41.924 bonds (distance) P-C4' energy: -42.331 flat angles C4'-P-C4' energy: -50.810 flat angles P-C4'-P energy: -38.266 tors. eta vs tors. theta energy: -36.998 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: 3 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -796.559370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.559370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.559370 (E_RNA) where: Base-Base interactions energy: -453.816 where: short stacking energy: -194.318 Base-Backbone interact. energy: -1.282 local terms energy: -206.461979 where: bonds (distance) C4'-P energy: -28.456 bonds (distance) P-C4' energy: -51.159 flat angles C4'-P-C4' energy: -44.567 flat angles P-C4'-P energy: -27.850 tors. eta vs tors. theta energy: -54.430 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: 1, replica: 9 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -1101.322521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.322521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.322521 (E_RNA) where: Base-Base interactions energy: -660.302 where: short stacking energy: -277.477 Base-Backbone interact. energy: -0.347 local terms energy: -305.673572 where: bonds (distance) C4'-P energy: -58.426 bonds (distance) P-C4' energy: -63.515 flat angles C4'-P-C4' energy: -59.719 flat angles P-C4'-P energy: -41.846 tors. eta vs tors. theta energy: -82.168 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: 2, replica: 4 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -1079.885993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.885993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.085993 (E_RNA) where: Base-Base interactions energy: -665.808 where: short stacking energy: -278.408 Base-Backbone interact. energy: 3.396 local terms energy: -280.673220 where: bonds (distance) C4'-P energy: -53.471 bonds (distance) P-C4' energy: -51.441 flat angles C4'-P-C4' energy: -64.452 flat angles P-C4'-P energy: -33.103 tors. eta vs tors. theta energy: -78.206 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: 3, replica: 6 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -996.514426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.514426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.514426 (E_RNA) where: Base-Base interactions energy: -565.259 where: short stacking energy: -245.698 Base-Backbone interact. energy: -1.301 local terms energy: -294.954805 where: bonds (distance) C4'-P energy: -55.656 bonds (distance) P-C4' energy: -61.222 flat angles C4'-P-C4' energy: -60.752 flat angles P-C4'-P energy: -44.483 tors. eta vs tors. theta energy: -72.843 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -912.622558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.622558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.822558 (E_RNA) where: Base-Base interactions energy: -509.066 where: short stacking energy: -234.543 Base-Backbone interact. energy: -0.908 local terms energy: -265.847897 where: bonds (distance) C4'-P energy: -54.733 bonds (distance) P-C4' energy: -56.769 flat angles C4'-P-C4' energy: -51.306 flat angles P-C4'-P energy: -40.215 tors. eta vs tors. theta energy: -62.824 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: 5, replica: 1 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -920.491005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.491005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.691005 (E_RNA) where: Base-Base interactions energy: -522.401 where: short stacking energy: -218.427 Base-Backbone interact. energy: -0.867 local terms energy: -260.423818 where: bonds (distance) C4'-P energy: -54.327 bonds (distance) P-C4' energy: -46.572 flat angles C4'-P-C4' energy: -58.078 flat angles P-C4'-P energy: -37.006 tors. eta vs tors. theta energy: -64.440 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: 6, replica: 7 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -884.400706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.400706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.200706 (E_RNA) where: Base-Base interactions energy: -485.210 where: short stacking energy: -203.298 Base-Backbone interact. energy: -1.018 local terms energy: -264.972441 where: bonds (distance) C4'-P energy: -50.304 bonds (distance) P-C4' energy: -55.647 flat angles C4'-P-C4' energy: -52.431 flat angles P-C4'-P energy: -43.296 tors. eta vs tors. theta energy: -63.295 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: 7, replica: 5 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -844.580953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.580953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.580953 (E_RNA) where: Base-Base interactions energy: -470.317 where: short stacking energy: -198.954 Base-Backbone interact. energy: 0.350 local terms energy: -239.613184 where: bonds (distance) C4'-P energy: -49.540 bonds (distance) P-C4' energy: -43.203 flat angles C4'-P-C4' energy: -57.712 flat angles P-C4'-P energy: -38.090 tors. eta vs tors. theta energy: -51.068 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: 8, replica: 2 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -798.481894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.481894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.281894 (E_RNA) where: Base-Base interactions energy: -420.002 where: short stacking energy: -177.432 Base-Backbone interact. energy: -0.109 local terms energy: -245.171262 where: bonds (distance) C4'-P energy: -56.070 bonds (distance) P-C4' energy: -44.889 flat angles C4'-P-C4' energy: -55.321 flat angles P-C4'-P energy: -32.631 tors. eta vs tors. theta energy: -56.260 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: 9, replica: 3 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -794.656029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.656029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.056029 (E_RNA) where: Base-Base interactions energy: -451.896 where: short stacking energy: -199.701 Base-Backbone interact. energy: 2.975 local terms energy: -216.134709 where: bonds (distance) C4'-P energy: -47.357 bonds (distance) P-C4' energy: -36.870 flat angles C4'-P-C4' energy: -56.021 flat angles P-C4'-P energy: -24.117 tors. eta vs tors. theta energy: -51.769 Dist. restrs. and SS energy: -129.600 (S_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: 102 Temperature: 1.350000 Total energy: -755.880931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.880931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.280931 (E_RNA) where: Base-Base interactions energy: -391.351 where: short stacking energy: -169.885 Base-Backbone interact. energy: -0.428 local terms energy: -234.501458 where: bonds (distance) C4'-P energy: -41.932 bonds (distance) P-C4' energy: -50.985 flat angles C4'-P-C4' energy: -58.142 flat angles P-C4'-P energy: -34.470 tors. eta vs tors. theta energy: -48.973 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: 1, replica: 9 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -1091.126752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.126752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.126752 (E_RNA) where: Base-Base interactions energy: -651.331 where: short stacking energy: -271.912 Base-Backbone interact. energy: 0.248 local terms energy: -305.043820 where: bonds (distance) C4'-P energy: -51.639 bonds (distance) P-C4' energy: -51.230 flat angles C4'-P-C4' energy: -65.569 flat angles P-C4'-P energy: -52.958 tors. eta vs tors. theta energy: -83.648 Dist. restrs. and SS energy: -135.000 (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: 103 Temperature: 0.950000 Total energy: -1074.061521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.061521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.061521 (E_RNA) where: Base-Base interactions energy: -638.334 where: short stacking energy: -252.302 Base-Backbone interact. energy: -2.044 local terms energy: -298.683383 where: bonds (distance) C4'-P energy: -54.843 bonds (distance) P-C4' energy: -62.325 flat angles C4'-P-C4' energy: -67.032 flat angles P-C4'-P energy: -39.490 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: 6 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -966.422113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.422113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.622113 (E_RNA) where: Base-Base interactions energy: -558.784 where: short stacking energy: -229.324 Base-Backbone interact. energy: -0.758 local terms energy: -270.079594 where: bonds (distance) C4'-P energy: -51.542 bonds (distance) P-C4' energy: -53.010 flat angles C4'-P-C4' energy: -61.519 flat angles P-C4'-P energy: -38.554 tors. eta vs tors. theta energy: -65.454 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: 4, replica: 1 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -914.782700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.782700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.982700 (E_RNA) where: Base-Base interactions energy: -504.437 where: short stacking energy: -233.129 Base-Backbone interact. energy: -1.125 local terms energy: -272.420205 where: bonds (distance) C4'-P energy: -50.365 bonds (distance) P-C4' energy: -59.124 flat angles C4'-P-C4' energy: -51.752 flat angles P-C4'-P energy: -34.125 tors. eta vs tors. theta energy: -77.054 Dist. restrs. and SS energy: -136.800 (S_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: 103 Temperature: 1.100000 Total energy: -927.040431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.040431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.640431 (E_RNA) where: Base-Base interactions energy: -526.515 where: short stacking energy: -213.580 Base-Backbone interact. energy: -1.363 local terms energy: -267.762805 where: bonds (distance) C4'-P energy: -53.438 bonds (distance) P-C4' energy: -52.715 flat angles C4'-P-C4' energy: -56.828 flat angles P-C4'-P energy: -40.628 tors. eta vs tors. theta energy: -64.154 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -862.361627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.361627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.161627 (E_RNA) where: Base-Base interactions energy: -476.032 where: short stacking energy: -215.939 Base-Backbone interact. energy: 0.928 local terms energy: -254.057012 where: bonds (distance) C4'-P energy: -50.000 bonds (distance) P-C4' energy: -50.523 flat angles C4'-P-C4' energy: -56.609 flat angles P-C4'-P energy: -29.452 tors. eta vs tors. theta energy: -67.472 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: 7, replica: 7 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -857.297483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.297483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.097483 (E_RNA) where: Base-Base interactions energy: -485.890 where: short stacking energy: -235.405 Base-Backbone interact. energy: 2.837 local terms energy: -250.044859 where: bonds (distance) C4'-P energy: -47.555 bonds (distance) P-C4' energy: -38.896 flat angles C4'-P-C4' energy: -57.586 flat angles P-C4'-P energy: -34.633 tors. eta vs tors. theta energy: -71.375 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -813.325304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.325304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.325304 (E_RNA) where: Base-Base interactions energy: -470.953 where: short stacking energy: -181.863 Base-Backbone interact. energy: 0.110 local terms energy: -207.482193 where: bonds (distance) C4'-P energy: -33.218 bonds (distance) P-C4' energy: -49.516 flat angles C4'-P-C4' energy: -46.474 flat angles P-C4'-P energy: -27.596 tors. eta vs tors. theta energy: -50.677 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: 9, replica: 2 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -762.457081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.457081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.057081 (E_RNA) where: Base-Base interactions energy: -420.635 where: short stacking energy: -177.760 Base-Backbone interact. energy: -0.522 local terms energy: -209.900752 where: bonds (distance) C4'-P energy: -42.412 bonds (distance) P-C4' energy: -42.363 flat angles C4'-P-C4' energy: -46.720 flat angles P-C4'-P energy: -33.813 tors. eta vs tors. theta energy: -44.593 Dist. restrs. and SS energy: -131.400 (S_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: 103 Temperature: 1.350000 Total energy: -719.830014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.830014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.830014 (E_RNA) where: Base-Base interactions energy: -364.721 where: short stacking energy: -143.526 Base-Backbone interact. energy: 1.041 local terms energy: -221.150040 where: bonds (distance) C4'-P energy: -53.444 bonds (distance) P-C4' energy: -45.634 flat angles C4'-P-C4' energy: -48.087 flat angles P-C4'-P energy: -33.621 tors. eta vs tors. theta energy: -40.365 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -1084.865621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.865621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.065621 (E_RNA) where: Base-Base interactions energy: -640.317 where: short stacking energy: -270.563 Base-Backbone interact. energy: -2.186 local terms energy: -305.562124 where: bonds (distance) C4'-P energy: -56.013 bonds (distance) P-C4' energy: -59.343 flat angles C4'-P-C4' energy: -62.664 flat angles P-C4'-P energy: -41.159 tors. eta vs tors. theta energy: -86.384 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: 4 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -1067.565885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.565885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.565885 (E_RNA) where: Base-Base interactions energy: -639.853 where: short stacking energy: -257.582 Base-Backbone interact. energy: -0.647 local terms energy: -292.066316 where: bonds (distance) C4'-P energy: -60.302 bonds (distance) P-C4' energy: -55.823 flat angles C4'-P-C4' energy: -58.449 flat angles P-C4'-P energy: -42.723 tors. eta vs tors. theta energy: -74.770 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: 6 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -976.782929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.782929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.982929 (E_RNA) where: Base-Base interactions energy: -552.006 where: short stacking energy: -238.938 Base-Backbone interact. energy: -1.129 local terms energy: -286.847715 where: bonds (distance) C4'-P energy: -58.333 bonds (distance) P-C4' energy: -53.448 flat angles C4'-P-C4' energy: -55.274 flat angles P-C4'-P energy: -41.081 tors. eta vs tors. theta energy: -78.711 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: 1 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -914.818648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.818648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.018648 (E_RNA) where: Base-Base interactions energy: -499.670 where: short stacking energy: -211.045 Base-Backbone interact. energy: -1.696 local terms energy: -276.652638 where: bonds (distance) C4'-P energy: -63.385 bonds (distance) P-C4' energy: -52.848 flat angles C4'-P-C4' energy: -61.011 flat angles P-C4'-P energy: -34.900 tors. eta vs tors. theta energy: -64.508 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: 5, replica: 8 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -935.888307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.888307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.288307 (E_RNA) where: Base-Base interactions energy: -525.321 where: short stacking energy: -232.963 Base-Backbone interact. energy: -0.779 local terms energy: -280.187751 where: bonds (distance) C4'-P energy: -55.770 bonds (distance) P-C4' energy: -53.802 flat angles C4'-P-C4' energy: -57.304 flat angles P-C4'-P energy: -40.047 tors. eta vs tors. theta energy: -73.265 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -858.399212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.399212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.999212 (E_RNA) where: Base-Base interactions energy: -465.055 where: short stacking energy: -197.683 Base-Backbone interact. energy: 1.506 local terms energy: -263.450379 where: bonds (distance) C4'-P energy: -45.321 bonds (distance) P-C4' energy: -62.986 flat angles C4'-P-C4' energy: -51.706 flat angles P-C4'-P energy: -39.437 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: 7 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -822.324545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.324545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.124545 (E_RNA) where: Base-Base interactions energy: -448.569 where: short stacking energy: -192.202 Base-Backbone interact. energy: -0.058 local terms energy: -240.497265 where: bonds (distance) C4'-P energy: -40.300 bonds (distance) P-C4' energy: -45.912 flat angles C4'-P-C4' energy: -54.204 flat angles P-C4'-P energy: -39.968 tors. eta vs tors. theta energy: -60.114 Dist. restrs. and SS energy: -133.200 (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: 104 Temperature: 1.250000 Total energy: -785.473703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.473703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.673703 (E_RNA) where: Base-Base interactions energy: -427.069 where: short stacking energy: -173.475 Base-Backbone interact. energy: 0.005 local terms energy: -230.609220 where: bonds (distance) C4'-P energy: -51.160 bonds (distance) P-C4' energy: -52.507 flat angles C4'-P-C4' energy: -55.995 flat angles P-C4'-P energy: -28.246 tors. eta vs tors. theta energy: -42.701 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: 9, replica: 10 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -746.233913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.233913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.033913 (E_RNA) where: Base-Base interactions energy: -405.875 where: short stacking energy: -168.060 Base-Backbone interact. energy: 3.453 local terms energy: -210.612178 where: bonds (distance) C4'-P energy: -46.001 bonds (distance) P-C4' energy: -47.847 flat angles C4'-P-C4' energy: -40.439 flat angles P-C4'-P energy: -33.037 tors. eta vs tors. theta energy: -43.288 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -761.326148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.326148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.126148 (E_RNA) where: Base-Base interactions energy: -409.442 where: short stacking energy: -161.426 Base-Backbone interact. energy: -1.755 local terms energy: -216.929270 where: bonds (distance) C4'-P energy: -51.256 bonds (distance) P-C4' energy: -34.871 flat angles C4'-P-C4' energy: -55.269 flat angles P-C4'-P energy: -38.361 tors. eta vs tors. theta energy: -37.172 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: 9 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -1088.386374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.386374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.186374 (E_RNA) where: Base-Base interactions energy: -666.076 where: short stacking energy: -279.214 Base-Backbone interact. energy: 1.681 local terms energy: -290.791084 where: bonds (distance) C4'-P energy: -50.338 bonds (distance) P-C4' energy: -53.653 flat angles C4'-P-C4' energy: -60.336 flat angles P-C4'-P energy: -41.619 tors. eta vs tors. theta energy: -84.846 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: 2, replica: 4 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -1064.899775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.899775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.299775 (E_RNA) where: Base-Base interactions energy: -642.822 where: short stacking energy: -250.166 Base-Backbone interact. energy: -0.429 local terms energy: -292.048646 where: bonds (distance) C4'-P energy: -47.336 bonds (distance) P-C4' energy: -63.804 flat angles C4'-P-C4' energy: -63.873 flat angles P-C4'-P energy: -43.158 tors. eta vs tors. theta energy: -73.878 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -977.699593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.699593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.699593 (E_RNA) where: Base-Base interactions energy: -550.677 where: short stacking energy: -230.441 Base-Backbone interact. energy: 0.077 local terms energy: -292.099569 where: bonds (distance) C4'-P energy: -59.854 bonds (distance) P-C4' energy: -60.918 flat angles C4'-P-C4' energy: -58.304 flat angles P-C4'-P energy: -38.755 tors. eta vs tors. theta energy: -74.269 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: 4, replica: 8 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -907.650444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.650444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.850444 (E_RNA) where: Base-Base interactions energy: -499.362 where: short stacking energy: -221.851 Base-Backbone interact. energy: -1.349 local terms energy: -270.139226 where: bonds (distance) C4'-P energy: -55.577 bonds (distance) P-C4' energy: -56.127 flat angles C4'-P-C4' energy: -61.718 flat angles P-C4'-P energy: -38.904 tors. eta vs tors. theta energy: -57.813 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: 5, replica: 1 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -897.651844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.651844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.651844 (E_RNA) where: Base-Base interactions energy: -511.103 where: short stacking energy: -219.241 Base-Backbone interact. energy: -0.938 local terms energy: -250.610707 where: bonds (distance) C4'-P energy: -56.951 bonds (distance) P-C4' energy: -43.546 flat angles C4'-P-C4' energy: -55.311 flat angles P-C4'-P energy: -36.122 tors. eta vs tors. theta energy: -58.681 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: 6, replica: 5 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -877.062793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.062793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.062793 (E_RNA) where: Base-Base interactions energy: -490.875 where: short stacking energy: -219.005 Base-Backbone interact. energy: 1.507 local terms energy: -252.695090 where: bonds (distance) C4'-P energy: -46.997 bonds (distance) P-C4' energy: -47.152 flat angles C4'-P-C4' energy: -62.125 flat angles P-C4'-P energy: -39.876 tors. eta vs tors. theta energy: -56.545 Dist. restrs. and SS energy: -135.000 (S_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: 105 Temperature: 1.200000 Total energy: -840.077257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.077257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.877257 (E_RNA) where: Base-Base interactions energy: -484.815 where: short stacking energy: -217.376 Base-Backbone interact. energy: -0.484 local terms energy: -221.578597 where: bonds (distance) C4'-P energy: -58.905 bonds (distance) P-C4' energy: -28.757 flat angles C4'-P-C4' energy: -45.799 flat angles P-C4'-P energy: -35.776 tors. eta vs tors. theta energy: -52.341 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: 8, replica: 10 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -768.983523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.983523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.183523 (E_RNA) where: Base-Base interactions energy: -414.020 where: short stacking energy: -173.580 Base-Backbone interact. energy: -0.873 local terms energy: -217.290448 where: bonds (distance) C4'-P energy: -42.707 bonds (distance) P-C4' energy: -47.354 flat angles C4'-P-C4' energy: -42.532 flat angles P-C4'-P energy: -35.236 tors. eta vs tors. theta energy: -49.461 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: 9, replica: 3 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -764.824491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.824491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.024491 (E_RNA) where: Base-Base interactions energy: -406.520 where: short stacking energy: -180.333 Base-Backbone interact. energy: -0.172 local terms energy: -221.332468 where: bonds (distance) C4'-P energy: -41.281 bonds (distance) P-C4' energy: -47.594 flat angles C4'-P-C4' energy: -47.787 flat angles P-C4'-P energy: -27.354 tors. eta vs tors. theta energy: -57.316 Dist. restrs. and SS energy: -136.800 (S_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: 105 Temperature: 1.350000 Total energy: -753.086207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.086207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.286207 (E_RNA) where: Base-Base interactions energy: -403.044 where: short stacking energy: -179.809 Base-Backbone interact. energy: -1.148 local terms energy: -221.094209 where: bonds (distance) C4'-P energy: -41.356 bonds (distance) P-C4' energy: -55.995 flat angles C4'-P-C4' energy: -44.800 flat angles P-C4'-P energy: -31.099 tors. eta vs tors. theta energy: -47.845 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: 1, replica: 4 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -1090.243089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.243089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.643089 (E_RNA) where: Base-Base interactions energy: -645.859 where: short stacking energy: -269.472 Base-Backbone interact. energy: -3.841 local terms energy: -310.942157 where: bonds (distance) C4'-P energy: -53.468 bonds (distance) P-C4' energy: -61.368 flat angles C4'-P-C4' energy: -69.789 flat angles P-C4'-P energy: -47.721 tors. eta vs tors. theta energy: -78.596 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: 2, replica: 9 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -1067.149361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.149361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.149361 (E_RNA) where: Base-Base interactions energy: -634.590 where: short stacking energy: -264.579 Base-Backbone interact. energy: 1.073 local terms energy: -298.632399 where: bonds (distance) C4'-P energy: -59.710 bonds (distance) P-C4' energy: -49.535 flat angles C4'-P-C4' energy: -66.782 flat angles P-C4'-P energy: -42.432 tors. eta vs tors. theta energy: -80.173 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: 3, replica: 6 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -971.053303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.053303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.253303 (E_RNA) where: Base-Base interactions energy: -554.426 where: short stacking energy: -236.462 Base-Backbone interact. energy: 0.692 local terms energy: -280.519104 where: bonds (distance) C4'-P energy: -50.769 bonds (distance) P-C4' energy: -56.324 flat angles C4'-P-C4' energy: -67.048 flat angles P-C4'-P energy: -34.721 tors. eta vs tors. theta energy: -71.658 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: 4, replica: 8 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -896.422068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.422068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.622068 (E_RNA) where: Base-Base interactions energy: -485.171 where: short stacking energy: -224.198 Base-Backbone interact. energy: -1.785 local terms energy: -272.666106 where: bonds (distance) C4'-P energy: -46.863 bonds (distance) P-C4' energy: -61.717 flat angles C4'-P-C4' energy: -61.395 flat angles P-C4'-P energy: -36.576 tors. eta vs tors. theta energy: -66.116 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: 5, replica: 5 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -887.155722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.155722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.955722 (E_RNA) where: Base-Base interactions energy: -490.449 where: short stacking energy: -215.696 Base-Backbone interact. energy: 0.740 local terms energy: -264.246639 where: bonds (distance) C4'-P energy: -60.702 bonds (distance) P-C4' energy: -48.648 flat angles C4'-P-C4' energy: -57.413 flat angles P-C4'-P energy: -35.544 tors. eta vs tors. theta energy: -61.940 Dist. restrs. and SS energy: -133.200 (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: 106 Temperature: 1.150000 Total energy: -878.177854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.177854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.177854 (E_RNA) where: Base-Base interactions energy: -501.203 where: short stacking energy: -217.452 Base-Backbone interact. energy: 3.715 local terms energy: -245.689281 where: bonds (distance) C4'-P energy: -37.611 bonds (distance) P-C4' energy: -53.978 flat angles C4'-P-C4' energy: -55.058 flat angles P-C4'-P energy: -38.900 tors. eta vs tors. theta energy: -60.143 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: 7, replica: 7 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -839.160742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.160742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.960742 (E_RNA) where: Base-Base interactions energy: -459.379 where: short stacking energy: -210.231 Base-Backbone interact. energy: -0.409 local terms energy: -246.172082 where: bonds (distance) C4'-P energy: -50.659 bonds (distance) P-C4' energy: -48.742 flat angles C4'-P-C4' energy: -51.163 flat angles P-C4'-P energy: -30.930 tors. eta vs tors. theta energy: -64.678 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -772.158741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.158741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.158741 (E_RNA) where: Base-Base interactions energy: -426.967 where: short stacking energy: -191.391 Base-Backbone interact. energy: 1.517 local terms energy: -211.709657 where: bonds (distance) C4'-P energy: -43.491 bonds (distance) P-C4' energy: -33.167 flat angles C4'-P-C4' energy: -55.193 flat angles P-C4'-P energy: -28.015 tors. eta vs tors. theta energy: -51.845 Dist. restrs. and SS energy: -135.000 (S_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: 106 Temperature: 1.300000 Total energy: -752.258210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.258210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.258210 (E_RNA) where: Base-Base interactions energy: -428.750 where: short stacking energy: -174.803 Base-Backbone interact. energy: -0.621 local terms energy: -187.887377 where: bonds (distance) C4'-P energy: -40.389 bonds (distance) P-C4' energy: -37.650 flat angles C4'-P-C4' energy: -35.783 flat angles P-C4'-P energy: -31.171 tors. eta vs tors. theta energy: -42.894 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: 10, replica: 3 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -752.105133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.105133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.505133 (E_RNA) where: Base-Base interactions energy: -407.746 where: short stacking energy: -168.450 Base-Backbone interact. energy: 0.472 local terms energy: -215.230663 where: bonds (distance) C4'-P energy: -40.916 bonds (distance) P-C4' energy: -43.755 flat angles C4'-P-C4' energy: -45.272 flat angles P-C4'-P energy: -36.886 tors. eta vs tors. theta energy: -48.402 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -1078.058297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.058297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.258297 (E_RNA) where: Base-Base interactions energy: -648.551 where: short stacking energy: -268.511 Base-Backbone interact. energy: -1.988 local terms energy: -290.719201 where: bonds (distance) C4'-P energy: -57.157 bonds (distance) P-C4' energy: -59.323 flat angles C4'-P-C4' energy: -61.168 flat angles P-C4'-P energy: -37.271 tors. eta vs tors. theta energy: -75.799 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -1067.980605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.980605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.780605 (E_RNA) where: Base-Base interactions energy: -652.298 where: short stacking energy: -270.893 Base-Backbone interact. energy: -0.361 local terms energy: -282.120930 where: bonds (distance) C4'-P energy: -49.504 bonds (distance) P-C4' energy: -47.510 flat angles C4'-P-C4' energy: -61.996 flat angles P-C4'-P energy: -44.277 tors. eta vs tors. theta energy: -78.834 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: 3, replica: 6 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -964.477404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.477404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.477404 (E_RNA) where: Base-Base interactions energy: -559.794 where: short stacking energy: -250.456 Base-Backbone interact. energy: -0.843 local terms energy: -268.840193 where: bonds (distance) C4'-P energy: -54.345 bonds (distance) P-C4' energy: -48.151 flat angles C4'-P-C4' energy: -61.575 flat angles P-C4'-P energy: -38.927 tors. eta vs tors. theta energy: -65.842 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: 4, replica: 5 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -894.708831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.708831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.308831 (E_RNA) where: Base-Base interactions energy: -500.522 where: short stacking energy: -224.966 Base-Backbone interact. energy: -1.611 local terms energy: -261.176292 where: bonds (distance) C4'-P energy: -48.436 bonds (distance) P-C4' energy: -41.849 flat angles C4'-P-C4' energy: -57.983 flat angles P-C4'-P energy: -41.032 tors. eta vs tors. theta energy: -71.876 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: 5, replica: 8 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -878.681578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.681578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.681578 (E_RNA) where: Base-Base interactions energy: -493.009 where: short stacking energy: -225.650 Base-Backbone interact. energy: 4.395 local terms energy: -255.067200 where: bonds (distance) C4'-P energy: -52.135 bonds (distance) P-C4' energy: -47.615 flat angles C4'-P-C4' energy: -55.325 flat angles P-C4'-P energy: -35.533 tors. eta vs tors. theta energy: -64.459 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: 6, replica: 7 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -850.376196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.376196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.976196 (E_RNA) where: Base-Base interactions energy: -480.908 where: short stacking energy: -204.201 Base-Backbone interact. energy: 0.669 local terms energy: -238.736492 where: bonds (distance) C4'-P energy: -48.312 bonds (distance) P-C4' energy: -41.729 flat angles C4'-P-C4' energy: -54.932 flat angles P-C4'-P energy: -35.667 tors. eta vs tors. theta energy: -58.096 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -846.800803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.800803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.600803 (E_RNA) where: Base-Base interactions energy: -481.337 where: short stacking energy: -204.608 Base-Backbone interact. energy: 0.952 local terms energy: -233.215793 where: bonds (distance) C4'-P energy: -41.068 bonds (distance) P-C4' energy: -39.359 flat angles C4'-P-C4' energy: -53.453 flat angles P-C4'-P energy: -34.532 tors. eta vs tors. theta energy: -64.803 Dist. restrs. and SS energy: -133.200 (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: 107 Temperature: 1.250000 Total energy: -795.282505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.282505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.282505 (E_RNA) where: Base-Base interactions energy: -432.336 where: short stacking energy: -177.489 Base-Backbone interact. energy: -0.518 local terms energy: -227.427907 where: bonds (distance) C4'-P energy: -44.075 bonds (distance) P-C4' energy: -58.890 flat angles C4'-P-C4' energy: -40.367 flat angles P-C4'-P energy: -36.905 tors. eta vs tors. theta energy: -47.191 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: 9, replica: 10 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -762.076747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.076747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.676747 (E_RNA) where: Base-Base interactions energy: -415.300 where: short stacking energy: -180.525 Base-Backbone interact. energy: 1.134 local terms energy: -216.510149 where: bonds (distance) C4'-P energy: -49.246 bonds (distance) P-C4' energy: -41.969 flat angles C4'-P-C4' energy: -37.539 flat angles P-C4'-P energy: -32.166 tors. eta vs tors. theta energy: -55.590 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -748.244731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.244731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.244731 (E_RNA) where: Base-Base interactions energy: -403.755 where: short stacking energy: -164.543 Base-Backbone interact. energy: 3.939 local terms energy: -213.429009 where: bonds (distance) C4'-P energy: -45.488 bonds (distance) P-C4' energy: -48.567 flat angles C4'-P-C4' energy: -52.911 flat angles P-C4'-P energy: -24.635 tors. eta vs tors. theta energy: -41.829 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: 1, replica: 4 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -1102.294128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.294128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.294128 (E_RNA) where: Base-Base interactions energy: -669.295 where: short stacking energy: -279.258 Base-Backbone interact. energy: -1.599 local terms energy: -296.400594 where: bonds (distance) C4'-P energy: -58.421 bonds (distance) P-C4' energy: -48.640 flat angles C4'-P-C4' energy: -68.164 flat angles P-C4'-P energy: -45.096 tors. eta vs tors. theta energy: -76.079 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: 9 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -1089.751585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.751585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.951585 (E_RNA) where: Base-Base interactions energy: -651.244 where: short stacking energy: -260.530 Base-Backbone interact. energy: 1.008 local terms energy: -302.715100 where: bonds (distance) C4'-P energy: -65.579 bonds (distance) P-C4' energy: -59.049 flat angles C4'-P-C4' energy: -60.662 flat angles P-C4'-P energy: -30.885 tors. eta vs tors. theta energy: -86.542 Dist. restrs. and SS energy: -136.800 (S_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: 108 Temperature: 1.000000 Total energy: -950.343068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.343068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.143068 (E_RNA) where: Base-Base interactions energy: -531.880 where: short stacking energy: -232.999 Base-Backbone interact. energy: -0.787 local terms energy: -284.476002 where: bonds (distance) C4'-P energy: -51.382 bonds (distance) P-C4' energy: -64.206 flat angles C4'-P-C4' energy: -57.398 flat angles P-C4'-P energy: -39.780 tors. eta vs tors. theta energy: -71.710 Dist. restrs. and SS energy: -133.200 (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: 5 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -927.553020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.553020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.753020 (E_RNA) where: Base-Base interactions energy: -534.271 where: short stacking energy: -235.155 Base-Backbone interact. energy: 0.450 local terms energy: -256.931441 where: bonds (distance) C4'-P energy: -41.570 bonds (distance) P-C4' energy: -51.691 flat angles C4'-P-C4' energy: -59.984 flat angles P-C4'-P energy: -39.218 tors. eta vs tors. theta energy: -64.469 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: 5, replica: 7 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -891.829221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.829221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.829221 (E_RNA) where: Base-Base interactions energy: -505.305 where: short stacking energy: -241.442 Base-Backbone interact. energy: -0.850 local terms energy: -250.674755 where: bonds (distance) C4'-P energy: -44.960 bonds (distance) P-C4' energy: -42.476 flat angles C4'-P-C4' energy: -60.019 flat angles P-C4'-P energy: -35.810 tors. eta vs tors. theta energy: -67.410 Dist. restrs. and SS energy: -135.000 (S_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: 108 Temperature: 1.150000 Total energy: -861.531369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.531369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.731369 (E_RNA) where: Base-Base interactions energy: -465.979 where: short stacking energy: -199.248 Base-Backbone interact. energy: -0.071 local terms energy: -258.680873 where: bonds (distance) C4'-P energy: -46.363 bonds (distance) P-C4' energy: -58.658 flat angles C4'-P-C4' energy: -53.774 flat angles P-C4'-P energy: -42.364 tors. eta vs tors. theta energy: -57.521 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -845.484325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.484325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.084325 (E_RNA) where: Base-Base interactions energy: -471.812 where: short stacking energy: -188.773 Base-Backbone interact. energy: -3.042 local terms energy: -239.230224 where: bonds (distance) C4'-P energy: -47.362 bonds (distance) P-C4' energy: -44.474 flat angles C4'-P-C4' energy: -62.596 flat angles P-C4'-P energy: -32.645 tors. eta vs tors. theta energy: -52.154 Dist. restrs. and SS energy: -131.400 (S_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: 108 Temperature: 1.250000 Total energy: -795.230931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.230931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.030931 (E_RNA) where: Base-Base interactions energy: -451.509 where: short stacking energy: -188.634 Base-Backbone interact. energy: -1.544 local terms energy: -208.977881 where: bonds (distance) C4'-P energy: -46.167 bonds (distance) P-C4' energy: -26.799 flat angles C4'-P-C4' energy: -43.355 flat angles P-C4'-P energy: -36.096 tors. eta vs tors. theta energy: -56.562 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: 3 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -764.621900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.621900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.821900 (E_RNA) where: Base-Base interactions energy: -408.095 where: short stacking energy: -165.894 Base-Backbone interact. energy: -0.480 local terms energy: -219.247171 where: bonds (distance) C4'-P energy: -54.958 bonds (distance) P-C4' energy: -42.249 flat angles C4'-P-C4' energy: -52.454 flat angles P-C4'-P energy: -28.709 tors. eta vs tors. theta energy: -40.877 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -724.857784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.857784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.257784 (E_RNA) where: Base-Base interactions energy: -379.641 where: short stacking energy: -143.078 Base-Backbone interact. energy: -1.180 local terms energy: -214.437370 where: bonds (distance) C4'-P energy: -39.722 bonds (distance) P-C4' energy: -59.521 flat angles C4'-P-C4' energy: -48.766 flat angles P-C4'-P energy: -32.885 tors. eta vs tors. theta energy: -33.545 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -1108.691188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.691188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.891188 (E_RNA) where: Base-Base interactions energy: -673.256 where: short stacking energy: -277.489 Base-Backbone interact. energy: -1.440 local terms energy: -297.196084 where: bonds (distance) C4'-P energy: -53.470 bonds (distance) P-C4' energy: -54.437 flat angles C4'-P-C4' energy: -68.378 flat angles P-C4'-P energy: -45.622 tors. eta vs tors. theta energy: -75.290 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: 2, replica: 9 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -1062.925289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.925289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.125289 (E_RNA) where: Base-Base interactions energy: -638.483 where: short stacking energy: -257.968 Base-Backbone interact. energy: -1.733 local terms energy: -285.908511 where: bonds (distance) C4'-P energy: -54.016 bonds (distance) P-C4' energy: -57.577 flat angles C4'-P-C4' energy: -63.188 flat angles P-C4'-P energy: -36.563 tors. eta vs tors. theta energy: -74.565 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: 3, replica: 6 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -982.799361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.799361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.399361 (E_RNA) where: Base-Base interactions energy: -570.634 where: short stacking energy: -268.281 Base-Backbone interact. energy: -1.896 local terms energy: -278.869908 where: bonds (distance) C4'-P energy: -54.706 bonds (distance) P-C4' energy: -58.039 flat angles C4'-P-C4' energy: -46.194 flat angles P-C4'-P energy: -44.696 tors. eta vs tors. theta energy: -75.235 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: 4, replica: 5 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -917.368463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.368463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.368463 (E_RNA) where: Base-Base interactions energy: -525.768 where: short stacking energy: -230.106 Base-Backbone interact. energy: -0.655 local terms energy: -255.945923 where: bonds (distance) C4'-P energy: -56.208 bonds (distance) P-C4' energy: -39.326 flat angles C4'-P-C4' energy: -57.437 flat angles P-C4'-P energy: -40.647 tors. eta vs tors. theta energy: -62.327 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: 5, replica: 7 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -903.375283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.375283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.175283 (E_RNA) where: Base-Base interactions energy: -494.076 where: short stacking energy: -242.242 Base-Backbone interact. energy: -0.880 local terms energy: -275.219182 where: bonds (distance) C4'-P energy: -48.264 bonds (distance) P-C4' energy: -57.211 flat angles C4'-P-C4' energy: -65.027 flat angles P-C4'-P energy: -36.129 tors. eta vs tors. theta energy: -68.588 Dist. restrs. and SS energy: -133.200 (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: 109 Temperature: 1.150000 Total energy: -858.404895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.404895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.404895 (E_RNA) where: Base-Base interactions energy: -483.417 where: short stacking energy: -220.231 Base-Backbone interact. energy: -1.071 local terms energy: -238.916461 where: bonds (distance) C4'-P energy: -47.186 bonds (distance) P-C4' energy: -45.648 flat angles C4'-P-C4' energy: -53.357 flat angles P-C4'-P energy: -29.014 tors. eta vs tors. theta energy: -63.711 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -865.632280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.632280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.632280 (E_RNA) where: Base-Base interactions energy: -483.557 where: short stacking energy: -207.979 Base-Backbone interact. energy: -0.794 local terms energy: -246.281157 where: bonds (distance) C4'-P energy: -51.239 bonds (distance) P-C4' energy: -47.722 flat angles C4'-P-C4' energy: -53.245 flat angles P-C4'-P energy: -32.006 tors. eta vs tors. theta energy: -62.069 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: 8, replica: 2 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -778.242013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.242013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.242013 (E_RNA) where: Base-Base interactions energy: -431.334 where: short stacking energy: -181.655 Base-Backbone interact. energy: -2.011 local terms energy: -209.896629 where: bonds (distance) C4'-P energy: -37.516 bonds (distance) P-C4' energy: -47.521 flat angles C4'-P-C4' energy: -55.135 flat angles P-C4'-P energy: -31.002 tors. eta vs tors. theta energy: -38.724 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: 9, replica: 3 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -775.265579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.265579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.065579 (E_RNA) where: Base-Base interactions energy: -412.010 where: short stacking energy: -175.920 Base-Backbone interact. energy: 1.271 local terms energy: -231.326318 where: bonds (distance) C4'-P energy: -44.393 bonds (distance) P-C4' energy: -47.173 flat angles C4'-P-C4' energy: -53.736 flat angles P-C4'-P energy: -39.001 tors. eta vs tors. theta energy: -47.023 Dist. restrs. and SS energy: -133.200 (S_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: 109 Temperature: 1.350000 Total energy: -726.319262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.319262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.119262 (E_RNA) where: Base-Base interactions energy: -386.042 where: short stacking energy: -165.086 Base-Backbone interact. energy: 0.166 local terms energy: -207.243533 where: bonds (distance) C4'-P energy: -45.238 bonds (distance) P-C4' energy: -46.796 flat angles C4'-P-C4' energy: -52.177 flat angles P-C4'-P energy: -17.167 tors. eta vs tors. theta energy: -45.866 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: 4 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -1094.235403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.235403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.235403 (E_RNA) where: Base-Base interactions energy: -671.929 where: short stacking energy: -275.420 Base-Backbone interact. energy: -1.476 local terms energy: -285.830725 where: bonds (distance) C4'-P energy: -53.148 bonds (distance) P-C4' energy: -48.871 flat angles C4'-P-C4' energy: -65.664 flat angles P-C4'-P energy: -41.122 tors. eta vs tors. theta energy: -77.026 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: 2, replica: 9 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -1070.877582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.877582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.877582 (E_RNA) where: Base-Base interactions energy: -634.838 where: short stacking energy: -261.160 Base-Backbone interact. energy: -1.487 local terms energy: -299.552203 where: bonds (distance) C4'-P energy: -54.601 bonds (distance) P-C4' energy: -60.798 flat angles C4'-P-C4' energy: -62.885 flat angles P-C4'-P energy: -39.802 tors. eta vs tors. theta energy: -81.466 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: 3, replica: 6 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -947.345543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.345543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.545543 (E_RNA) where: Base-Base interactions energy: -540.252 where: short stacking energy: -240.943 Base-Backbone interact. energy: -0.592 local terms energy: -269.701874 where: bonds (distance) C4'-P energy: -41.980 bonds (distance) P-C4' energy: -53.527 flat angles C4'-P-C4' energy: -59.903 flat angles P-C4'-P energy: -38.862 tors. eta vs tors. theta energy: -75.430 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: 4, replica: 5 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -910.548234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.548234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.748234 (E_RNA) where: Base-Base interactions energy: -496.991 where: short stacking energy: -229.436 Base-Backbone interact. energy: -2.386 local terms energy: -274.370985 where: bonds (distance) C4'-P energy: -51.151 bonds (distance) P-C4' energy: -59.347 flat angles C4'-P-C4' energy: -64.529 flat angles P-C4'-P energy: -34.633 tors. eta vs tors. theta energy: -64.711 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: 5, replica: 7 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -886.888715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.888715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.488715 (E_RNA) where: Base-Base interactions energy: -482.616 where: short stacking energy: -215.429 Base-Backbone interact. energy: -0.875 local terms energy: -271.997275 where: bonds (distance) C4'-P energy: -59.315 bonds (distance) P-C4' energy: -55.389 flat angles C4'-P-C4' energy: -57.719 flat angles P-C4'-P energy: -34.700 tors. eta vs tors. theta energy: -64.873 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: 6, replica: 8 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -888.585004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.585004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.785004 (E_RNA) where: Base-Base interactions energy: -511.887 where: short stacking energy: -225.463 Base-Backbone interact. energy: 1.317 local terms energy: -241.215016 where: bonds (distance) C4'-P energy: -45.423 bonds (distance) P-C4' energy: -48.576 flat angles C4'-P-C4' energy: -59.072 flat angles P-C4'-P energy: -32.979 tors. eta vs tors. theta energy: -55.165 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -838.769507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.769507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.569507 (E_RNA) where: Base-Base interactions energy: -481.371 where: short stacking energy: -210.351 Base-Backbone interact. energy: -0.172 local terms energy: -224.026324 where: bonds (distance) C4'-P energy: -38.666 bonds (distance) P-C4' energy: -41.467 flat angles C4'-P-C4' energy: -52.722 flat angles P-C4'-P energy: -26.967 tors. eta vs tors. theta energy: -64.205 Dist. restrs. and SS energy: -133.200 (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: 110 Temperature: 1.250000 Total energy: -771.955992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.955992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.555992 (E_RNA) where: Base-Base interactions energy: -405.866 where: short stacking energy: -169.215 Base-Backbone interact. energy: 4.071 local terms energy: -238.761368 where: bonds (distance) C4'-P energy: -59.498 bonds (distance) P-C4' energy: -47.247 flat angles C4'-P-C4' energy: -52.087 flat angles P-C4'-P energy: -35.114 tors. eta vs tors. theta energy: -44.815 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -771.119007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.119007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.119007 (E_RNA) where: Base-Base interactions energy: -407.195 where: short stacking energy: -160.666 Base-Backbone interact. energy: 1.234 local terms energy: -230.157216 where: bonds (distance) C4'-P energy: -54.680 bonds (distance) P-C4' energy: -55.550 flat angles C4'-P-C4' energy: -38.291 flat angles P-C4'-P energy: -39.426 tors. eta vs tors. theta energy: -42.211 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: 10, replica: 10 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -736.624717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.624717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.624717 (E_RNA) where: Base-Base interactions energy: -407.372 where: short stacking energy: -178.883 Base-Backbone interact. energy: -0.884 local terms energy: -193.369235 where: bonds (distance) C4'-P energy: -42.212 bonds (distance) P-C4' energy: -37.902 flat angles C4'-P-C4' energy: -41.179 flat angles P-C4'-P energy: -32.821 tors. eta vs tors. theta energy: -39.256 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: 1, replica: 4 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -1086.861244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.861244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.861244 (E_RNA) where: Base-Base interactions energy: -654.306 where: short stacking energy: -272.708 Base-Backbone interact. energy: -1.844 local terms energy: -295.710553 where: bonds (distance) C4'-P energy: -52.514 bonds (distance) P-C4' energy: -61.439 flat angles C4'-P-C4' energy: -59.007 flat angles P-C4'-P energy: -45.571 tors. eta vs tors. theta energy: -77.179 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: 2, replica: 9 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -1069.852972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.852972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.652972 (E_RNA) where: Base-Base interactions energy: -656.662 where: short stacking energy: -254.329 Base-Backbone interact. energy: -0.310 local terms energy: -279.680866 where: bonds (distance) C4'-P energy: -48.789 bonds (distance) P-C4' energy: -54.576 flat angles C4'-P-C4' energy: -57.345 flat angles P-C4'-P energy: -40.307 tors. eta vs tors. theta energy: -78.664 Dist. restrs. and SS energy: -133.200 (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: 111 Temperature: 1.000000 Total energy: -961.495363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.495363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.495363 (E_RNA) where: Base-Base interactions energy: -540.076 where: short stacking energy: -222.638 Base-Backbone interact. energy: -1.974 local terms energy: -284.445799 where: bonds (distance) C4'-P energy: -47.973 bonds (distance) P-C4' energy: -57.218 flat angles C4'-P-C4' energy: -58.655 flat angles P-C4'-P energy: -49.162 tors. eta vs tors. theta energy: -71.437 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: 4, replica: 5 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -916.272317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.272317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.472317 (E_RNA) where: Base-Base interactions energy: -504.403 where: short stacking energy: -224.282 Base-Backbone interact. energy: 0.181 local terms energy: -275.249888 where: bonds (distance) C4'-P energy: -52.061 bonds (distance) P-C4' energy: -51.902 flat angles C4'-P-C4' energy: -62.797 flat angles P-C4'-P energy: -39.385 tors. eta vs tors. theta energy: -69.105 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: 5, replica: 7 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -904.747777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.747777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.347777 (E_RNA) where: Base-Base interactions energy: -536.905 where: short stacking energy: -228.642 Base-Backbone interact. energy: -1.042 local terms energy: -235.400914 where: bonds (distance) C4'-P energy: -47.493 bonds (distance) P-C4' energy: -42.538 flat angles C4'-P-C4' energy: -55.873 flat angles P-C4'-P energy: -30.606 tors. eta vs tors. theta energy: -58.891 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. 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: -882.909696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.909696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.709696 (E_RNA) where: Base-Base interactions energy: -511.086 where: short stacking energy: -210.770 Base-Backbone interact. energy: -1.009 local terms energy: -237.614004 where: bonds (distance) C4'-P energy: -46.671 bonds (distance) P-C4' energy: -56.471 flat angles C4'-P-C4' energy: -55.775 flat angles P-C4'-P energy: -26.487 tors. eta vs tors. theta energy: -52.209 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: 7, replica: 8 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -827.859671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.859671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.059671 (E_RNA) where: Base-Base interactions energy: -444.219 where: short stacking energy: -179.900 Base-Backbone interact. energy: -1.558 local terms energy: -245.282706 where: bonds (distance) C4'-P energy: -53.030 bonds (distance) P-C4' energy: -45.251 flat angles C4'-P-C4' energy: -50.073 flat angles P-C4'-P energy: -43.173 tors. eta vs tors. theta energy: -53.755 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -812.485202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.485202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.085202 (E_RNA) where: Base-Base interactions energy: -427.373 where: short stacking energy: -184.907 Base-Backbone interact. energy: -0.485 local terms energy: -253.227528 where: bonds (distance) C4'-P energy: -46.853 bonds (distance) P-C4' energy: -59.629 flat angles C4'-P-C4' energy: -53.925 flat angles P-C4'-P energy: -28.168 tors. eta vs tors. theta energy: -64.652 Dist. restrs. and SS energy: -131.400 (S_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: 111 Temperature: 1.300000 Total energy: -770.250517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.250517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.650517 (E_RNA) where: Base-Base interactions energy: -429.715 where: short stacking energy: -175.616 Base-Backbone interact. energy: -0.583 local terms energy: -210.352839 where: bonds (distance) C4'-P energy: -50.215 bonds (distance) P-C4' energy: -43.515 flat angles C4'-P-C4' energy: -35.772 flat angles P-C4'-P energy: -32.902 tors. eta vs tors. theta energy: -47.948 Dist. restrs. and SS energy: -129.600 (S_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: 111 Temperature: 1.350000 Total energy: -738.116195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.116195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.116195 (E_RNA) where: Base-Base interactions energy: -389.723 where: short stacking energy: -166.494 Base-Backbone interact. energy: -0.638 local terms energy: -212.755366 where: bonds (distance) C4'-P energy: -43.515 bonds (distance) P-C4' energy: -57.827 flat angles C4'-P-C4' energy: -48.365 flat angles P-C4'-P energy: -20.877 tors. eta vs tors. theta energy: -42.171 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: 1, replica: 4 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -1080.856202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.856202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.656202 (E_RNA) where: Base-Base interactions energy: -661.005 where: short stacking energy: -270.275 Base-Backbone interact. energy: -2.317 local terms energy: -284.334302 where: bonds (distance) C4'-P energy: -58.406 bonds (distance) P-C4' energy: -54.159 flat angles C4'-P-C4' energy: -55.126 flat angles P-C4'-P energy: -39.260 tors. eta vs tors. theta energy: -77.384 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: 2, replica: 9 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -1097.625800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.625800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.425800 (E_RNA) where: Base-Base interactions energy: -656.139 where: short stacking energy: -261.379 Base-Backbone interact. energy: -2.058 local terms energy: -306.229088 where: bonds (distance) C4'-P energy: -58.643 bonds (distance) P-C4' energy: -68.046 flat angles C4'-P-C4' energy: -56.150 flat angles P-C4'-P energy: -43.049 tors. eta vs tors. theta energy: -80.341 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: 3, replica: 6 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -929.682512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.682512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.682512 (E_RNA) where: Base-Base interactions energy: -526.054 where: short stacking energy: -233.375 Base-Backbone interact. energy: 0.052 local terms energy: -268.680335 where: bonds (distance) C4'-P energy: -42.193 bonds (distance) P-C4' energy: -49.303 flat angles C4'-P-C4' energy: -68.796 flat angles P-C4'-P energy: -38.352 tors. eta vs tors. theta energy: -70.036 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: 5 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -909.471916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.471916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.471916 (E_RNA) where: Base-Base interactions energy: -515.224 where: short stacking energy: -237.573 Base-Backbone interact. energy: 0.849 local terms energy: -260.096906 where: bonds (distance) C4'-P energy: -56.945 bonds (distance) P-C4' energy: -58.742 flat angles C4'-P-C4' energy: -44.269 flat angles P-C4'-P energy: -35.662 tors. eta vs tors. theta energy: -64.479 Dist. restrs. and SS energy: -135.000 (S_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: 112 Temperature: 1.100000 Total energy: -898.361190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.361190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.161190 (E_RNA) where: Base-Base interactions energy: -497.855 where: short stacking energy: -221.631 Base-Backbone interact. energy: -1.724 local terms energy: -265.583109 where: bonds (distance) C4'-P energy: -58.330 bonds (distance) P-C4' energy: -52.091 flat angles C4'-P-C4' energy: -49.570 flat angles P-C4'-P energy: -38.411 tors. eta vs tors. theta energy: -67.180 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: 6, replica: 1 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -905.372003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.372003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.772003 (E_RNA) where: Base-Base interactions energy: -506.882 where: short stacking energy: -224.649 Base-Backbone interact. energy: -0.426 local terms energy: -268.463885 where: bonds (distance) C4'-P energy: -42.910 bonds (distance) P-C4' energy: -59.080 flat angles C4'-P-C4' energy: -62.582 flat angles P-C4'-P energy: -38.183 tors. eta vs tors. theta energy: -65.708 Dist. restrs. and SS energy: -129.600 (S_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: 112 Temperature: 1.200000 Total energy: -819.259076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.259076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.659076 (E_RNA) where: Base-Base interactions energy: -447.108 where: short stacking energy: -199.740 Base-Backbone interact. energy: -0.609 local terms energy: -241.941872 where: bonds (distance) C4'-P energy: -45.197 bonds (distance) P-C4' energy: -43.120 flat angles C4'-P-C4' energy: -57.786 flat angles P-C4'-P energy: -43.934 tors. eta vs tors. theta energy: -51.905 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -787.641670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.641670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.841670 (E_RNA) where: Base-Base interactions energy: -420.361 where: short stacking energy: -175.791 Base-Backbone interact. energy: -0.608 local terms energy: -229.873250 where: bonds (distance) C4'-P energy: -40.717 bonds (distance) P-C4' energy: -58.040 flat angles C4'-P-C4' energy: -59.700 flat angles P-C4'-P energy: -27.214 tors. eta vs tors. theta energy: -44.203 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: 2 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -775.449978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.449978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.449978 (E_RNA) where: Base-Base interactions energy: -414.274 where: short stacking energy: -184.761 Base-Backbone interact. energy: -0.999 local terms energy: -225.176977 where: bonds (distance) C4'-P energy: -30.040 bonds (distance) P-C4' energy: -53.084 flat angles C4'-P-C4' energy: -55.773 flat angles P-C4'-P energy: -32.427 tors. eta vs tors. theta energy: -53.853 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: 10, replica: 10 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -717.818511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.818511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.818511 (E_RNA) where: Base-Base interactions energy: -383.973 where: short stacking energy: -153.887 Base-Backbone interact. energy: -1.189 local terms energy: -197.657016 where: bonds (distance) C4'-P energy: -44.108 bonds (distance) P-C4' energy: -43.136 flat angles C4'-P-C4' energy: -42.520 flat angles P-C4'-P energy: -38.906 tors. eta vs tors. theta energy: -28.989 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: 1, replica: 4 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -1074.832051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.832051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.832051 (E_RNA) where: Base-Base interactions energy: -652.749 where: short stacking energy: -275.712 Base-Backbone interact. energy: -1.131 local terms energy: -285.951863 where: bonds (distance) C4'-P energy: -51.840 bonds (distance) P-C4' energy: -50.164 flat angles C4'-P-C4' energy: -61.874 flat angles P-C4'-P energy: -42.549 tors. eta vs tors. theta energy: -79.525 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: 2, replica: 9 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -1083.898863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.898863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.898863 (E_RNA) where: Base-Base interactions energy: -656.544 where: short stacking energy: -266.959 Base-Backbone interact. energy: 0.723 local terms energy: -293.078396 where: bonds (distance) C4'-P energy: -58.489 bonds (distance) P-C4' energy: -63.197 flat angles C4'-P-C4' energy: -55.645 flat angles P-C4'-P energy: -30.899 tors. eta vs tors. theta energy: -84.849 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: 3, replica: 6 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -947.106149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.106149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.906149 (E_RNA) where: Base-Base interactions energy: -546.722 where: short stacking energy: -242.573 Base-Backbone interact. energy: -0.297 local terms energy: -266.886468 where: bonds (distance) C4'-P energy: -48.187 bonds (distance) P-C4' energy: -48.032 flat angles C4'-P-C4' energy: -59.322 flat angles P-C4'-P energy: -41.740 tors. eta vs tors. theta energy: -69.605 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -954.323883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.323883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.323883 (E_RNA) where: Base-Base interactions energy: -538.096 where: short stacking energy: -248.122 Base-Backbone interact. energy: -0.520 local terms energy: -280.707925 where: bonds (distance) C4'-P energy: -55.154 bonds (distance) P-C4' energy: -53.693 flat angles C4'-P-C4' energy: -55.409 flat angles P-C4'-P energy: -38.014 tors. eta vs tors. theta energy: -78.438 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: 5, replica: 5 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -898.672881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.672881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.672881 (E_RNA) where: Base-Base interactions energy: -491.665 where: short stacking energy: -213.170 Base-Backbone interact. energy: -0.090 local terms energy: -271.917711 where: bonds (distance) C4'-P energy: -61.830 bonds (distance) P-C4' energy: -57.356 flat angles C4'-P-C4' energy: -57.487 flat angles P-C4'-P energy: -37.469 tors. eta vs tors. theta energy: -57.776 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: 6, replica: 1 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -882.167989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.167989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.967989 (E_RNA) where: Base-Base interactions energy: -513.203 where: short stacking energy: -220.217 Base-Backbone interact. energy: -0.698 local terms energy: -235.066390 where: bonds (distance) C4'-P energy: -43.368 bonds (distance) P-C4' energy: -56.025 flat angles C4'-P-C4' energy: -56.461 flat angles P-C4'-P energy: -22.863 tors. eta vs tors. theta energy: -56.349 Dist. restrs. and SS energy: -133.200 (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: 113 Temperature: 1.200000 Total energy: -836.254994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.254994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.254994 (E_RNA) where: Base-Base interactions energy: -455.744 where: short stacking energy: -204.587 Base-Backbone interact. energy: -1.695 local terms energy: -243.816012 where: bonds (distance) C4'-P energy: -49.656 bonds (distance) P-C4' energy: -44.312 flat angles C4'-P-C4' energy: -56.055 flat angles P-C4'-P energy: -34.403 tors. eta vs tors. theta energy: -59.391 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: 8, replica: 2 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -789.813845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.813845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.813845 (E_RNA) where: Base-Base interactions energy: -419.793 where: short stacking energy: -175.878 Base-Backbone interact. energy: -0.360 local terms energy: -234.659961 where: bonds (distance) C4'-P energy: -41.128 bonds (distance) P-C4' energy: -48.941 flat angles C4'-P-C4' energy: -52.534 flat angles P-C4'-P energy: -34.825 tors. eta vs tors. theta energy: -57.232 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: 9, replica: 3 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -774.857030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.857030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.857030 (E_RNA) where: Base-Base interactions energy: -435.734 where: short stacking energy: -198.567 Base-Backbone interact. energy: 2.386 local terms energy: -215.509324 where: bonds (distance) C4'-P energy: -47.260 bonds (distance) P-C4' energy: -51.749 flat angles C4'-P-C4' energy: -54.839 flat angles P-C4'-P energy: -15.089 tors. eta vs tors. theta energy: -46.573 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: 113 Temperature: 1.350000 Total energy: -715.766184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.766184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.966184 (E_RNA) where: Base-Base interactions energy: -378.809 where: short stacking energy: -160.920 Base-Backbone interact. energy: -0.258 local terms energy: -199.899477 where: bonds (distance) C4'-P energy: -44.798 bonds (distance) P-C4' energy: -43.539 flat angles C4'-P-C4' energy: -44.934 flat angles P-C4'-P energy: -26.538 tors. eta vs tors. theta energy: -40.091 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: 1, replica: 9 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -1102.514215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.514215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.514215 (E_RNA) where: Base-Base interactions energy: -653.304 where: short stacking energy: -270.724 Base-Backbone interact. energy: -1.872 local terms energy: -312.338180 where: bonds (distance) C4'-P energy: -66.186 bonds (distance) P-C4' energy: -61.333 flat angles C4'-P-C4' energy: -63.374 flat angles P-C4'-P energy: -38.336 tors. eta vs tors. theta energy: -83.109 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: 2, replica: 4 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -1075.829414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.829414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.829414 (E_RNA) where: Base-Base interactions energy: -651.879 where: short stacking energy: -262.950 Base-Backbone interact. energy: -1.254 local terms energy: -287.695871 where: bonds (distance) C4'-P energy: -58.463 bonds (distance) P-C4' energy: -53.266 flat angles C4'-P-C4' energy: -62.285 flat angles P-C4'-P energy: -37.714 tors. eta vs tors. theta energy: -75.967 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: 3, replica: 7 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -954.646419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.646419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.846419 (E_RNA) where: Base-Base interactions energy: -546.275 where: short stacking energy: -251.399 Base-Backbone interact. energy: -0.683 local terms energy: -270.888782 where: bonds (distance) C4'-P energy: -51.658 bonds (distance) P-C4' energy: -58.109 flat angles C4'-P-C4' energy: -55.236 flat angles P-C4'-P energy: -36.121 tors. eta vs tors. theta energy: -69.765 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: 6 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -958.727770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.727770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.527770 (E_RNA) where: Base-Base interactions energy: -553.034 where: short stacking energy: -259.691 Base-Backbone interact. energy: -0.304 local terms energy: -272.190394 where: bonds (distance) C4'-P energy: -55.320 bonds (distance) P-C4' energy: -55.196 flat angles C4'-P-C4' energy: -50.180 flat angles P-C4'-P energy: -36.701 tors. eta vs tors. theta energy: -74.794 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: 5, replica: 5 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -905.566028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.566028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.766028 (E_RNA) where: Base-Base interactions energy: -511.570 where: short stacking energy: -219.672 Base-Backbone interact. energy: -0.502 local terms energy: -256.694400 where: bonds (distance) C4'-P energy: -40.394 bonds (distance) P-C4' energy: -57.434 flat angles C4'-P-C4' energy: -53.063 flat angles P-C4'-P energy: -41.011 tors. eta vs tors. theta energy: -64.792 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: 6, replica: 1 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -893.762257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.762257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.962257 (E_RNA) where: Base-Base interactions energy: -509.590 where: short stacking energy: -220.461 Base-Backbone interact. energy: -0.900 local terms energy: -246.471736 where: bonds (distance) C4'-P energy: -47.584 bonds (distance) P-C4' energy: -60.255 flat angles C4'-P-C4' energy: -54.770 flat angles P-C4'-P energy: -28.088 tors. eta vs tors. theta energy: -55.775 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: 7, replica: 8 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -817.133372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.133372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.933372 (E_RNA) where: Base-Base interactions energy: -445.200 where: short stacking energy: -199.083 Base-Backbone interact. energy: -0.736 local terms energy: -237.997368 where: bonds (distance) C4'-P energy: -43.796 bonds (distance) P-C4' energy: -52.524 flat angles C4'-P-C4' energy: -55.920 flat angles P-C4'-P energy: -33.408 tors. eta vs tors. theta energy: -52.351 Dist. restrs. and SS energy: -133.200 (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: 114 Temperature: 1.250000 Total energy: -788.398574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.398574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.198574 (E_RNA) where: Base-Base interactions energy: -411.141 where: short stacking energy: -171.577 Base-Backbone interact. energy: -0.976 local terms energy: -243.081716 where: bonds (distance) C4'-P energy: -44.581 bonds (distance) P-C4' energy: -56.159 flat angles C4'-P-C4' energy: -47.282 flat angles P-C4'-P energy: -43.200 tors. eta vs tors. theta energy: -51.859 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -770.337128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.337128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.537128 (E_RNA) where: Base-Base interactions energy: -424.043 where: short stacking energy: -186.047 Base-Backbone interact. energy: -1.809 local terms energy: -207.685665 where: bonds (distance) C4'-P energy: -36.542 bonds (distance) P-C4' energy: -52.482 flat angles C4'-P-C4' energy: -49.515 flat angles P-C4'-P energy: -22.600 tors. eta vs tors. theta energy: -46.546 Dist. restrs. and SS energy: -136.800 (S_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: 114 Temperature: 1.350000 Total energy: -761.503937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.503937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.303937 (E_RNA) where: Base-Base interactions energy: -405.275 where: short stacking energy: -178.169 Base-Backbone interact. energy: 0.237 local terms energy: -223.265390 where: bonds (distance) C4'-P energy: -49.464 bonds (distance) P-C4' energy: -46.272 flat angles C4'-P-C4' energy: -51.296 flat angles P-C4'-P energy: -24.235 tors. eta vs tors. theta energy: -51.998 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: 1, replica: 9 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -1097.078883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.078883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.078883 (E_RNA) where: Base-Base interactions energy: -667.796 where: short stacking energy: -263.694 Base-Backbone interact. energy: -0.182 local terms energy: -294.100881 where: bonds (distance) C4'-P energy: -57.119 bonds (distance) P-C4' energy: -47.186 flat angles C4'-P-C4' energy: -65.124 flat angles P-C4'-P energy: -40.378 tors. eta vs tors. theta energy: -84.294 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: 115 Temperature: 0.950000 Total energy: -1080.732415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.732415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.932415 (E_RNA) where: Base-Base interactions energy: -666.091 where: short stacking energy: -274.884 Base-Backbone interact. energy: -0.320 local terms energy: -277.521076 where: bonds (distance) C4'-P energy: -48.305 bonds (distance) P-C4' energy: -56.768 flat angles C4'-P-C4' energy: -58.524 flat angles P-C4'-P energy: -41.148 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: 3, replica: 7 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -964.462469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.462469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.462469 (E_RNA) where: Base-Base interactions energy: -559.276 where: short stacking energy: -244.054 Base-Backbone interact. energy: 1.163 local terms energy: -271.349733 where: bonds (distance) C4'-P energy: -53.616 bonds (distance) P-C4' energy: -54.804 flat angles C4'-P-C4' energy: -61.483 flat angles P-C4'-P energy: -35.872 tors. eta vs tors. theta energy: -65.575 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: 4, replica: 6 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -957.257936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.257936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.457936 (E_RNA) where: Base-Base interactions energy: -545.438 where: short stacking energy: -239.467 Base-Backbone interact. energy: 5.066 local terms energy: -280.085745 where: bonds (distance) C4'-P energy: -55.678 bonds (distance) P-C4' energy: -56.016 flat angles C4'-P-C4' energy: -56.040 flat angles P-C4'-P energy: -39.723 tors. eta vs tors. theta energy: -72.628 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: 5, replica: 5 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -884.907196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.907196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.507196 (E_RNA) where: Base-Base interactions energy: -488.016 where: short stacking energy: -204.366 Base-Backbone interact. energy: 3.436 local terms energy: -268.926385 where: bonds (distance) C4'-P energy: -47.934 bonds (distance) P-C4' energy: -58.460 flat angles C4'-P-C4' energy: -58.436 flat angles P-C4'-P energy: -39.229 tors. eta vs tors. theta energy: -64.867 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: 6, replica: 1 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -875.123528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.123528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.123528 (E_RNA) where: Base-Base interactions energy: -503.140 where: short stacking energy: -197.964 Base-Backbone interact. energy: -0.219 local terms energy: -236.763670 where: bonds (distance) C4'-P energy: -46.213 bonds (distance) P-C4' energy: -49.123 flat angles C4'-P-C4' energy: -53.554 flat angles P-C4'-P energy: -32.666 tors. eta vs tors. theta energy: -55.208 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: 7, replica: 8 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -817.435948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.435948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.235948 (E_RNA) where: Base-Base interactions energy: -437.035 where: short stacking energy: -206.443 Base-Backbone interact. energy: -0.482 local terms energy: -246.718233 where: bonds (distance) C4'-P energy: -46.471 bonds (distance) P-C4' energy: -55.513 flat angles C4'-P-C4' energy: -56.256 flat angles P-C4'-P energy: -33.734 tors. eta vs tors. theta energy: -54.744 Dist. restrs. and SS energy: -133.200 (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: 115 Temperature: 1.250000 Total energy: -781.461722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.461722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.261722 (E_RNA) where: Base-Base interactions energy: -435.287 where: short stacking energy: -171.325 Base-Backbone interact. energy: -0.474 local terms energy: -212.500516 where: bonds (distance) C4'-P energy: -40.307 bonds (distance) P-C4' energy: -51.733 flat angles C4'-P-C4' energy: -49.747 flat angles P-C4'-P energy: -29.425 tors. eta vs tors. theta energy: -41.289 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: 2 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -789.101300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.101300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.101300 (E_RNA) where: Base-Base interactions energy: -436.092 where: short stacking energy: -186.693 Base-Backbone interact. energy: 0.970 local terms energy: -218.980037 where: bonds (distance) C4'-P energy: -41.776 bonds (distance) P-C4' energy: -47.680 flat angles C4'-P-C4' energy: -44.373 flat angles P-C4'-P energy: -42.777 tors. eta vs tors. theta energy: -42.373 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: 10, replica: 10 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -757.810401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.810401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.210401 (E_RNA) where: Base-Base interactions energy: -407.826 where: short stacking energy: -177.676 Base-Backbone interact. energy: -1.030 local terms energy: -219.354861 where: bonds (distance) C4'-P energy: -53.911 bonds (distance) P-C4' energy: -38.715 flat angles C4'-P-C4' energy: -49.455 flat angles P-C4'-P energy: -33.354 tors. eta vs tors. theta energy: -43.920 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -1105.313419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.313419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.113419 (E_RNA) where: Base-Base interactions energy: -666.531 where: short stacking energy: -271.762 Base-Backbone interact. energy: -0.113 local terms energy: -305.469408 where: bonds (distance) C4'-P energy: -57.573 bonds (distance) P-C4' energy: -65.891 flat angles C4'-P-C4' energy: -61.405 flat angles P-C4'-P energy: -36.946 tors. eta vs tors. theta energy: -83.655 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: 2, replica: 4 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -1076.532581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.532581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.732581 (E_RNA) where: Base-Base interactions energy: -654.212 where: short stacking energy: -274.733 Base-Backbone interact. energy: -3.347 local terms energy: -282.173707 where: bonds (distance) C4'-P energy: -41.755 bonds (distance) P-C4' energy: -56.618 flat angles C4'-P-C4' energy: -63.722 flat angles P-C4'-P energy: -40.480 tors. eta vs tors. theta energy: -79.599 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: 3, replica: 7 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -947.459612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.459612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.659612 (E_RNA) where: Base-Base interactions energy: -530.449 where: short stacking energy: -236.210 Base-Backbone interact. energy: -0.424 local terms energy: -279.786589 where: bonds (distance) C4'-P energy: -53.387 bonds (distance) P-C4' energy: -53.965 flat angles C4'-P-C4' energy: -62.976 flat angles P-C4'-P energy: -36.031 tors. eta vs tors. theta energy: -73.428 Dist. restrs. and SS energy: -136.800 (S_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: 116 Temperature: 1.050000 Total energy: -969.271358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.271358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.071358 (E_RNA) where: Base-Base interactions energy: -563.600 where: short stacking energy: -239.934 Base-Backbone interact. energy: -0.895 local terms energy: -271.576283 where: bonds (distance) C4'-P energy: -47.741 bonds (distance) P-C4' energy: -53.498 flat angles C4'-P-C4' energy: -67.335 flat angles P-C4'-P energy: -33.218 tors. eta vs tors. theta energy: -69.784 Dist. restrs. and SS energy: -133.200 (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: 116 Temperature: 1.100000 Total energy: -901.668746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.668746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.668746 (E_RNA) where: Base-Base interactions energy: -529.369 where: short stacking energy: -219.262 Base-Backbone interact. energy: 2.918 local terms energy: -240.217171 where: bonds (distance) C4'-P energy: -40.599 bonds (distance) P-C4' energy: -60.922 flat angles C4'-P-C4' energy: -50.171 flat angles P-C4'-P energy: -30.766 tors. eta vs tors. theta energy: -57.758 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: 6, replica: 5 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -854.774562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.774562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.974562 (E_RNA) where: Base-Base interactions energy: -483.153 where: short stacking energy: -203.850 Base-Backbone interact. energy: -0.637 local terms energy: -234.184784 where: bonds (distance) C4'-P energy: -26.391 bonds (distance) P-C4' energy: -46.356 flat angles C4'-P-C4' energy: -63.263 flat angles P-C4'-P energy: -39.109 tors. eta vs tors. theta energy: -59.066 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -842.536636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.536636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.536636 (E_RNA) where: Base-Base interactions energy: -467.953 where: short stacking energy: -210.107 Base-Backbone interact. energy: -0.458 local terms energy: -248.125228 where: bonds (distance) C4'-P energy: -48.419 bonds (distance) P-C4' energy: -51.753 flat angles C4'-P-C4' energy: -63.193 flat angles P-C4'-P energy: -27.161 tors. eta vs tors. theta energy: -57.599 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: 8 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -792.123669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.123669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.523669 (E_RNA) where: Base-Base interactions energy: -435.280 where: short stacking energy: -197.486 Base-Backbone interact. energy: -0.789 local terms energy: -226.454291 where: bonds (distance) C4'-P energy: -43.947 bonds (distance) P-C4' energy: -44.826 flat angles C4'-P-C4' energy: -55.923 flat angles P-C4'-P energy: -33.276 tors. eta vs tors. theta energy: -48.481 Dist. restrs. and SS energy: -129.600 (S_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: 116 Temperature: 1.300000 Total energy: -766.641068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.641068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.641068 (E_RNA) where: Base-Base interactions energy: -402.867 where: short stacking energy: -177.824 Base-Backbone interact. energy: -0.856 local terms energy: -227.917156 where: bonds (distance) C4'-P energy: -42.763 bonds (distance) P-C4' energy: -57.995 flat angles C4'-P-C4' energy: -43.616 flat angles P-C4'-P energy: -32.046 tors. eta vs tors. theta energy: -51.497 Dist. restrs. and SS energy: -135.000 (S_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: 116 Temperature: 1.350000 Total energy: -749.855983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.855983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.055983 (E_RNA) where: Base-Base interactions energy: -391.225 where: short stacking energy: -166.160 Base-Backbone interact. energy: -1.735 local terms energy: -220.096680 where: bonds (distance) C4'-P energy: -36.508 bonds (distance) P-C4' energy: -51.645 flat angles C4'-P-C4' energy: -61.484 flat angles P-C4'-P energy: -28.865 tors. eta vs tors. theta energy: -41.594 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: 1, replica: 9 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -1108.473466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.473466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.273466 (E_RNA) where: Base-Base interactions energy: -674.075 where: short stacking energy: -276.797 Base-Backbone interact. energy: -2.338 local terms energy: -298.860079 where: bonds (distance) C4'-P energy: -53.716 bonds (distance) P-C4' energy: -57.132 flat angles C4'-P-C4' energy: -62.801 flat angles P-C4'-P energy: -42.250 tors. eta vs tors. theta energy: -82.961 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: 2, replica: 4 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -1073.825442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.825442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.625442 (E_RNA) where: Base-Base interactions energy: -644.354 where: short stacking energy: -263.714 Base-Backbone interact. energy: 0.025 local terms energy: -296.295679 where: bonds (distance) C4'-P energy: -56.756 bonds (distance) P-C4' energy: -57.840 flat angles C4'-P-C4' energy: -59.555 flat angles P-C4'-P energy: -50.217 tors. eta vs tors. theta energy: -71.928 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: 3, replica: 7 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -965.961042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.961042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.561042 (E_RNA) where: Base-Base interactions energy: -543.755 where: short stacking energy: -245.977 Base-Backbone interact. energy: -1.068 local terms energy: -289.737674 where: bonds (distance) C4'-P energy: -57.773 bonds (distance) P-C4' energy: -55.033 flat angles C4'-P-C4' energy: -64.114 flat angles P-C4'-P energy: -37.764 tors. eta vs tors. theta energy: -75.053 Dist. restrs. and SS energy: -131.400 (S_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: 117 Temperature: 1.050000 Total energy: -971.011300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.011300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.011300 (E_RNA) where: Base-Base interactions energy: -564.856 where: short stacking energy: -217.244 Base-Backbone interact. energy: -3.736 local terms energy: -267.419677 where: bonds (distance) C4'-P energy: -50.410 bonds (distance) P-C4' energy: -57.662 flat angles C4'-P-C4' energy: -58.237 flat angles P-C4'-P energy: -32.812 tors. eta vs tors. theta energy: -68.299 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: 5, replica: 1 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -909.853513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.853513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.453513 (E_RNA) where: Base-Base interactions energy: -509.807 where: short stacking energy: -218.531 Base-Backbone interact. energy: -2.509 local terms energy: -266.137095 where: bonds (distance) C4'-P energy: -59.494 bonds (distance) P-C4' energy: -54.967 flat angles C4'-P-C4' energy: -48.658 flat angles P-C4'-P energy: -43.692 tors. eta vs tors. theta energy: -59.327 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: 6, replica: 5 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -866.037268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.037268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.037268 (E_RNA) where: Base-Base interactions energy: -468.075 where: short stacking energy: -213.036 Base-Backbone interact. energy: 0.186 local terms energy: -263.148113 where: bonds (distance) C4'-P energy: -52.753 bonds (distance) P-C4' energy: -50.896 flat angles C4'-P-C4' energy: -62.538 flat angles P-C4'-P energy: -36.812 tors. eta vs tors. theta energy: -60.149 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: 7, replica: 3 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -841.095519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.095519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.295519 (E_RNA) where: Base-Base interactions energy: -465.424 where: short stacking energy: -195.778 Base-Backbone interact. energy: -0.882 local terms energy: -246.990129 where: bonds (distance) C4'-P energy: -57.715 bonds (distance) P-C4' energy: -55.313 flat angles C4'-P-C4' energy: -51.548 flat angles P-C4'-P energy: -37.913 tors. eta vs tors. theta energy: -44.502 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: 8, replica: 8 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -806.423745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.423745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.623745 (E_RNA) where: Base-Base interactions energy: -447.084 where: short stacking energy: -203.515 Base-Backbone interact. energy: -0.114 local terms energy: -222.425568 where: bonds (distance) C4'-P energy: -43.255 bonds (distance) P-C4' energy: -45.360 flat angles C4'-P-C4' energy: -48.993 flat angles P-C4'-P energy: -32.003 tors. eta vs tors. theta energy: -52.815 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: 9, replica: 10 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -769.369619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.369619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.369619 (E_RNA) where: Base-Base interactions energy: -421.567 where: short stacking energy: -190.975 Base-Backbone interact. energy: -0.412 local terms energy: -221.391116 where: bonds (distance) C4'-P energy: -42.314 bonds (distance) P-C4' energy: -47.707 flat angles C4'-P-C4' energy: -53.420 flat angles P-C4'-P energy: -29.587 tors. eta vs tors. theta energy: -48.363 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: 2 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -738.286581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.286581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.486581 (E_RNA) where: Base-Base interactions energy: -403.181 where: short stacking energy: -165.301 Base-Backbone interact. energy: 2.388 local terms energy: -200.693522 where: bonds (distance) C4'-P energy: -36.444 bonds (distance) P-C4' energy: -44.115 flat angles C4'-P-C4' energy: -47.295 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: -50.369 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: 1, replica: 4 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -1080.913056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.913056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.713056 (E_RNA) where: Base-Base interactions energy: -650.487 where: short stacking energy: -261.446 Base-Backbone interact. energy: -0.452 local terms energy: -296.773799 where: bonds (distance) C4'-P energy: -64.260 bonds (distance) P-C4' energy: -55.781 flat angles C4'-P-C4' energy: -56.965 flat angles P-C4'-P energy: -45.253 tors. eta vs tors. theta energy: -74.515 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: 2, replica: 9 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -1072.574264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.574264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.774264 (E_RNA) where: Base-Base interactions energy: -649.961 where: short stacking energy: -259.165 Base-Backbone interact. energy: -1.084 local terms energy: -284.729285 where: bonds (distance) C4'-P energy: -40.539 bonds (distance) P-C4' energy: -56.493 flat angles C4'-P-C4' energy: -57.676 flat angles P-C4'-P energy: -47.785 tors. eta vs tors. theta energy: -82.236 Dist. restrs. and SS energy: -136.800 (S_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: 118 Temperature: 1.000000 Total energy: -980.590919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.590919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.590919 (E_RNA) where: Base-Base interactions energy: -552.920 where: short stacking energy: -239.396 Base-Backbone interact. energy: -0.358 local terms energy: -292.312850 where: bonds (distance) C4'-P energy: -53.125 bonds (distance) P-C4' energy: -59.882 flat angles C4'-P-C4' energy: -62.703 flat angles P-C4'-P energy: -43.345 tors. eta vs tors. theta energy: -73.258 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: 6 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -976.406782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.406782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.606782 (E_RNA) where: Base-Base interactions energy: -570.515 where: short stacking energy: -240.545 Base-Backbone interact. energy: -0.843 local terms energy: -268.248972 where: bonds (distance) C4'-P energy: -54.728 bonds (distance) P-C4' energy: -58.537 flat angles C4'-P-C4' energy: -59.706 flat angles P-C4'-P energy: -31.192 tors. eta vs tors. theta energy: -64.086 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: 5, replica: 5 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -892.166944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.166944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.166944 (E_RNA) where: Base-Base interactions energy: -505.410 where: short stacking energy: -235.174 Base-Backbone interact. energy: 2.769 local terms energy: -254.525996 where: bonds (distance) C4'-P energy: -45.846 bonds (distance) P-C4' energy: -49.441 flat angles C4'-P-C4' energy: -53.457 flat angles P-C4'-P energy: -39.052 tors. eta vs tors. theta energy: -66.729 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: 118 Temperature: 1.150000 Total energy: -884.653174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.653174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.453174 (E_RNA) where: Base-Base interactions energy: -499.046 where: short stacking energy: -217.425 Base-Backbone interact. energy: -1.091 local terms energy: -251.315711 where: bonds (distance) C4'-P energy: -41.511 bonds (distance) P-C4' energy: -54.111 flat angles C4'-P-C4' energy: -62.894 flat angles P-C4'-P energy: -38.812 tors. eta vs tors. theta energy: -53.988 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: 7, replica: 3 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -829.744514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.744514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.544514 (E_RNA) where: Base-Base interactions energy: -478.057 where: short stacking energy: -198.771 Base-Backbone interact. energy: -1.675 local terms energy: -216.812374 where: bonds (distance) C4'-P energy: -36.812 bonds (distance) P-C4' energy: -40.562 flat angles C4'-P-C4' energy: -47.243 flat angles P-C4'-P energy: -35.258 tors. eta vs tors. theta energy: -56.938 Dist. restrs. and SS energy: -133.200 (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: 118 Temperature: 1.250000 Total energy: -772.014561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.014561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.214561 (E_RNA) where: Base-Base interactions energy: -411.861 where: short stacking energy: -173.318 Base-Backbone interact. energy: -0.710 local terms energy: -222.643539 where: bonds (distance) C4'-P energy: -35.395 bonds (distance) P-C4' energy: -52.971 flat angles C4'-P-C4' energy: -59.865 flat angles P-C4'-P energy: -24.604 tors. eta vs tors. theta energy: -49.808 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: 9, replica: 10 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -759.963626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.963626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.563626 (E_RNA) where: Base-Base interactions energy: -405.894 where: short stacking energy: -180.330 Base-Backbone interact. energy: 0.509 local terms energy: -223.178233 where: bonds (distance) C4'-P energy: -46.393 bonds (distance) P-C4' energy: -39.437 flat angles C4'-P-C4' energy: -57.111 flat angles P-C4'-P energy: -33.297 tors. eta vs tors. theta energy: -46.941 Dist. restrs. and SS energy: -131.400 (S_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: 118 Temperature: 1.350000 Total energy: -718.963808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.963808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.363808 (E_RNA) where: Base-Base interactions energy: -385.443 where: short stacking energy: -171.404 Base-Backbone interact. energy: -0.774 local terms energy: -203.146625 where: bonds (distance) C4'-P energy: -42.879 bonds (distance) P-C4' energy: -40.447 flat angles C4'-P-C4' energy: -42.981 flat angles P-C4'-P energy: -28.190 tors. eta vs tors. theta energy: -48.650 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -1089.536512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.536512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.136512 (E_RNA) where: Base-Base interactions energy: -656.452 where: short stacking energy: -264.232 Base-Backbone interact. energy: -1.191 local terms energy: -300.493285 where: bonds (distance) C4'-P energy: -60.171 bonds (distance) P-C4' energy: -57.179 flat angles C4'-P-C4' energy: -62.638 flat angles P-C4'-P energy: -41.490 tors. eta vs tors. theta energy: -79.016 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: 2, replica: 9 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -1078.957434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.957434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.757434 (E_RNA) where: Base-Base interactions energy: -648.036 where: short stacking energy: -276.153 Base-Backbone interact. energy: 0.148 local terms energy: -297.869368 where: bonds (distance) C4'-P energy: -55.182 bonds (distance) P-C4' energy: -54.659 flat angles C4'-P-C4' energy: -62.160 flat angles P-C4'-P energy: -46.197 tors. eta vs tors. theta energy: -79.672 Dist. restrs. and SS energy: -133.200 (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: 119 Temperature: 1.000000 Total energy: -948.958483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.958483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.158483 (E_RNA) where: Base-Base interactions energy: -520.962 where: short stacking energy: -266.772 Base-Backbone interact. energy: -0.212 local terms energy: -290.984921 where: bonds (distance) C4'-P energy: -49.494 bonds (distance) P-C4' energy: -59.439 flat angles C4'-P-C4' energy: -62.686 flat angles P-C4'-P energy: -37.574 tors. eta vs tors. theta energy: -81.792 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: 6 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -972.323990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.323990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.323990 (E_RNA) where: Base-Base interactions energy: -558.562 where: short stacking energy: -246.744 Base-Backbone interact. energy: -1.283 local terms energy: -277.479431 where: bonds (distance) C4'-P energy: -50.663 bonds (distance) P-C4' energy: -56.481 flat angles C4'-P-C4' energy: -61.676 flat angles P-C4'-P energy: -37.306 tors. eta vs tors. theta energy: -71.353 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: 5, replica: 5 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -907.254972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.254972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.054972 (E_RNA) where: Base-Base interactions energy: -497.968 where: short stacking energy: -218.823 Base-Backbone interact. energy: -0.619 local terms energy: -275.468017 where: bonds (distance) C4'-P energy: -43.626 bonds (distance) P-C4' energy: -61.410 flat angles C4'-P-C4' energy: -60.183 flat angles P-C4'-P energy: -39.698 tors. eta vs tors. theta energy: -70.551 Dist. restrs. and SS energy: -133.200 (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: 119 Temperature: 1.150000 Total energy: -875.385290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.385290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.985290 (E_RNA) where: Base-Base interactions energy: -485.114 where: short stacking energy: -198.306 Base-Backbone interact. energy: 0.360 local terms energy: -259.231188 where: bonds (distance) C4'-P energy: -59.859 bonds (distance) P-C4' energy: -48.345 flat angles C4'-P-C4' energy: -55.251 flat angles P-C4'-P energy: -38.433 tors. eta vs tors. theta energy: -57.343 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -863.106166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.106166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.706166 (E_RNA) where: Base-Base interactions energy: -503.655 where: short stacking energy: -217.959 Base-Backbone interact. energy: -1.581 local terms energy: -226.470128 where: bonds (distance) C4'-P energy: -34.586 bonds (distance) P-C4' energy: -59.130 flat angles C4'-P-C4' energy: -46.464 flat angles P-C4'-P energy: -27.712 tors. eta vs tors. theta energy: -58.578 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -790.221126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.221126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.821126 (E_RNA) where: Base-Base interactions energy: -429.878 where: short stacking energy: -176.393 Base-Backbone interact. energy: 1.538 local terms energy: -230.481457 where: bonds (distance) C4'-P energy: -47.861 bonds (distance) P-C4' energy: -56.037 flat angles C4'-P-C4' energy: -52.840 flat angles P-C4'-P energy: -22.884 tors. eta vs tors. theta energy: -50.860 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: 9, replica: 8 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -756.875599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.875599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.875599 (E_RNA) where: Base-Base interactions energy: -394.259 where: short stacking energy: -159.610 Base-Backbone interact. energy: -0.581 local terms energy: -227.035822 where: bonds (distance) C4'-P energy: -46.270 bonds (distance) P-C4' energy: -55.593 flat angles C4'-P-C4' energy: -48.611 flat angles P-C4'-P energy: -34.383 tors. eta vs tors. theta energy: -42.179 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: 10, replica: 2 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -717.023105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.023105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.423105 (E_RNA) where: Base-Base interactions energy: -384.406 where: short stacking energy: -168.824 Base-Backbone interact. energy: -0.922 local terms energy: -202.096017 where: bonds (distance) C4'-P energy: -46.725 bonds (distance) P-C4' energy: -48.631 flat angles C4'-P-C4' energy: -34.117 flat angles P-C4'-P energy: -29.938 tors. eta vs tors. theta energy: -42.686 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -1098.728466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.728466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.728466 (E_RNA) where: Base-Base interactions energy: -669.905 where: short stacking energy: -278.918 Base-Backbone interact. energy: 0.627 local terms energy: -294.450640 where: bonds (distance) C4'-P energy: -53.128 bonds (distance) P-C4' energy: -65.632 flat angles C4'-P-C4' energy: -60.180 flat angles P-C4'-P energy: -40.471 tors. eta vs tors. theta energy: -75.039 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: 2, replica: 9 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -1074.666280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.666280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.666280 (E_RNA) where: Base-Base interactions energy: -644.663 where: short stacking energy: -281.917 Base-Backbone interact. energy: -0.014 local terms energy: -294.989127 where: bonds (distance) C4'-P energy: -54.283 bonds (distance) P-C4' energy: -58.891 flat angles C4'-P-C4' energy: -63.629 flat angles P-C4'-P energy: -36.359 tors. eta vs tors. theta energy: -81.828 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: 3, replica: 6 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -980.255769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.255769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.255769 (E_RNA) where: Base-Base interactions energy: -558.903 where: short stacking energy: -235.172 Base-Backbone interact. energy: -0.612 local terms energy: -285.740857 where: bonds (distance) C4'-P energy: -52.007 bonds (distance) P-C4' energy: -67.616 flat angles C4'-P-C4' energy: -54.378 flat angles P-C4'-P energy: -42.296 tors. eta vs tors. theta energy: -69.444 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: 7 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -934.660243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.660243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.660243 (E_RNA) where: Base-Base interactions energy: -512.484 where: short stacking energy: -243.016 Base-Backbone interact. energy: -0.901 local terms energy: -286.275317 where: bonds (distance) C4'-P energy: -49.486 bonds (distance) P-C4' energy: -54.975 flat angles C4'-P-C4' energy: -58.318 flat angles P-C4'-P energy: -43.672 tors. eta vs tors. theta energy: -79.824 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -880.346537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.346537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.346537 (E_RNA) where: Base-Base interactions energy: -484.382 where: short stacking energy: -202.309 Base-Backbone interact. energy: -0.005 local terms energy: -260.959843 where: bonds (distance) C4'-P energy: -51.518 bonds (distance) P-C4' energy: -59.003 flat angles C4'-P-C4' energy: -66.485 flat angles P-C4'-P energy: -28.276 tors. eta vs tors. theta energy: -55.679 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -910.779673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.779673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.779673 (E_RNA) where: Base-Base interactions energy: -513.880 where: short stacking energy: -215.599 Base-Backbone interact. energy: 0.618 local terms energy: -262.517714 where: bonds (distance) C4'-P energy: -56.894 bonds (distance) P-C4' energy: -50.354 flat angles C4'-P-C4' energy: -56.948 flat angles P-C4'-P energy: -35.093 tors. eta vs tors. theta energy: -63.229 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: 7, replica: 3 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -864.412524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.412524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.412524 (E_RNA) where: Base-Base interactions energy: -483.993 where: short stacking energy: -207.872 Base-Backbone interact. energy: -1.760 local terms energy: -243.659767 where: bonds (distance) C4'-P energy: -46.748 bonds (distance) P-C4' energy: -52.365 flat angles C4'-P-C4' energy: -52.393 flat angles P-C4'-P energy: -33.491 tors. eta vs tors. theta energy: -58.663 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: 8, replica: 10 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -797.857829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.857829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.657829 (E_RNA) where: Base-Base interactions energy: -440.385 where: short stacking energy: -196.829 Base-Backbone interact. energy: -0.836 local terms energy: -223.437037 where: bonds (distance) C4'-P energy: -39.716 bonds (distance) P-C4' energy: -48.578 flat angles C4'-P-C4' energy: -50.999 flat angles P-C4'-P energy: -32.921 tors. eta vs tors. theta energy: -51.223 Dist. restrs. and SS energy: -133.200 (S_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: 120 Temperature: 1.300000 Total energy: -734.432903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.432903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.232903 (E_RNA) where: Base-Base interactions energy: -396.699 where: short stacking energy: -170.672 Base-Backbone interact. energy: -0.686 local terms energy: -203.848069 where: bonds (distance) C4'-P energy: -38.058 bonds (distance) P-C4' energy: -38.577 flat angles C4'-P-C4' energy: -45.868 flat angles P-C4'-P energy: -39.586 tors. eta vs tors. theta energy: -41.760 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: 10, replica: 8 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -736.080047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.080047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.080047 (E_RNA) where: Base-Base interactions energy: -405.289 where: short stacking energy: -173.462 Base-Backbone interact. energy: -0.562 local terms energy: -195.228830 where: bonds (distance) C4'-P energy: -33.841 bonds (distance) P-C4' energy: -42.444 flat angles C4'-P-C4' energy: -38.898 flat angles P-C4'-P energy: -37.147 tors. eta vs tors. theta energy: -42.898 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: 1, replica: 4 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -1076.978614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.978614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.178614 (E_RNA) where: Base-Base interactions energy: -660.460 where: short stacking energy: -253.410 Base-Backbone interact. energy: 1.902 local terms energy: -281.620460 where: bonds (distance) C4'-P energy: -56.072 bonds (distance) P-C4' energy: -52.877 flat angles C4'-P-C4' energy: -62.527 flat angles P-C4'-P energy: -41.254 tors. eta vs tors. theta energy: -68.890 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: 2, replica: 9 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -1101.872437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.872437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.072437 (E_RNA) where: Base-Base interactions energy: -656.530 where: short stacking energy: -261.222 Base-Backbone interact. energy: -1.272 local terms energy: -307.270008 where: bonds (distance) C4'-P energy: -52.360 bonds (distance) P-C4' energy: -67.112 flat angles C4'-P-C4' energy: -67.968 flat angles P-C4'-P energy: -44.241 tors. eta vs tors. theta energy: -75.588 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -979.175856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.175856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.175856 (E_RNA) where: Base-Base interactions energy: -564.576 where: short stacking energy: -255.749 Base-Backbone interact. energy: -1.579 local terms energy: -278.021277 where: bonds (distance) C4'-P energy: -44.818 bonds (distance) P-C4' energy: -58.015 flat angles C4'-P-C4' energy: -57.080 flat angles P-C4'-P energy: -43.152 tors. eta vs tors. theta energy: -74.957 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: 4, replica: 7 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -958.575071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.575071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.775071 (E_RNA) where: Base-Base interactions energy: -541.530 where: short stacking energy: -237.646 Base-Backbone interact. energy: -0.292 local terms energy: -279.952789 where: bonds (distance) C4'-P energy: -55.806 bonds (distance) P-C4' energy: -56.442 flat angles C4'-P-C4' energy: -55.111 flat angles P-C4'-P energy: -43.254 tors. eta vs tors. theta energy: -69.341 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -871.418388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.418388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.418388 (E_RNA) where: Base-Base interactions energy: -490.002 where: short stacking energy: -219.207 Base-Backbone interact. energy: -1.205 local terms energy: -245.211969 where: bonds (distance) C4'-P energy: -41.841 bonds (distance) P-C4' energy: -47.870 flat angles C4'-P-C4' energy: -55.694 flat angles P-C4'-P energy: -36.615 tors. eta vs tors. theta energy: -63.192 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -896.251361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.251361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.451361 (E_RNA) where: Base-Base interactions energy: -504.251 where: short stacking energy: -210.290 Base-Backbone interact. energy: -1.875 local terms energy: -253.325630 where: bonds (distance) C4'-P energy: -42.002 bonds (distance) P-C4' energy: -57.209 flat angles C4'-P-C4' energy: -53.379 flat angles P-C4'-P energy: -37.267 tors. eta vs tors. theta energy: -63.468 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: 7, replica: 3 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -855.271178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.271178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.271178 (E_RNA) where: Base-Base interactions energy: -480.273 where: short stacking energy: -207.636 Base-Backbone interact. energy: -0.985 local terms energy: -239.012759 where: bonds (distance) C4'-P energy: -44.362 bonds (distance) P-C4' energy: -59.540 flat angles C4'-P-C4' energy: -53.585 flat angles P-C4'-P energy: -26.513 tors. eta vs tors. theta energy: -55.013 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: 2 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -777.254621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.254621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.654621 (E_RNA) where: Base-Base interactions energy: -423.460 where: short stacking energy: -196.242 Base-Backbone interact. energy: 1.988 local terms energy: -226.183208 where: bonds (distance) C4'-P energy: -46.734 bonds (distance) P-C4' energy: -45.385 flat angles C4'-P-C4' energy: -45.806 flat angles P-C4'-P energy: -32.998 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: 9, replica: 10 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -775.416704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.416704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.016704 (E_RNA) where: Base-Base interactions energy: -409.410 where: short stacking energy: -177.943 Base-Backbone interact. energy: -0.647 local terms energy: -233.959505 where: bonds (distance) C4'-P energy: -50.316 bonds (distance) P-C4' energy: -43.672 flat angles C4'-P-C4' energy: -57.311 flat angles P-C4'-P energy: -28.939 tors. eta vs tors. theta energy: -53.721 Dist. restrs. and SS energy: -131.400 (S_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: 121 Temperature: 1.350000 Total energy: -755.332265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.332265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.332265 (E_RNA) where: Base-Base interactions energy: -400.020 where: short stacking energy: -175.632 Base-Backbone interact. energy: -1.850 local terms energy: -218.462481 where: bonds (distance) C4'-P energy: -43.357 bonds (distance) P-C4' energy: -45.761 flat angles C4'-P-C4' energy: -45.454 flat angles P-C4'-P energy: -35.869 tors. eta vs tors. theta energy: -48.021 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: 1, replica: 9 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -1092.315565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.315565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.115565 (E_RNA) where: Base-Base interactions energy: -673.814 where: short stacking energy: -274.802 Base-Backbone interact. energy: -0.940 local terms energy: -284.362343 where: bonds (distance) C4'-P energy: -56.136 bonds (distance) P-C4' energy: -54.199 flat angles C4'-P-C4' energy: -53.827 flat angles P-C4'-P energy: -39.666 tors. eta vs tors. theta energy: -80.534 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: 2, replica: 4 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -1081.666126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.666126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.066126 (E_RNA) where: Base-Base interactions energy: -653.516 where: short stacking energy: -265.652 Base-Backbone interact. energy: -1.931 local terms energy: -296.619276 where: bonds (distance) C4'-P energy: -50.464 bonds (distance) P-C4' energy: -61.958 flat angles C4'-P-C4' energy: -59.209 flat angles P-C4'-P energy: -44.995 tors. eta vs tors. theta energy: -79.993 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -975.901415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.901415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.901415 (E_RNA) where: Base-Base interactions energy: -552.211 where: short stacking energy: -236.983 Base-Backbone interact. energy: -1.169 local terms energy: -287.521616 where: bonds (distance) C4'-P energy: -51.043 bonds (distance) P-C4' energy: -59.325 flat angles C4'-P-C4' energy: -61.734 flat angles P-C4'-P energy: -44.436 tors. eta vs tors. theta energy: -70.984 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: 4, replica: 7 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -950.889899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.889899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.889899 (E_RNA) where: Base-Base interactions energy: -540.684 where: short stacking energy: -247.526 Base-Backbone interact. energy: -0.217 local terms energy: -274.989050 where: bonds (distance) C4'-P energy: -58.806 bonds (distance) P-C4' energy: -51.101 flat angles C4'-P-C4' energy: -59.149 flat angles P-C4'-P energy: -32.543 tors. eta vs tors. theta energy: -73.391 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: 5, replica: 1 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -921.663457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.663457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.263457 (E_RNA) where: Base-Base interactions energy: -544.297 where: short stacking energy: -236.645 Base-Backbone interact. energy: 1.559 local terms energy: -247.525840 where: bonds (distance) C4'-P energy: -40.370 bonds (distance) P-C4' energy: -45.317 flat angles C4'-P-C4' energy: -56.386 flat angles P-C4'-P energy: -35.728 tors. eta vs tors. theta energy: -69.725 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -860.983464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.983464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.983464 (E_RNA) where: Base-Base interactions energy: -470.936 where: short stacking energy: -216.583 Base-Backbone interact. energy: -0.369 local terms energy: -254.678681 where: bonds (distance) C4'-P energy: -33.520 bonds (distance) P-C4' energy: -58.559 flat angles C4'-P-C4' energy: -56.840 flat angles P-C4'-P energy: -42.927 tors. eta vs tors. theta energy: -62.832 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: 7, replica: 3 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -846.823419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.823419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.823419 (E_RNA) where: Base-Base interactions energy: -488.775 where: short stacking energy: -181.906 Base-Backbone interact. energy: -3.538 local terms energy: -219.510058 where: bonds (distance) C4'-P energy: -43.121 bonds (distance) P-C4' energy: -37.191 flat angles C4'-P-C4' energy: -49.115 flat angles P-C4'-P energy: -37.595 tors. eta vs tors. theta energy: -52.488 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: 8, replica: 2 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -786.551543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.551543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.751543 (E_RNA) where: Base-Base interactions energy: -416.527 where: short stacking energy: -185.280 Base-Backbone interact. energy: 0.831 local terms energy: -234.055350 where: bonds (distance) C4'-P energy: -46.175 bonds (distance) P-C4' energy: -38.642 flat angles C4'-P-C4' energy: -52.595 flat angles P-C4'-P energy: -39.396 tors. eta vs tors. theta energy: -57.248 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: 9, replica: 8 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -772.578979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.578979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.178979 (E_RNA) where: Base-Base interactions energy: -414.406 where: short stacking energy: -181.803 Base-Backbone interact. energy: -0.298 local terms energy: -226.475352 where: bonds (distance) C4'-P energy: -45.128 bonds (distance) P-C4' energy: -44.214 flat angles C4'-P-C4' energy: -46.305 flat angles P-C4'-P energy: -37.979 tors. eta vs tors. theta energy: -52.849 Dist. restrs. and SS energy: -131.400 (S_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: 122 Temperature: 1.350000 Total energy: -749.708877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.708877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.308877 (E_RNA) where: Base-Base interactions energy: -380.406 where: short stacking energy: -161.005 Base-Backbone interact. energy: -2.040 local terms energy: -235.863167 where: bonds (distance) C4'-P energy: -47.227 bonds (distance) P-C4' energy: -48.175 flat angles C4'-P-C4' energy: -55.240 flat angles P-C4'-P energy: -43.249 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: 9 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -1103.736447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.736447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.736447 (E_RNA) where: Base-Base interactions energy: -672.161 where: short stacking energy: -271.183 Base-Backbone interact. energy: -0.709 local terms energy: -295.866386 where: bonds (distance) C4'-P energy: -50.582 bonds (distance) P-C4' energy: -56.982 flat angles C4'-P-C4' energy: -66.952 flat angles P-C4'-P energy: -38.362 tors. eta vs tors. theta energy: -82.987 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: 2, replica: 4 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -1072.823608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.823608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.823608 (E_RNA) where: Base-Base interactions energy: -642.379 where: short stacking energy: -243.975 Base-Backbone interact. energy: -2.907 local terms energy: -292.537653 where: bonds (distance) C4'-P energy: -56.194 bonds (distance) P-C4' energy: -65.098 flat angles C4'-P-C4' energy: -57.272 flat angles P-C4'-P energy: -35.891 tors. eta vs tors. theta energy: -78.082 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: 3, replica: 6 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -976.231436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.231436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.431436 (E_RNA) where: Base-Base interactions energy: -550.636 where: short stacking energy: -250.397 Base-Backbone interact. energy: -0.130 local terms energy: -288.665780 where: bonds (distance) C4'-P energy: -54.852 bonds (distance) P-C4' energy: -58.454 flat angles C4'-P-C4' energy: -60.025 flat angles P-C4'-P energy: -41.946 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: 4, replica: 1 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -944.966850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.966850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.966850 (E_RNA) where: Base-Base interactions energy: -548.796 where: short stacking energy: -237.512 Base-Backbone interact. energy: 0.220 local terms energy: -261.391253 where: bonds (distance) C4'-P energy: -44.375 bonds (distance) P-C4' energy: -56.469 flat angles C4'-P-C4' energy: -54.914 flat angles P-C4'-P energy: -36.180 tors. eta vs tors. theta energy: -69.453 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: 5, replica: 7 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -910.416192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.416192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.616192 (E_RNA) where: Base-Base interactions energy: -500.774 where: short stacking energy: -216.657 Base-Backbone interact. energy: -0.739 local terms energy: -272.102748 where: bonds (distance) C4'-P energy: -51.055 bonds (distance) P-C4' energy: -47.709 flat angles C4'-P-C4' energy: -58.460 flat angles P-C4'-P energy: -40.537 tors. eta vs tors. theta energy: -74.343 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: 6, replica: 3 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -867.221159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.221159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.221159 (E_RNA) where: Base-Base interactions energy: -499.702 where: short stacking energy: -208.118 Base-Backbone interact. energy: -0.646 local terms energy: -231.873261 where: bonds (distance) C4'-P energy: -39.104 bonds (distance) P-C4' energy: -44.938 flat angles C4'-P-C4' energy: -57.315 flat angles P-C4'-P energy: -40.221 tors. eta vs tors. theta energy: -50.295 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: 5 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -829.464680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.464680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.264680 (E_RNA) where: Base-Base interactions energy: -463.398 where: short stacking energy: -191.727 Base-Backbone interact. energy: 0.207 local terms energy: -233.073535 where: bonds (distance) C4'-P energy: -37.647 bonds (distance) P-C4' energy: -57.135 flat angles C4'-P-C4' energy: -54.451 flat angles P-C4'-P energy: -34.803 tors. eta vs tors. theta energy: -49.039 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: 8, replica: 8 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -804.614941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.614941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.614941 (E_RNA) where: Base-Base interactions energy: -433.818 where: short stacking energy: -185.222 Base-Backbone interact. energy: -1.189 local terms energy: -234.608126 where: bonds (distance) C4'-P energy: -51.567 bonds (distance) P-C4' energy: -43.654 flat angles C4'-P-C4' energy: -53.647 flat angles P-C4'-P energy: -33.529 tors. eta vs tors. theta energy: -52.210 Dist. restrs. and SS energy: -135.000 (S_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: 123 Temperature: 1.300000 Total energy: -746.514745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.514745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.314745 (E_RNA) where: Base-Base interactions energy: -386.107 where: short stacking energy: -168.721 Base-Backbone interact. energy: -0.584 local terms energy: -226.624088 where: bonds (distance) C4'-P energy: -44.794 bonds (distance) P-C4' energy: -56.682 flat angles C4'-P-C4' energy: -51.745 flat angles P-C4'-P energy: -28.561 tors. eta vs tors. theta energy: -44.842 Dist. restrs. and SS energy: -133.200 (S_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: 123 Temperature: 1.350000 Total energy: -749.482029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.482029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.682029 (E_RNA) where: Base-Base interactions energy: -415.812 where: short stacking energy: -161.833 Base-Backbone interact. energy: -1.017 local terms energy: -195.852572 where: bonds (distance) C4'-P energy: -49.754 bonds (distance) P-C4' energy: -29.377 flat angles C4'-P-C4' energy: -32.988 flat angles P-C4'-P energy: -36.170 tors. eta vs tors. theta energy: -47.563 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: 1, replica: 9 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -1113.673395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.673395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.873395 (E_RNA) where: Base-Base interactions energy: -694.785 where: short stacking energy: -275.084 Base-Backbone interact. energy: -0.374 local terms energy: -281.714749 where: bonds (distance) C4'-P energy: -52.976 bonds (distance) P-C4' energy: -54.958 flat angles C4'-P-C4' energy: -59.325 flat angles P-C4'-P energy: -39.207 tors. eta vs tors. theta energy: -75.249 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: 2, replica: 4 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -1070.039355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.039355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.239356 (E_RNA) where: Base-Base interactions energy: -653.798 where: short stacking energy: -269.937 Base-Backbone interact. energy: -0.078 local terms energy: -279.362769 where: bonds (distance) C4'-P energy: -55.077 bonds (distance) P-C4' energy: -55.935 flat angles C4'-P-C4' energy: -54.476 flat angles P-C4'-P energy: -41.412 tors. eta vs tors. theta energy: -72.463 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: 3, replica: 6 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -967.522373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.522373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.922373 (E_RNA) where: Base-Base interactions energy: -557.887 where: short stacking energy: -233.072 Base-Backbone interact. energy: -0.246 local terms energy: -279.789206 where: bonds (distance) C4'-P energy: -55.154 bonds (distance) P-C4' energy: -60.294 flat angles C4'-P-C4' energy: -54.249 flat angles P-C4'-P energy: -38.100 tors. eta vs tors. theta energy: -71.993 Dist. restrs. and SS energy: -129.600 (S_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: 124 Temperature: 1.050000 Total energy: -957.051118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.051118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.051118 (E_RNA) where: Base-Base interactions energy: -542.714 where: short stacking energy: -228.266 Base-Backbone interact. energy: -0.833 local terms energy: -278.503714 where: bonds (distance) C4'-P energy: -54.008 bonds (distance) P-C4' energy: -63.534 flat angles C4'-P-C4' energy: -47.804 flat angles P-C4'-P energy: -41.719 tors. eta vs tors. theta energy: -71.439 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -872.524249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.524249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.724249 (E_RNA) where: Base-Base interactions energy: -491.351 where: short stacking energy: -217.409 Base-Backbone interact. energy: -1.384 local terms energy: -242.988629 where: bonds (distance) C4'-P energy: -51.981 bonds (distance) P-C4' energy: -49.576 flat angles C4'-P-C4' energy: -47.454 flat angles P-C4'-P energy: -41.160 tors. eta vs tors. theta energy: -52.818 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: 6, replica: 7 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -889.652044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.652044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.652044 (E_RNA) where: Base-Base interactions energy: -474.991 where: short stacking energy: -193.855 Base-Backbone interact. energy: -0.726 local terms energy: -278.935240 where: bonds (distance) C4'-P energy: -47.924 bonds (distance) P-C4' energy: -66.640 flat angles C4'-P-C4' energy: -59.517 flat angles P-C4'-P energy: -40.973 tors. eta vs tors. theta energy: -63.880 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: 7, replica: 5 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -830.134927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.134927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.134927 (E_RNA) where: Base-Base interactions energy: -452.389 where: short stacking energy: -181.852 Base-Backbone interact. energy: 0.060 local terms energy: -242.805785 where: bonds (distance) C4'-P energy: -57.614 bonds (distance) P-C4' energy: -52.920 flat angles C4'-P-C4' energy: -44.249 flat angles P-C4'-P energy: -29.790 tors. eta vs tors. theta energy: -58.231 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: 124 Temperature: 1.250000 Total energy: -812.652287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.652287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.252287 (E_RNA) where: Base-Base interactions energy: -452.553 where: short stacking energy: -188.906 Base-Backbone interact. energy: -1.384 local terms energy: -227.315712 where: bonds (distance) C4'-P energy: -41.199 bonds (distance) P-C4' energy: -47.116 flat angles C4'-P-C4' energy: -54.801 flat angles P-C4'-P energy: -30.642 tors. eta vs tors. theta energy: -53.557 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: 9, replica: 2 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -732.201408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.201408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.201408 (E_RNA) where: Base-Base interactions energy: -393.636 where: short stacking energy: -177.306 Base-Backbone interact. energy: 3.661 local terms energy: -207.227000 where: bonds (distance) C4'-P energy: -35.674 bonds (distance) P-C4' energy: -49.205 flat angles C4'-P-C4' energy: -50.238 flat angles P-C4'-P energy: -32.322 tors. eta vs tors. theta energy: -39.787 Dist. restrs. and SS energy: -135.000 (S_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: 124 Temperature: 1.350000 Total energy: -733.270981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.270981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.870981 (E_RNA) where: Base-Base interactions energy: -399.208 where: short stacking energy: -169.977 Base-Backbone interact. energy: -0.600 local terms energy: -202.062390 where: bonds (distance) C4'-P energy: -37.370 bonds (distance) P-C4' energy: -50.102 flat angles C4'-P-C4' energy: -44.697 flat angles P-C4'-P energy: -30.169 tors. eta vs tors. theta energy: -39.724 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -1095.967145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.967145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.967145 (E_RNA) where: Base-Base interactions energy: -659.221 where: short stacking energy: -264.106 Base-Backbone interact. energy: -2.126 local terms energy: -299.619673 where: bonds (distance) C4'-P energy: -51.313 bonds (distance) P-C4' energy: -53.275 flat angles C4'-P-C4' energy: -68.506 flat angles P-C4'-P energy: -48.945 tors. eta vs tors. theta energy: -77.581 Dist. restrs. and SS energy: -135.000 (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: 125 Temperature: 0.950000 Total energy: -1072.646421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.646421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.846421 (E_RNA) where: Base-Base interactions energy: -642.193 where: short stacking energy: -247.023 Base-Backbone interact. energy: 0.978 local terms energy: -294.632311 where: bonds (distance) C4'-P energy: -56.068 bonds (distance) P-C4' energy: -59.666 flat angles C4'-P-C4' energy: -66.089 flat angles P-C4'-P energy: -39.516 tors. eta vs tors. theta energy: -73.293 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: 6 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -980.775058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.775058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.375058 (E_RNA) where: Base-Base interactions energy: -576.391 where: short stacking energy: -242.414 Base-Backbone interact. energy: -1.811 local terms energy: -271.172609 where: bonds (distance) C4'-P energy: -53.548 bonds (distance) P-C4' energy: -53.939 flat angles C4'-P-C4' energy: -63.031 flat angles P-C4'-P energy: -35.155 tors. eta vs tors. theta energy: -65.500 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -944.701511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.701511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.901511 (E_RNA) where: Base-Base interactions energy: -533.487 where: short stacking energy: -236.627 Base-Backbone interact. energy: -0.424 local terms energy: -273.990410 where: bonds (distance) C4'-P energy: -59.760 bonds (distance) P-C4' energy: -42.142 flat angles C4'-P-C4' energy: -62.035 flat angles P-C4'-P energy: -40.162 tors. eta vs tors. theta energy: -69.891 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: 5, replica: 1 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -894.715717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.715717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.915717 (E_RNA) where: Base-Base interactions energy: -489.503 where: short stacking energy: -205.613 Base-Backbone interact. energy: 0.122 local terms energy: -268.534786 where: bonds (distance) C4'-P energy: -56.808 bonds (distance) P-C4' energy: -58.306 flat angles C4'-P-C4' energy: -54.818 flat angles P-C4'-P energy: -42.745 tors. eta vs tors. theta energy: -55.857 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: 6, replica: 7 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -910.498493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.498493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.098493 (E_RNA) where: Base-Base interactions energy: -522.537 where: short stacking energy: -216.653 Base-Backbone interact. energy: 0.096 local terms energy: -256.656656 where: bonds (distance) C4'-P energy: -61.439 bonds (distance) P-C4' energy: -48.220 flat angles C4'-P-C4' energy: -58.044 flat angles P-C4'-P energy: -29.153 tors. eta vs tors. theta energy: -59.801 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -855.459458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.459458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.459458 (E_RNA) where: Base-Base interactions energy: -484.038 where: short stacking energy: -202.559 Base-Backbone interact. energy: -0.840 local terms energy: -235.581324 where: bonds (distance) C4'-P energy: -48.230 bonds (distance) P-C4' energy: -54.830 flat angles C4'-P-C4' energy: -52.347 flat angles P-C4'-P energy: -29.539 tors. eta vs tors. theta energy: -50.636 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: 8, replica: 8 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -787.666147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.666147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.266147 (E_RNA) where: Base-Base interactions energy: -406.901 where: short stacking energy: -182.650 Base-Backbone interact. energy: -0.908 local terms energy: -248.456898 where: bonds (distance) C4'-P energy: -52.364 bonds (distance) P-C4' energy: -55.488 flat angles C4'-P-C4' energy: -47.831 flat angles P-C4'-P energy: -38.865 tors. eta vs tors. theta energy: -53.909 Dist. restrs. and SS energy: -131.400 (S_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: 125 Temperature: 1.300000 Total energy: -782.993912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.993912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.993912 (E_RNA) where: Base-Base interactions energy: -406.751 where: short stacking energy: -183.645 Base-Backbone interact. energy: 0.324 local terms energy: -241.566523 where: bonds (distance) C4'-P energy: -42.173 bonds (distance) P-C4' energy: -54.405 flat angles C4'-P-C4' energy: -58.978 flat angles P-C4'-P energy: -39.984 tors. eta vs tors. theta energy: -46.027 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: 10, replica: 10 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -727.821568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.821568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.821568 (E_RNA) where: Base-Base interactions energy: -396.966 where: short stacking energy: -163.375 Base-Backbone interact. energy: 2.926 local terms energy: -198.782424 where: bonds (distance) C4'-P energy: -37.848 bonds (distance) P-C4' energy: -45.664 flat angles C4'-P-C4' energy: -50.523 flat angles P-C4'-P energy: -23.504 tors. eta vs tors. theta energy: -41.243 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: 9 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -1085.694806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.694806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.494806 (E_RNA) where: Base-Base interactions energy: -656.439 where: short stacking energy: -265.596 Base-Backbone interact. energy: -1.528 local terms energy: -294.527725 where: bonds (distance) C4'-P energy: -55.114 bonds (distance) P-C4' energy: -59.375 flat angles C4'-P-C4' energy: -65.331 flat angles P-C4'-P energy: -42.036 tors. eta vs tors. theta energy: -72.672 Dist. restrs. and SS energy: -133.200 (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: 126 Temperature: 0.950000 Total energy: -1076.599837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.599837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.599837 (E_RNA) where: Base-Base interactions energy: -660.415 where: short stacking energy: -257.235 Base-Backbone interact. energy: 0.620 local terms energy: -281.805250 where: bonds (distance) C4'-P energy: -51.398 bonds (distance) P-C4' energy: -53.275 flat angles C4'-P-C4' energy: -64.368 flat angles P-C4'-P energy: -37.853 tors. eta vs tors. theta energy: -74.910 Dist. restrs. and SS energy: -135.000 (S_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: 126 Temperature: 1.000000 Total energy: -974.783229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.783229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.983229 (E_RNA) where: Base-Base interactions energy: -568.645 where: short stacking energy: -238.160 Base-Backbone interact. energy: -0.720 local terms energy: -268.617796 where: bonds (distance) C4'-P energy: -53.505 bonds (distance) P-C4' energy: -47.807 flat angles C4'-P-C4' energy: -56.364 flat angles P-C4'-P energy: -41.222 tors. eta vs tors. theta energy: -69.720 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: 4, replica: 3 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -932.292232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.292232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.492232 (E_RNA) where: Base-Base interactions energy: -523.545 where: short stacking energy: -234.081 Base-Backbone interact. energy: -1.084 local terms energy: -270.863482 where: bonds (distance) C4'-P energy: -48.974 bonds (distance) P-C4' energy: -53.957 flat angles C4'-P-C4' energy: -60.785 flat angles P-C4'-P energy: -43.820 tors. eta vs tors. theta energy: -63.328 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: 5, replica: 7 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -931.991578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.991578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.591578 (E_RNA) where: Base-Base interactions energy: -537.622 where: short stacking energy: -220.029 Base-Backbone interact. energy: -0.685 local terms energy: -262.284557 where: bonds (distance) C4'-P energy: -49.274 bonds (distance) P-C4' energy: -49.946 flat angles C4'-P-C4' energy: -58.448 flat angles P-C4'-P energy: -30.573 tors. eta vs tors. theta energy: -74.045 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: 6, replica: 1 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -874.236702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.236702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.236702 (E_RNA) where: Base-Base interactions energy: -504.166 where: short stacking energy: -213.661 Base-Backbone interact. energy: -0.409 local terms energy: -234.661230 where: bonds (distance) C4'-P energy: -38.541 bonds (distance) P-C4' energy: -50.296 flat angles C4'-P-C4' energy: -55.512 flat angles P-C4'-P energy: -34.232 tors. eta vs tors. theta energy: -56.080 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -858.487275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.487275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.687275 (E_RNA) where: Base-Base interactions energy: -478.736 where: short stacking energy: -212.560 Base-Backbone interact. energy: -0.214 local terms energy: -242.737080 where: bonds (distance) C4'-P energy: -50.000 bonds (distance) P-C4' energy: -43.259 flat angles C4'-P-C4' energy: -56.649 flat angles P-C4'-P energy: -31.972 tors. eta vs tors. theta energy: -60.857 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: 8, replica: 8 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -800.072506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.072506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.072506 (E_RNA) where: Base-Base interactions energy: -442.933 where: short stacking energy: -161.249 Base-Backbone interact. energy: -1.317 local terms energy: -220.822138 where: bonds (distance) C4'-P energy: -41.748 bonds (distance) P-C4' energy: -50.197 flat angles C4'-P-C4' energy: -53.956 flat angles P-C4'-P energy: -27.369 tors. eta vs tors. theta energy: -47.551 Dist. restrs. and SS energy: -135.000 (S_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: 126 Temperature: 1.300000 Total energy: -780.307676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.307676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.307676 (E_RNA) where: Base-Base interactions energy: -441.784 where: short stacking energy: -199.704 Base-Backbone interact. energy: -0.310 local terms energy: -203.213264 where: bonds (distance) C4'-P energy: -36.621 bonds (distance) P-C4' energy: -40.387 flat angles C4'-P-C4' energy: -55.044 flat angles P-C4'-P energy: -25.445 tors. eta vs tors. theta energy: -45.715 Dist. restrs. and SS energy: -135.000 (S_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: 126 Temperature: 1.350000 Total energy: -742.944024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.944024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.944024 (E_RNA) where: Base-Base interactions energy: -396.010 where: short stacking energy: -176.251 Base-Backbone interact. energy: -0.386 local terms energy: -211.548106 where: bonds (distance) C4'-P energy: -47.679 bonds (distance) P-C4' energy: -40.867 flat angles C4'-P-C4' energy: -49.528 flat angles P-C4'-P energy: -26.468 tors. eta vs tors. theta energy: -47.006 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: 9 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -1121.473435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.473435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.673435 (E_RNA) where: Base-Base interactions energy: -684.360 where: short stacking energy: -264.829 Base-Backbone interact. energy: 0.716 local terms energy: -301.029609 where: bonds (distance) C4'-P energy: -59.425 bonds (distance) P-C4' energy: -58.092 flat angles C4'-P-C4' energy: -68.347 flat angles P-C4'-P energy: -45.828 tors. eta vs tors. theta energy: -69.338 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: 2, replica: 4 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -1075.848020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.848020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.848020 (E_RNA) where: Base-Base interactions energy: -647.245 where: short stacking energy: -262.205 Base-Backbone interact. energy: 0.646 local terms energy: -294.249532 where: bonds (distance) C4'-P energy: -53.763 bonds (distance) P-C4' energy: -52.449 flat angles C4'-P-C4' energy: -61.630 flat angles P-C4'-P energy: -48.139 tors. eta vs tors. theta energy: -78.269 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: 3, replica: 6 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -1004.702446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.702446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.902446 (E_RNA) where: Base-Base interactions energy: -584.368 where: short stacking energy: -238.412 Base-Backbone interact. energy: -0.718 local terms energy: -282.815783 where: bonds (distance) C4'-P energy: -57.252 bonds (distance) P-C4' energy: -58.497 flat angles C4'-P-C4' energy: -59.668 flat angles P-C4'-P energy: -44.918 tors. eta vs tors. theta energy: -62.481 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: 4, replica: 3 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -923.628364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.628364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.628364 (E_RNA) where: Base-Base interactions energy: -517.558 where: short stacking energy: -223.291 Base-Backbone interact. energy: -2.519 local terms energy: -268.551181 where: bonds (distance) C4'-P energy: -53.027 bonds (distance) P-C4' energy: -54.705 flat angles C4'-P-C4' energy: -64.246 flat angles P-C4'-P energy: -33.857 tors. eta vs tors. theta energy: -62.715 Dist. restrs. and SS energy: -135.000 (S_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: 127 Temperature: 1.100000 Total energy: -939.926305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.926305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.726305 (E_RNA) where: Base-Base interactions energy: -560.677 where: short stacking energy: -239.411 Base-Backbone interact. energy: 1.469 local terms energy: -247.518059 where: bonds (distance) C4'-P energy: -42.328 bonds (distance) P-C4' energy: -37.084 flat angles C4'-P-C4' energy: -57.084 flat angles P-C4'-P energy: -40.989 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: 6, replica: 1 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -877.064451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.064451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.264451 (E_RNA) where: Base-Base interactions energy: -495.595 where: short stacking energy: -225.780 Base-Backbone interact. energy: -0.533 local terms energy: -244.136124 where: bonds (distance) C4'-P energy: -54.145 bonds (distance) P-C4' energy: -46.722 flat angles C4'-P-C4' energy: -54.138 flat angles P-C4'-P energy: -30.811 tors. eta vs tors. theta energy: -58.321 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: 5 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -838.276935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.276935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.276935 (E_RNA) where: Base-Base interactions energy: -455.559 where: short stacking energy: -193.538 Base-Backbone interact. energy: -0.567 local terms energy: -247.151390 where: bonds (distance) C4'-P energy: -46.991 bonds (distance) P-C4' energy: -56.802 flat angles C4'-P-C4' energy: -52.274 flat angles P-C4'-P energy: -38.280 tors. eta vs tors. theta energy: -52.805 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: 8, replica: 2 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -802.815337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.815337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.815337 (E_RNA) where: Base-Base interactions energy: -430.994 where: short stacking energy: -173.874 Base-Backbone interact. energy: -0.154 local terms energy: -236.667619 where: bonds (distance) C4'-P energy: -58.893 bonds (distance) P-C4' energy: -46.461 flat angles C4'-P-C4' energy: -48.965 flat angles P-C4'-P energy: -33.124 tors. eta vs tors. theta energy: -49.225 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: 9, replica: 8 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -759.405755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.405755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.205755 (E_RNA) where: Base-Base interactions energy: -408.955 where: short stacking energy: -182.495 Base-Backbone interact. energy: 0.607 local terms energy: -217.858321 where: bonds (distance) C4'-P energy: -42.929 bonds (distance) P-C4' energy: -45.862 flat angles C4'-P-C4' energy: -52.850 flat angles P-C4'-P energy: -26.388 tors. eta vs tors. theta energy: -49.829 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: 10, replica: 10 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -736.981575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.981575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.581575 (E_RNA) where: Base-Base interactions energy: -394.869 where: short stacking energy: -158.804 Base-Backbone interact. energy: -0.500 local terms energy: -210.212856 where: bonds (distance) C4'-P energy: -48.002 bonds (distance) P-C4' energy: -44.584 flat angles C4'-P-C4' energy: -47.802 flat angles P-C4'-P energy: -24.848 tors. eta vs tors. theta energy: -44.977 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: 1, replica: 9 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -1098.319044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.319044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.519044 (E_RNA) where: Base-Base interactions energy: -668.987 where: short stacking energy: -270.332 Base-Backbone interact. energy: -1.911 local terms energy: -290.620885 where: bonds (distance) C4'-P energy: -61.285 bonds (distance) P-C4' energy: -46.822 flat angles C4'-P-C4' energy: -61.468 flat angles P-C4'-P energy: -44.752 tors. eta vs tors. theta energy: -76.294 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: 2, replica: 4 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -1074.932349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.932349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.932349 (E_RNA) where: Base-Base interactions energy: -661.601 where: short stacking energy: -249.248 Base-Backbone interact. energy: -1.235 local terms energy: -277.096553 where: bonds (distance) C4'-P energy: -50.825 bonds (distance) P-C4' energy: -56.900 flat angles C4'-P-C4' energy: -57.595 flat angles P-C4'-P energy: -43.519 tors. eta vs tors. theta energy: -68.258 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: 3, replica: 6 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -989.069440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.069440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.269440 (E_RNA) where: Base-Base interactions energy: -570.415 where: short stacking energy: -241.869 Base-Backbone interact. energy: -0.387 local terms energy: -281.467367 where: bonds (distance) C4'-P energy: -62.937 bonds (distance) P-C4' energy: -50.459 flat angles C4'-P-C4' energy: -57.961 flat angles P-C4'-P energy: -46.104 tors. eta vs tors. theta energy: -64.006 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -907.675979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.675979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.475979 (E_RNA) where: Base-Base interactions energy: -507.632 where: short stacking energy: -225.988 Base-Backbone interact. energy: -0.605 local terms energy: -266.239199 where: bonds (distance) C4'-P energy: -63.121 bonds (distance) P-C4' energy: -46.767 flat angles C4'-P-C4' energy: -52.318 flat angles P-C4'-P energy: -42.184 tors. eta vs tors. theta energy: -61.848 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: 5, replica: 7 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -981.731950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.731950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.731950 (E_RNA) where: Base-Base interactions energy: -582.277 where: short stacking energy: -228.665 Base-Backbone interact. energy: -0.285 local terms energy: -264.169764 where: bonds (distance) C4'-P energy: -48.517 bonds (distance) P-C4' energy: -55.202 flat angles C4'-P-C4' energy: -46.973 flat angles P-C4'-P energy: -41.367 tors. eta vs tors. theta energy: -72.110 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: 1 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -860.565157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.565157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.365157 (E_RNA) where: Base-Base interactions energy: -462.823 where: short stacking energy: -198.589 Base-Backbone interact. energy: -2.122 local terms energy: -262.420617 where: bonds (distance) C4'-P energy: -48.320 bonds (distance) P-C4' energy: -53.596 flat angles C4'-P-C4' energy: -62.272 flat angles P-C4'-P energy: -36.980 tors. eta vs tors. theta energy: -61.253 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: 7, replica: 2 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -826.920973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.920973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.720973 (E_RNA) where: Base-Base interactions energy: -459.362 where: short stacking energy: -199.997 Base-Backbone interact. energy: -1.487 local terms energy: -232.872652 where: bonds (distance) C4'-P energy: -45.389 bonds (distance) P-C4' energy: -49.388 flat angles C4'-P-C4' energy: -56.061 flat angles P-C4'-P energy: -32.944 tors. eta vs tors. theta energy: -49.091 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -791.131792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.131792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.531792 (E_RNA) where: Base-Base interactions energy: -439.995 where: short stacking energy: -201.151 Base-Backbone interact. energy: -2.317 local terms energy: -219.219696 where: bonds (distance) C4'-P energy: -47.787 bonds (distance) P-C4' energy: -43.706 flat angles C4'-P-C4' energy: -50.291 flat angles P-C4'-P energy: -32.043 tors. eta vs tors. theta energy: -45.393 Dist. restrs. and SS energy: -129.600 (S_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: 128 Temperature: 1.300000 Total energy: -766.734745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.734745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.534745 (E_RNA) where: Base-Base interactions energy: -408.551 where: short stacking energy: -179.925 Base-Backbone interact. energy: 0.222 local terms energy: -225.205099 where: bonds (distance) C4'-P energy: -55.741 bonds (distance) P-C4' energy: -43.783 flat angles C4'-P-C4' energy: -47.995 flat angles P-C4'-P energy: -24.506 tors. eta vs tors. theta energy: -53.179 Dist. restrs. and SS energy: -133.200 (S_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: 128 Temperature: 1.350000 Total energy: -746.652161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.652161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.452161 (E_RNA) where: Base-Base interactions energy: -415.574 where: short stacking energy: -183.566 Base-Backbone interact. energy: -0.442 local terms energy: -197.436273 where: bonds (distance) C4'-P energy: -42.113 bonds (distance) P-C4' energy: -32.611 flat angles C4'-P-C4' energy: -45.391 flat angles P-C4'-P energy: -29.393 tors. eta vs tors. theta energy: -47.928 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: 1, replica: 9 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -1102.808002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.808002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.808002 (E_RNA) where: Base-Base interactions energy: -675.393 where: short stacking energy: -266.567 Base-Backbone interact. energy: 4.013 local terms energy: -296.428272 where: bonds (distance) C4'-P energy: -56.215 bonds (distance) P-C4' energy: -55.862 flat angles C4'-P-C4' energy: -60.093 flat angles P-C4'-P energy: -48.581 tors. eta vs tors. theta energy: -75.677 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: 2, replica: 4 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -1075.260953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.260953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.060953 (E_RNA) where: Base-Base interactions energy: -657.382 where: short stacking energy: -263.096 Base-Backbone interact. energy: 2.467 local terms energy: -287.146252 where: bonds (distance) C4'-P energy: -55.539 bonds (distance) P-C4' energy: -51.815 flat angles C4'-P-C4' energy: -63.628 flat angles P-C4'-P energy: -43.717 tors. eta vs tors. theta energy: -72.448 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: 3, replica: 6 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -982.821936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.821936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.021936 (E_RNA) where: Base-Base interactions energy: -581.980 where: short stacking energy: -253.308 Base-Backbone interact. energy: -0.612 local terms energy: -263.429473 where: bonds (distance) C4'-P energy: -50.794 bonds (distance) P-C4' energy: -47.366 flat angles C4'-P-C4' energy: -57.907 flat angles P-C4'-P energy: -34.025 tors. eta vs tors. theta energy: -73.337 Dist. restrs. and SS energy: -136.800 (S_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: 129 Temperature: 1.050000 Total energy: -973.701851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.701851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.901851 (E_RNA) where: Base-Base interactions energy: -571.597 where: short stacking energy: -231.664 Base-Backbone interact. energy: -0.745 local terms energy: -264.559876 where: bonds (distance) C4'-P energy: -44.962 bonds (distance) P-C4' energy: -53.650 flat angles C4'-P-C4' energy: -57.864 flat angles P-C4'-P energy: -37.088 tors. eta vs tors. theta energy: -70.997 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: 5, replica: 3 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -910.312070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.312070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.512070 (E_RNA) where: Base-Base interactions energy: -539.945 where: short stacking energy: -235.080 Base-Backbone interact. energy: 0.785 local terms energy: -234.351464 where: bonds (distance) C4'-P energy: -43.384 bonds (distance) P-C4' energy: -47.654 flat angles C4'-P-C4' energy: -48.754 flat angles P-C4'-P energy: -26.865 tors. eta vs tors. theta energy: -67.694 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: 6, replica: 2 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -868.476939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.476939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.476939 (E_RNA) where: Base-Base interactions energy: -475.973 where: short stacking energy: -227.117 Base-Backbone interact. energy: -2.174 local terms energy: -255.329704 where: bonds (distance) C4'-P energy: -53.476 bonds (distance) P-C4' energy: -48.683 flat angles C4'-P-C4' energy: -57.751 flat angles P-C4'-P energy: -36.207 tors. eta vs tors. theta energy: -59.213 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: 7, replica: 1 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -876.012213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.012213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.812213 (E_RNA) where: Base-Base interactions energy: -497.226 where: short stacking energy: -207.266 Base-Backbone interact. energy: -0.687 local terms energy: -244.899324 where: bonds (distance) C4'-P energy: -54.118 bonds (distance) P-C4' energy: -50.196 flat angles C4'-P-C4' energy: -48.549 flat angles P-C4'-P energy: -38.109 tors. eta vs tors. theta energy: -53.927 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -834.126809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.126809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.926809 (E_RNA) where: Base-Base interactions energy: -494.759 where: short stacking energy: -209.483 Base-Backbone interact. energy: -0.821 local terms energy: -205.346622 where: bonds (distance) C4'-P energy: -41.052 bonds (distance) P-C4' energy: -29.457 flat angles C4'-P-C4' energy: -47.462 flat angles P-C4'-P energy: -30.847 tors. eta vs tors. theta energy: -56.529 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: 9, replica: 5 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -776.253769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.253769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.853769 (E_RNA) where: Base-Base interactions energy: -412.231 where: short stacking energy: -176.577 Base-Backbone interact. energy: -0.315 local terms energy: -232.307901 where: bonds (distance) C4'-P energy: -54.583 bonds (distance) P-C4' energy: -41.662 flat angles C4'-P-C4' energy: -47.658 flat angles P-C4'-P energy: -34.117 tors. eta vs tors. theta energy: -54.289 Dist. restrs. and SS energy: -131.400 (S_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: 129 Temperature: 1.350000 Total energy: -739.007611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.007611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.007611 (E_RNA) where: Base-Base interactions energy: -393.933 where: short stacking energy: -165.508 Base-Backbone interact. energy: -0.491 local terms energy: -209.583211 where: bonds (distance) C4'-P energy: -32.913 bonds (distance) P-C4' energy: -48.501 flat angles C4'-P-C4' energy: -43.780 flat angles P-C4'-P energy: -33.184 tors. eta vs tors. theta energy: -51.206 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -1099.057049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.057049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.057049 (E_RNA) where: Base-Base interactions energy: -666.814 where: short stacking energy: -266.196 Base-Backbone interact. energy: -1.100 local terms energy: -296.142612 where: bonds (distance) C4'-P energy: -52.584 bonds (distance) P-C4' energy: -56.612 flat angles C4'-P-C4' energy: -65.122 flat angles P-C4'-P energy: -39.728 tors. eta vs tors. theta energy: -82.096 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: 2, replica: 4 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -1067.996954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.996954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.796954 (E_RNA) where: Base-Base interactions energy: -642.381 where: short stacking energy: -252.075 Base-Backbone interact. energy: -1.574 local terms energy: -290.841982 where: bonds (distance) C4'-P energy: -49.352 bonds (distance) P-C4' energy: -62.818 flat angles C4'-P-C4' energy: -62.574 flat angles P-C4'-P energy: -38.911 tors. eta vs tors. theta energy: -77.187 Dist. restrs. and SS energy: -133.200 (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: 130 Temperature: 1.000000 Total energy: -1029.773463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.773463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.973463 (E_RNA) where: Base-Base interactions energy: -613.004 where: short stacking energy: -251.244 Base-Backbone interact. energy: 0.379 local terms energy: -280.348753 where: bonds (distance) C4'-P energy: -48.642 bonds (distance) P-C4' energy: -54.855 flat angles C4'-P-C4' energy: -63.000 flat angles P-C4'-P energy: -37.044 tors. eta vs tors. theta energy: -76.807 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: 6 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -972.243616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.243616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.243616 (E_RNA) where: Base-Base interactions energy: -561.047 where: short stacking energy: -237.250 Base-Backbone interact. energy: -1.828 local terms energy: -274.367782 where: bonds (distance) C4'-P energy: -50.916 bonds (distance) P-C4' energy: -51.274 flat angles C4'-P-C4' energy: -60.062 flat angles P-C4'-P energy: -42.032 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: 3 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -903.680483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.680483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.480483 (E_RNA) where: Base-Base interactions energy: -514.390 where: short stacking energy: -219.728 Base-Backbone interact. energy: -2.036 local terms energy: -254.054375 where: bonds (distance) C4'-P energy: -50.874 bonds (distance) P-C4' energy: -51.790 flat angles C4'-P-C4' energy: -54.397 flat angles P-C4'-P energy: -35.010 tors. eta vs tors. theta energy: -61.983 Dist. restrs. and SS energy: -133.200 (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: 130 Temperature: 1.150000 Total energy: -848.413513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.413513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.413513 (E_RNA) where: Base-Base interactions energy: -457.267 where: short stacking energy: -201.649 Base-Backbone interact. energy: -1.286 local terms energy: -254.860892 where: bonds (distance) C4'-P energy: -47.380 bonds (distance) P-C4' energy: -54.339 flat angles C4'-P-C4' energy: -53.904 flat angles P-C4'-P energy: -39.928 tors. eta vs tors. theta energy: -59.310 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: 7, replica: 10 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -847.026589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.026589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.826589 (E_RNA) where: Base-Base interactions energy: -471.863 where: short stacking energy: -207.627 Base-Backbone interact. energy: -0.388 local terms energy: -241.575630 where: bonds (distance) C4'-P energy: -52.490 bonds (distance) P-C4' energy: -45.202 flat angles C4'-P-C4' energy: -53.155 flat angles P-C4'-P energy: -34.869 tors. eta vs tors. theta energy: -55.859 Dist. restrs. and SS energy: -133.200 (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: 130 Temperature: 1.250000 Total energy: -850.738477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.738477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.738477 (E_RNA) where: Base-Base interactions energy: -480.980 where: short stacking energy: -200.552 Base-Backbone interact. energy: 1.575 local terms energy: -236.333258 where: bonds (distance) C4'-P energy: -43.758 bonds (distance) P-C4' energy: -47.408 flat angles C4'-P-C4' energy: -52.244 flat angles P-C4'-P energy: -32.783 tors. eta vs tors. theta energy: -60.140 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -797.716251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.716251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.716251 (E_RNA) where: Base-Base interactions energy: -448.308 where: short stacking energy: -182.828 Base-Backbone interact. energy: 0.091 local terms energy: -214.499298 where: bonds (distance) C4'-P energy: -42.902 bonds (distance) P-C4' energy: -48.052 flat angles C4'-P-C4' energy: -58.455 flat angles P-C4'-P energy: -31.008 tors. eta vs tors. theta energy: -34.083 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: 10, replica: 5 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -740.853856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.853856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.253856 (E_RNA) where: Base-Base interactions energy: -418.694 where: short stacking energy: -179.233 Base-Backbone interact. energy: -0.606 local terms energy: -191.953323 where: bonds (distance) C4'-P energy: -40.494 bonds (distance) P-C4' energy: -43.315 flat angles C4'-P-C4' energy: -32.078 flat angles P-C4'-P energy: -31.067 tors. eta vs tors. theta energy: -44.999 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -1112.883270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.883270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.083270 (E_RNA) where: Base-Base interactions energy: -678.015 where: short stacking energy: -281.506 Base-Backbone interact. energy: 0.511 local terms energy: -298.580032 where: bonds (distance) C4'-P energy: -58.213 bonds (distance) P-C4' energy: -59.771 flat angles C4'-P-C4' energy: -63.458 flat angles P-C4'-P energy: -37.344 tors. eta vs tors. theta energy: -79.793 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: 4 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -1073.625301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.625301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.625301 (E_RNA) where: Base-Base interactions energy: -653.637 where: short stacking energy: -261.253 Base-Backbone interact. energy: -2.087 local terms energy: -282.901593 where: bonds (distance) C4'-P energy: -53.073 bonds (distance) P-C4' energy: -56.724 flat angles C4'-P-C4' energy: -64.381 flat angles P-C4'-P energy: -34.139 tors. eta vs tors. theta energy: -74.585 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: 3, replica: 7 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -992.467833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.467833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.867833 (E_RNA) where: Base-Base interactions energy: -594.363 where: short stacking energy: -250.197 Base-Backbone interact. energy: -0.743 local terms energy: -267.761891 where: bonds (distance) C4'-P energy: -48.835 bonds (distance) P-C4' energy: -47.988 flat angles C4'-P-C4' energy: -58.472 flat angles P-C4'-P energy: -34.906 tors. eta vs tors. theta energy: -77.561 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -946.214501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.214501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.414501 (E_RNA) where: Base-Base interactions energy: -544.633 where: short stacking energy: -233.353 Base-Backbone interact. energy: 2.351 local terms energy: -267.132621 where: bonds (distance) C4'-P energy: -55.746 bonds (distance) P-C4' energy: -52.759 flat angles C4'-P-C4' energy: -51.246 flat angles P-C4'-P energy: -34.983 tors. eta vs tors. theta energy: -72.398 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: 3 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -887.272681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.272681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.072681 (E_RNA) where: Base-Base interactions energy: -493.643 where: short stacking energy: -221.315 Base-Backbone interact. energy: -0.563 local terms energy: -259.867187 where: bonds (distance) C4'-P energy: -52.676 bonds (distance) P-C4' energy: -50.541 flat angles C4'-P-C4' energy: -58.557 flat angles P-C4'-P energy: -35.962 tors. eta vs tors. theta energy: -62.132 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: 2 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -851.044704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.044704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.844704 (E_RNA) where: Base-Base interactions energy: -467.333 where: short stacking energy: -200.423 Base-Backbone interact. energy: 1.601 local terms energy: -252.112279 where: bonds (distance) C4'-P energy: -56.729 bonds (distance) P-C4' energy: -47.289 flat angles C4'-P-C4' energy: -58.784 flat angles P-C4'-P energy: -36.837 tors. eta vs tors. theta energy: -52.473 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: 10 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -806.735337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.735337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.335337 (E_RNA) where: Base-Base interactions energy: -435.065 where: short stacking energy: -195.570 Base-Backbone interact. energy: -1.301 local terms energy: -238.969000 where: bonds (distance) C4'-P energy: -35.616 bonds (distance) P-C4' energy: -61.383 flat angles C4'-P-C4' energy: -48.708 flat angles P-C4'-P energy: -38.302 tors. eta vs tors. theta energy: -54.960 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: 8, replica: 1 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -817.144341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.144341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.344341 (E_RNA) where: Base-Base interactions energy: -472.521 where: short stacking energy: -184.382 Base-Backbone interact. energy: 0.152 local terms energy: -207.975661 where: bonds (distance) C4'-P energy: -48.939 bonds (distance) P-C4' energy: -55.438 flat angles C4'-P-C4' energy: -50.104 flat angles P-C4'-P energy: -21.819 tors. eta vs tors. theta energy: -31.675 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -769.235861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.235861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.635861 (E_RNA) where: Base-Base interactions energy: -425.800 where: short stacking energy: -175.125 Base-Backbone interact. energy: -0.512 local terms energy: -213.324118 where: bonds (distance) C4'-P energy: -45.396 bonds (distance) P-C4' energy: -46.765 flat angles C4'-P-C4' energy: -44.940 flat angles P-C4'-P energy: -25.780 tors. eta vs tors. theta energy: -50.443 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -759.835761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.835761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.635761 (E_RNA) where: Base-Base interactions energy: -423.072 where: short stacking energy: -195.817 Base-Backbone interact. energy: 2.917 local terms energy: -206.480049 where: bonds (distance) C4'-P energy: -45.076 bonds (distance) P-C4' energy: -51.002 flat angles C4'-P-C4' energy: -40.431 flat angles P-C4'-P energy: -23.588 tors. eta vs tors. theta energy: -46.383 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: 4 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -1098.438173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.438173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.438173 (E_RNA) where: Base-Base interactions energy: -663.688 where: short stacking energy: -272.365 Base-Backbone interact. energy: -2.559 local terms energy: -297.191649 where: bonds (distance) C4'-P energy: -53.356 bonds (distance) P-C4' energy: -60.407 flat angles C4'-P-C4' energy: -57.248 flat angles P-C4'-P energy: -49.217 tors. eta vs tors. theta energy: -76.964 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: 2, replica: 9 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -1078.039744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.039744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.039744 (E_RNA) where: Base-Base interactions energy: -647.408 where: short stacking energy: -264.443 Base-Backbone interact. energy: -1.416 local terms energy: -294.216234 where: bonds (distance) C4'-P energy: -49.528 bonds (distance) P-C4' energy: -58.408 flat angles C4'-P-C4' energy: -68.354 flat angles P-C4'-P energy: -43.018 tors. eta vs tors. theta energy: -74.909 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: 3, replica: 7 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -1022.683026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.683026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.683026 (E_RNA) where: Base-Base interactions energy: -609.400 where: short stacking energy: -237.887 Base-Backbone interact. energy: -0.581 local terms energy: -277.701304 where: bonds (distance) C4'-P energy: -50.141 bonds (distance) P-C4' energy: -55.138 flat angles C4'-P-C4' energy: -56.914 flat angles P-C4'-P energy: -42.070 tors. eta vs tors. theta energy: -73.438 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: 6 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -953.758725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.758725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.758725 (E_RNA) where: Base-Base interactions energy: -548.658 where: short stacking energy: -254.302 Base-Backbone interact. energy: 1.931 local terms energy: -272.032064 where: bonds (distance) C4'-P energy: -47.087 bonds (distance) P-C4' energy: -55.399 flat angles C4'-P-C4' energy: -53.250 flat angles P-C4'-P energy: -41.907 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: 5, replica: 3 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -904.173984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.173984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.773984 (E_RNA) where: Base-Base interactions energy: -519.799 where: short stacking energy: -213.468 Base-Backbone interact. energy: -1.630 local terms energy: -251.345834 where: bonds (distance) C4'-P energy: -49.102 bonds (distance) P-C4' energy: -59.631 flat angles C4'-P-C4' energy: -54.021 flat angles P-C4'-P energy: -32.365 tors. eta vs tors. theta energy: -56.227 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: 6, replica: 2 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -854.159236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.159236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.959236 (E_RNA) where: Base-Base interactions energy: -468.312 where: short stacking energy: -198.859 Base-Backbone interact. energy: -0.772 local terms energy: -251.875098 where: bonds (distance) C4'-P energy: -50.605 bonds (distance) P-C4' energy: -52.728 flat angles C4'-P-C4' energy: -52.483 flat angles P-C4'-P energy: -40.119 tors. eta vs tors. theta energy: -55.939 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -818.641677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.641677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.041677 (E_RNA) where: Base-Base interactions energy: -467.698 where: short stacking energy: -197.528 Base-Backbone interact. energy: -0.788 local terms energy: -220.555873 where: bonds (distance) C4'-P energy: -42.243 bonds (distance) P-C4' energy: -48.088 flat angles C4'-P-C4' energy: -47.065 flat angles P-C4'-P energy: -30.909 tors. eta vs tors. theta energy: -52.252 Dist. restrs. and SS energy: -129.600 (S_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: 132 Temperature: 1.250000 Total energy: -816.287494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.287494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.287494 (E_RNA) where: Base-Base interactions energy: -451.148 where: short stacking energy: -195.867 Base-Backbone interact. energy: 2.017 local terms energy: -232.156565 where: bonds (distance) C4'-P energy: -46.010 bonds (distance) P-C4' energy: -47.050 flat angles C4'-P-C4' energy: -45.553 flat angles P-C4'-P energy: -34.907 tors. eta vs tors. theta energy: -58.637 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: 5 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -764.507815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.507815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.507815 (E_RNA) where: Base-Base interactions energy: -419.081 where: short stacking energy: -181.994 Base-Backbone interact. energy: -0.545 local terms energy: -209.882110 where: bonds (distance) C4'-P energy: -43.820 bonds (distance) P-C4' energy: -37.117 flat angles C4'-P-C4' energy: -42.529 flat angles P-C4'-P energy: -36.230 tors. eta vs tors. theta energy: -50.187 Dist. restrs. and SS energy: -135.000 (S_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: 132 Temperature: 1.350000 Total energy: -770.048196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.048196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.648196 (E_RNA) where: Base-Base interactions energy: -422.624 where: short stacking energy: -176.166 Base-Backbone interact. energy: 1.045 local terms energy: -217.069204 where: bonds (distance) C4'-P energy: -45.924 bonds (distance) P-C4' energy: -57.564 flat angles C4'-P-C4' energy: -36.278 flat angles P-C4'-P energy: -28.632 tors. eta vs tors. theta energy: -48.671 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -1096.322491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.322491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.722491 (E_RNA) where: Base-Base interactions energy: -681.706 where: short stacking energy: -269.137 Base-Backbone interact. energy: 0.533 local terms energy: -285.549728 where: bonds (distance) C4'-P energy: -64.260 bonds (distance) P-C4' energy: -46.765 flat angles C4'-P-C4' energy: -64.241 flat angles P-C4'-P energy: -38.639 tors. eta vs tors. theta energy: -71.645 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -1073.718856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.718856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.918856 (E_RNA) where: Base-Base interactions energy: -638.640 where: short stacking energy: -267.662 Base-Backbone interact. energy: -1.448 local terms energy: -296.830600 where: bonds (distance) C4'-P energy: -56.102 bonds (distance) P-C4' energy: -56.549 flat angles C4'-P-C4' energy: -65.810 flat angles P-C4'-P energy: -38.115 tors. eta vs tors. theta energy: -80.254 Dist. restrs. and SS energy: -136.800 (S_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: -1015.912142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.912142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.112142 (E_RNA) where: Base-Base interactions energy: -593.541 where: short stacking energy: -247.815 Base-Backbone interact. energy: -1.476 local terms energy: -284.094476 where: bonds (distance) C4'-P energy: -49.003 bonds (distance) P-C4' energy: -55.849 flat angles C4'-P-C4' energy: -54.859 flat angles P-C4'-P energy: -43.214 tors. eta vs tors. theta energy: -81.170 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -950.456174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.456174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.456174 (E_RNA) where: Base-Base interactions energy: -555.952 where: short stacking energy: -229.060 Base-Backbone interact. energy: 2.151 local terms energy: -261.654972 where: bonds (distance) C4'-P energy: -53.055 bonds (distance) P-C4' energy: -56.941 flat angles C4'-P-C4' energy: -45.238 flat angles P-C4'-P energy: -37.149 tors. eta vs tors. theta energy: -69.272 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -885.800512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.800512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.800512 (E_RNA) where: Base-Base interactions energy: -512.452 where: short stacking energy: -213.109 Base-Backbone interact. energy: -2.155 local terms energy: -236.192765 where: bonds (distance) C4'-P energy: -38.749 bonds (distance) P-C4' energy: -57.770 flat angles C4'-P-C4' energy: -53.430 flat angles P-C4'-P energy: -34.286 tors. eta vs tors. theta energy: -51.957 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: 1 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -843.981145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.981145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.181145 (E_RNA) where: Base-Base interactions energy: -471.750 where: short stacking energy: -197.166 Base-Backbone interact. energy: -0.236 local terms energy: -235.194720 where: bonds (distance) C4'-P energy: -52.738 bonds (distance) P-C4' energy: -39.839 flat angles C4'-P-C4' energy: -54.193 flat angles P-C4'-P energy: -38.387 tors. eta vs tors. theta energy: -50.037 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: 7, replica: 2 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -838.010023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.010023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.810023 (E_RNA) where: Base-Base interactions energy: -476.790 where: short stacking energy: -213.203 Base-Backbone interact. energy: 3.374 local terms energy: -231.393784 where: bonds (distance) C4'-P energy: -40.218 bonds (distance) P-C4' energy: -56.663 flat angles C4'-P-C4' energy: -49.394 flat angles P-C4'-P energy: -24.050 tors. eta vs tors. theta energy: -61.069 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: 5 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -825.611873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.611873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.411873 (E_RNA) where: Base-Base interactions energy: -449.776 where: short stacking energy: -193.374 Base-Backbone interact. energy: -1.507 local terms energy: -241.128478 where: bonds (distance) C4'-P energy: -50.313 bonds (distance) P-C4' energy: -62.807 flat angles C4'-P-C4' energy: -52.972 flat angles P-C4'-P energy: -27.573 tors. eta vs tors. theta energy: -47.464 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: 9, replica: 10 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -765.813144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.813144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.413144 (E_RNA) where: Base-Base interactions energy: -406.039 where: short stacking energy: -175.456 Base-Backbone interact. energy: -0.997 local terms energy: -227.377818 where: bonds (distance) C4'-P energy: -39.596 bonds (distance) P-C4' energy: -48.974 flat angles C4'-P-C4' energy: -55.789 flat angles P-C4'-P energy: -29.073 tors. eta vs tors. theta energy: -53.946 Dist. restrs. and SS energy: -131.400 (S_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: 133 Temperature: 1.350000 Total energy: -751.342191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.342191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.942191 (E_RNA) where: Base-Base interactions energy: -386.588 where: short stacking energy: -155.934 Base-Backbone interact. energy: -1.340 local terms energy: -232.013448 where: bonds (distance) C4'-P energy: -46.886 bonds (distance) P-C4' energy: -56.655 flat angles C4'-P-C4' energy: -42.371 flat angles P-C4'-P energy: -28.390 tors. eta vs tors. theta energy: -57.712 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -1088.116989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.116989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.316989 (E_RNA) where: Base-Base interactions energy: -658.735 where: short stacking energy: -266.757 Base-Backbone interact. energy: -1.312 local terms energy: -291.270166 where: bonds (distance) C4'-P energy: -56.395 bonds (distance) P-C4' energy: -56.961 flat angles C4'-P-C4' energy: -60.995 flat angles P-C4'-P energy: -41.929 tors. eta vs tors. theta energy: -74.991 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: 2, replica: 9 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -1074.200830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.200830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.000830 (E_RNA) where: Base-Base interactions energy: -646.430 where: short stacking energy: -265.138 Base-Backbone interact. energy: -0.766 local terms energy: -293.804685 where: bonds (distance) C4'-P energy: -52.493 bonds (distance) P-C4' energy: -51.515 flat angles C4'-P-C4' energy: -65.530 flat angles P-C4'-P energy: -45.009 tors. eta vs tors. theta energy: -79.258 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: 3, replica: 6 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -975.614095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.614095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.814095 (E_RNA) where: Base-Base interactions energy: -560.786 where: short stacking energy: -251.712 Base-Backbone interact. energy: -0.398 local terms energy: -277.630447 where: bonds (distance) C4'-P energy: -44.731 bonds (distance) P-C4' energy: -52.823 flat angles C4'-P-C4' energy: -57.411 flat angles P-C4'-P energy: -41.790 tors. eta vs tors. theta energy: -80.876 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -993.496193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.496193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.696193 (E_RNA) where: Base-Base interactions energy: -581.059 where: short stacking energy: -237.751 Base-Backbone interact. energy: 2.245 local terms energy: -277.882248 where: bonds (distance) C4'-P energy: -57.819 bonds (distance) P-C4' energy: -58.761 flat angles C4'-P-C4' energy: -57.932 flat angles P-C4'-P energy: -36.430 tors. eta vs tors. theta energy: -66.940 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: 3 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -889.443882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.443882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.643882 (E_RNA) where: Base-Base interactions energy: -494.517 where: short stacking energy: -215.507 Base-Backbone interact. energy: -0.275 local terms energy: -257.851751 where: bonds (distance) C4'-P energy: -48.593 bonds (distance) P-C4' energy: -45.295 flat angles C4'-P-C4' energy: -55.768 flat angles P-C4'-P energy: -44.885 tors. eta vs tors. theta energy: -63.311 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: 6, replica: 1 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -872.347441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.347441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.747441 (E_RNA) where: Base-Base interactions energy: -498.343 where: short stacking energy: -222.342 Base-Backbone interact. energy: -1.396 local terms energy: -252.009269 where: bonds (distance) C4'-P energy: -60.190 bonds (distance) P-C4' energy: -39.559 flat angles C4'-P-C4' energy: -58.317 flat angles P-C4'-P energy: -37.954 tors. eta vs tors. theta energy: -55.989 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -828.133567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.133567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.133567 (E_RNA) where: Base-Base interactions energy: -455.917 where: short stacking energy: -193.593 Base-Backbone interact. energy: -1.463 local terms energy: -235.753604 where: bonds (distance) C4'-P energy: -52.550 bonds (distance) P-C4' energy: -54.817 flat angles C4'-P-C4' energy: -48.629 flat angles P-C4'-P energy: -34.458 tors. eta vs tors. theta energy: -45.299 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: 8, replica: 2 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -828.443650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.443650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.243650 (E_RNA) where: Base-Base interactions energy: -455.474 where: short stacking energy: -206.495 Base-Backbone interact. energy: 0.395 local terms energy: -240.163824 where: bonds (distance) C4'-P energy: -48.087 bonds (distance) P-C4' energy: -48.126 flat angles C4'-P-C4' energy: -61.859 flat angles P-C4'-P energy: -27.052 tors. eta vs tors. theta energy: -55.041 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: 134 Temperature: 1.300000 Total energy: -802.210172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.210172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.410172 (E_RNA) where: Base-Base interactions energy: -416.885 where: short stacking energy: -182.349 Base-Backbone interact. energy: -0.122 local terms energy: -248.402314 where: bonds (distance) C4'-P energy: -44.707 bonds (distance) P-C4' energy: -61.913 flat angles C4'-P-C4' energy: -51.302 flat angles P-C4'-P energy: -35.270 tors. eta vs tors. theta energy: -55.210 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: 10, replica: 10 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -756.433498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.433498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.233498 (E_RNA) where: Base-Base interactions energy: -397.682 where: short stacking energy: -176.854 Base-Backbone interact. energy: 0.574 local terms energy: -226.125942 where: bonds (distance) C4'-P energy: -38.562 bonds (distance) P-C4' energy: -48.436 flat angles C4'-P-C4' energy: -58.054 flat angles P-C4'-P energy: -43.035 tors. eta vs tors. theta energy: -38.040 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: 1, replica: 4 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -1095.277881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.277881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.477881 (E_RNA) where: Base-Base interactions energy: -660.667 where: short stacking energy: -267.787 Base-Backbone interact. energy: 0.645 local terms energy: -298.455265 where: bonds (distance) C4'-P energy: -49.812 bonds (distance) P-C4' energy: -58.342 flat angles C4'-P-C4' energy: -67.736 flat angles P-C4'-P energy: -46.504 tors. eta vs tors. theta energy: -76.063 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: 2, replica: 9 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -1100.870007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.870007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.070007 (E_RNA) where: Base-Base interactions energy: -649.117 where: short stacking energy: -270.535 Base-Backbone interact. energy: -1.684 local terms energy: -313.268454 where: bonds (distance) C4'-P energy: -61.333 bonds (distance) P-C4' energy: -64.317 flat angles C4'-P-C4' energy: -64.758 flat angles P-C4'-P energy: -45.047 tors. eta vs tors. theta energy: -77.814 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: 6 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -981.419702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.419702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.219702 (E_RNA) where: Base-Base interactions energy: -570.942 where: short stacking energy: -259.250 Base-Backbone interact. energy: -1.126 local terms energy: -276.151673 where: bonds (distance) C4'-P energy: -54.339 bonds (distance) P-C4' energy: -46.484 flat angles C4'-P-C4' energy: -62.677 flat angles P-C4'-P energy: -35.590 tors. eta vs tors. theta energy: -77.062 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: 4, replica: 7 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -997.997088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.997088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.797088 (E_RNA) where: Base-Base interactions energy: -573.878 where: short stacking energy: -233.881 Base-Backbone interact. energy: -3.889 local terms energy: -287.029583 where: bonds (distance) C4'-P energy: -54.721 bonds (distance) P-C4' energy: -63.209 flat angles C4'-P-C4' energy: -56.341 flat angles P-C4'-P energy: -42.619 tors. eta vs tors. theta energy: -70.139 Dist. restrs. and SS energy: -133.200 (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: 135 Temperature: 1.100000 Total energy: -899.045904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.045904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.045904 (E_RNA) where: Base-Base interactions energy: -501.905 where: short stacking energy: -215.880 Base-Backbone interact. energy: 0.460 local terms energy: -262.601186 where: bonds (distance) C4'-P energy: -49.844 bonds (distance) P-C4' energy: -53.202 flat angles C4'-P-C4' energy: -51.423 flat angles P-C4'-P energy: -45.324 tors. eta vs tors. theta energy: -62.808 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -832.541270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.541270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.541270 (E_RNA) where: Base-Base interactions energy: -447.770 where: short stacking energy: -210.400 Base-Backbone interact. energy: -1.492 local terms energy: -248.278958 where: bonds (distance) C4'-P energy: -36.590 bonds (distance) P-C4' energy: -51.330 flat angles C4'-P-C4' energy: -61.212 flat angles P-C4'-P energy: -38.422 tors. eta vs tors. theta energy: -60.725 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -844.079062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.079062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.079062 (E_RNA) where: Base-Base interactions energy: -488.180 where: short stacking energy: -208.250 Base-Backbone interact. energy: -1.569 local terms energy: -219.330479 where: bonds (distance) C4'-P energy: -35.159 bonds (distance) P-C4' energy: -51.704 flat angles C4'-P-C4' energy: -44.124 flat angles P-C4'-P energy: -22.986 tors. eta vs tors. theta energy: -65.358 Dist. restrs. and SS energy: -135.000 (S_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: 135 Temperature: 1.250000 Total energy: -797.989640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.989640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.189640 (E_RNA) where: Base-Base interactions energy: -427.526 where: short stacking energy: -180.622 Base-Backbone interact. energy: -0.982 local terms energy: -232.681844 where: bonds (distance) C4'-P energy: -49.562 bonds (distance) P-C4' energy: -51.557 flat angles C4'-P-C4' energy: -48.899 flat angles P-C4'-P energy: -34.554 tors. eta vs tors. theta energy: -48.110 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: 9, replica: 8 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -767.159228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.159228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.159228 (E_RNA) where: Base-Base interactions energy: -400.380 where: short stacking energy: -175.436 Base-Backbone interact. energy: -1.341 local terms energy: -230.437559 where: bonds (distance) C4'-P energy: -40.754 bonds (distance) P-C4' energy: -46.303 flat angles C4'-P-C4' energy: -57.592 flat angles P-C4'-P energy: -41.114 tors. eta vs tors. theta energy: -44.674 Dist. restrs. and SS energy: -135.000 (S_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: 135 Temperature: 1.350000 Total energy: -755.080024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.080024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.480024 (E_RNA) where: Base-Base interactions energy: -412.244 where: short stacking energy: -190.328 Base-Backbone interact. energy: -0.538 local terms energy: -212.698542 where: bonds (distance) C4'-P energy: -39.012 bonds (distance) P-C4' energy: -42.060 flat angles C4'-P-C4' energy: -46.848 flat angles P-C4'-P energy: -34.419 tors. eta vs tors. theta energy: -50.359 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: 1, replica: 9 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -1089.701710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.701710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.901711 (E_RNA) where: Base-Base interactions energy: -655.123 where: short stacking energy: -262.377 Base-Backbone interact. energy: 2.098 local terms energy: -299.877244 where: bonds (distance) C4'-P energy: -52.920 bonds (distance) P-C4' energy: -59.874 flat angles C4'-P-C4' energy: -60.437 flat angles P-C4'-P energy: -44.398 tors. eta vs tors. theta energy: -82.248 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: 2, replica: 4 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -1079.424629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.424629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.224629 (E_RNA) where: Base-Base interactions energy: -663.880 where: short stacking energy: -267.976 Base-Backbone interact. energy: -1.493 local terms energy: -280.852175 where: bonds (distance) C4'-P energy: -51.929 bonds (distance) P-C4' energy: -49.573 flat angles C4'-P-C4' energy: -62.153 flat angles P-C4'-P energy: -40.267 tors. eta vs tors. theta energy: -76.930 Dist. restrs. and SS energy: -133.200 (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: -1025.858953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.858953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.858953 (E_RNA) where: Base-Base interactions energy: -610.726 where: short stacking energy: -251.190 Base-Backbone interact. energy: -1.286 local terms energy: -287.847175 where: bonds (distance) C4'-P energy: -60.417 bonds (distance) P-C4' energy: -46.133 flat angles C4'-P-C4' energy: -63.854 flat angles P-C4'-P energy: -40.205 tors. eta vs tors. theta energy: -77.239 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -975.527946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.527946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.527946 (E_RNA) where: Base-Base interactions energy: -565.722 where: short stacking energy: -264.063 Base-Backbone interact. energy: -0.436 local terms energy: -274.369691 where: bonds (distance) C4'-P energy: -44.095 bonds (distance) P-C4' energy: -45.693 flat angles C4'-P-C4' energy: -60.031 flat angles P-C4'-P energy: -43.142 tors. eta vs tors. theta energy: -81.410 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -910.528865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.528865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.728865 (E_RNA) where: Base-Base interactions energy: -513.175 where: short stacking energy: -225.045 Base-Backbone interact. energy: 0.123 local terms energy: -269.676538 where: bonds (distance) C4'-P energy: -47.483 bonds (distance) P-C4' energy: -58.343 flat angles C4'-P-C4' energy: -58.793 flat angles P-C4'-P energy: -41.836 tors. eta vs tors. theta energy: -63.221 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: 5 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -839.810108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.810108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.810108 (E_RNA) where: Base-Base interactions energy: -452.923 where: short stacking energy: -208.235 Base-Backbone interact. energy: 2.039 local terms energy: -253.926033 where: bonds (distance) C4'-P energy: -42.901 bonds (distance) P-C4' energy: -56.419 flat angles C4'-P-C4' energy: -52.637 flat angles P-C4'-P energy: -41.296 tors. eta vs tors. theta energy: -60.674 Dist. restrs. and SS energy: -135.000 (S_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: 136 Temperature: 1.200000 Total energy: -822.646119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.646119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.446119 (E_RNA) where: Base-Base interactions energy: -444.084 where: short stacking energy: -180.300 Base-Backbone interact. energy: 0.602 local terms energy: -245.964018 where: bonds (distance) C4'-P energy: -56.141 bonds (distance) P-C4' energy: -58.197 flat angles C4'-P-C4' energy: -52.405 flat angles P-C4'-P energy: -34.158 tors. eta vs tors. theta energy: -45.063 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: 1 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -785.149462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.149462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.949462 (E_RNA) where: Base-Base interactions energy: -425.991 where: short stacking energy: -173.856 Base-Backbone interact. energy: -1.238 local terms energy: -224.720373 where: bonds (distance) C4'-P energy: -46.100 bonds (distance) P-C4' energy: -43.370 flat angles C4'-P-C4' energy: -58.489 flat angles P-C4'-P energy: -32.622 tors. eta vs tors. theta energy: -44.140 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: 9, replica: 8 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -761.224888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.224888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.024888 (E_RNA) where: Base-Base interactions energy: -398.167 where: short stacking energy: -176.794 Base-Backbone interact. energy: -1.480 local terms energy: -228.377700 where: bonds (distance) C4'-P energy: -55.277 bonds (distance) P-C4' energy: -45.374 flat angles C4'-P-C4' energy: -48.703 flat angles P-C4'-P energy: -33.462 tors. eta vs tors. theta energy: -45.561 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: 10, replica: 10 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -742.015373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.015373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.615373 (E_RNA) where: Base-Base interactions energy: -395.262 where: short stacking energy: -161.556 Base-Backbone interact. energy: -0.880 local terms energy: -214.472952 where: bonds (distance) C4'-P energy: -50.370 bonds (distance) P-C4' energy: -43.187 flat angles C4'-P-C4' energy: -49.768 flat angles P-C4'-P energy: -30.609 tors. eta vs tors. theta energy: -40.539 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -1086.230146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.230146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.430146 (E_RNA) where: Base-Base interactions energy: -647.731 where: short stacking energy: -270.137 Base-Backbone interact. energy: -1.242 local terms energy: -300.458002 where: bonds (distance) C4'-P energy: -57.512 bonds (distance) P-C4' energy: -55.187 flat angles C4'-P-C4' energy: -65.558 flat angles P-C4'-P energy: -40.638 tors. eta vs tors. theta energy: -81.563 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: 2, replica: 4 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -1067.796868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.796868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.796868 (E_RNA) where: Base-Base interactions energy: -652.707 where: short stacking energy: -259.388 Base-Backbone interact. energy: 0.143 local terms energy: -280.232544 where: bonds (distance) C4'-P energy: -50.883 bonds (distance) P-C4' energy: -56.980 flat angles C4'-P-C4' energy: -60.312 flat angles P-C4'-P energy: -38.359 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: 3, replica: 7 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -1032.196498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.196498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.596498 (E_RNA) where: Base-Base interactions energy: -610.090 where: short stacking energy: -261.770 Base-Backbone interact. energy: -0.655 local terms energy: -291.850639 where: bonds (distance) C4'-P energy: -51.418 bonds (distance) P-C4' energy: -55.629 flat angles C4'-P-C4' energy: -59.465 flat angles P-C4'-P energy: -48.024 tors. eta vs tors. theta energy: -77.314 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: 4, replica: 3 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -917.216960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.216960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.416960 (E_RNA) where: Base-Base interactions energy: -526.976 where: short stacking energy: -235.690 Base-Backbone interact. energy: -0.746 local terms energy: -261.695293 where: bonds (distance) C4'-P energy: -55.443 bonds (distance) P-C4' energy: -49.954 flat angles C4'-P-C4' energy: -56.715 flat angles P-C4'-P energy: -32.706 tors. eta vs tors. theta energy: -66.878 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: 6 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -905.428637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.428637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.428637 (E_RNA) where: Base-Base interactions energy: -498.926 where: short stacking energy: -222.755 Base-Backbone interact. energy: 0.517 local terms energy: -272.020186 where: bonds (distance) C4'-P energy: -45.148 bonds (distance) P-C4' energy: -55.546 flat angles C4'-P-C4' energy: -62.898 flat angles P-C4'-P energy: -40.968 tors. eta vs tors. theta energy: -67.460 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: 5 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -852.996967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.996967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.596967 (E_RNA) where: Base-Base interactions energy: -477.179 where: short stacking energy: -214.018 Base-Backbone interact. energy: -1.089 local terms energy: -243.328828 where: bonds (distance) C4'-P energy: -45.849 bonds (distance) P-C4' energy: -52.504 flat angles C4'-P-C4' energy: -55.282 flat angles P-C4'-P energy: -36.159 tors. eta vs tors. theta energy: -53.534 Dist. restrs. and SS energy: -131.400 (S_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: 137 Temperature: 1.200000 Total energy: -807.321281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.321281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.121281 (E_RNA) where: Base-Base interactions energy: -443.996 where: short stacking energy: -199.087 Base-Backbone interact. energy: -1.808 local terms energy: -228.316919 where: bonds (distance) C4'-P energy: -37.509 bonds (distance) P-C4' energy: -53.243 flat angles C4'-P-C4' energy: -50.347 flat angles P-C4'-P energy: -35.173 tors. eta vs tors. theta energy: -52.046 Dist. restrs. and SS energy: -133.200 (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: 137 Temperature: 1.250000 Total energy: -782.701150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.701150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.701150 (E_RNA) where: Base-Base interactions energy: -429.273 where: short stacking energy: -186.477 Base-Backbone interact. energy: -0.442 local terms energy: -217.986399 where: bonds (distance) C4'-P energy: -44.773 bonds (distance) P-C4' energy: -46.736 flat angles C4'-P-C4' energy: -50.244 flat angles P-C4'-P energy: -29.601 tors. eta vs tors. theta energy: -46.633 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: 9, replica: 1 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -765.807046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.807046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.407046 (E_RNA) where: Base-Base interactions energy: -419.852 where: short stacking energy: -171.237 Base-Backbone interact. energy: -2.215 local terms energy: -212.340184 where: bonds (distance) C4'-P energy: -49.020 bonds (distance) P-C4' energy: -42.581 flat angles C4'-P-C4' energy: -49.069 flat angles P-C4'-P energy: -30.820 tors. eta vs tors. theta energy: -40.851 Dist. restrs. and SS energy: -131.400 (S_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: 137 Temperature: 1.350000 Total energy: -770.782276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.782276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.582276 (E_RNA) where: Base-Base interactions energy: -400.945 where: short stacking energy: -167.056 Base-Backbone interact. energy: -0.543 local terms energy: -236.094243 where: bonds (distance) C4'-P energy: -51.881 bonds (distance) P-C4' energy: -51.620 flat angles C4'-P-C4' energy: -58.016 flat angles P-C4'-P energy: -39.378 tors. eta vs tors. theta energy: -35.199 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -1079.901527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.901527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.101527 (E_RNA) where: Base-Base interactions energy: -633.847 where: short stacking energy: -256.684 Base-Backbone interact. energy: -1.993 local terms energy: -307.261013 where: bonds (distance) C4'-P energy: -65.305 bonds (distance) P-C4' energy: -55.977 flat angles C4'-P-C4' energy: -72.013 flat angles P-C4'-P energy: -43.117 tors. eta vs tors. theta energy: -70.849 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: 2, replica: 9 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -1061.119304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.119304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.319304 (E_RNA) where: Base-Base interactions energy: -637.688 where: short stacking energy: -266.156 Base-Backbone interact. energy: -1.171 local terms energy: -285.459880 where: bonds (distance) C4'-P energy: -52.875 bonds (distance) P-C4' energy: -56.576 flat angles C4'-P-C4' energy: -59.321 flat angles P-C4'-P energy: -43.564 tors. eta vs tors. theta energy: -73.123 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: 3, replica: 7 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -1015.624045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.624045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.624045 (E_RNA) where: Base-Base interactions energy: -603.718 where: short stacking energy: -255.409 Base-Backbone interact. energy: 0.364 local terms energy: -277.270290 where: bonds (distance) C4'-P energy: -52.083 bonds (distance) P-C4' energy: -53.009 flat angles C4'-P-C4' energy: -61.134 flat angles P-C4'-P energy: -34.217 tors. eta vs tors. theta energy: -76.827 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: 4, replica: 3 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -926.407910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.407910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.407910 (E_RNA) where: Base-Base interactions energy: -526.146 where: short stacking energy: -221.314 Base-Backbone interact. energy: 0.958 local terms energy: -266.219886 where: bonds (distance) C4'-P energy: -52.897 bonds (distance) P-C4' energy: -53.932 flat angles C4'-P-C4' energy: -64.534 flat angles P-C4'-P energy: -38.498 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: 5, replica: 5 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -914.718294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.718294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.718294 (E_RNA) where: Base-Base interactions energy: -537.336 where: short stacking energy: -222.395 Base-Backbone interact. energy: 1.746 local terms energy: -244.128489 where: bonds (distance) C4'-P energy: -47.441 bonds (distance) P-C4' energy: -49.653 flat angles C4'-P-C4' energy: -54.197 flat angles P-C4'-P energy: -34.085 tors. eta vs tors. theta energy: -58.754 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: 6 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -860.660972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.660972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.860972 (E_RNA) where: Base-Base interactions energy: -477.385 where: short stacking energy: -210.671 Base-Backbone interact. energy: -0.273 local terms energy: -246.203770 where: bonds (distance) C4'-P energy: -48.231 bonds (distance) P-C4' energy: -51.024 flat angles C4'-P-C4' energy: -55.995 flat angles P-C4'-P energy: -29.110 tors. eta vs tors. theta energy: -61.843 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: 7, replica: 8 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -805.533418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.533418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.533418 (E_RNA) where: Base-Base interactions energy: -426.000 where: short stacking energy: -193.681 Base-Backbone interact. energy: -1.212 local terms energy: -243.321186 where: bonds (distance) C4'-P energy: -47.052 bonds (distance) P-C4' energy: -48.853 flat angles C4'-P-C4' energy: -51.355 flat angles P-C4'-P energy: -35.786 tors. eta vs tors. theta energy: -60.276 Dist. restrs. and SS energy: -135.000 (S_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: 138 Temperature: 1.250000 Total energy: -777.930206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.930206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.130206 (E_RNA) where: Base-Base interactions energy: -434.268 where: short stacking energy: -197.122 Base-Backbone interact. energy: -0.624 local terms energy: -206.237470 where: bonds (distance) C4'-P energy: -42.427 bonds (distance) P-C4' energy: -47.418 flat angles C4'-P-C4' energy: -41.518 flat angles P-C4'-P energy: -21.897 tors. eta vs tors. theta energy: -52.978 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: 9, replica: 1 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -791.756480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.756480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.756480 (E_RNA) where: Base-Base interactions energy: -425.890 where: short stacking energy: -186.659 Base-Backbone interact. energy: -0.572 local terms energy: -230.294996 where: bonds (distance) C4'-P energy: -33.091 bonds (distance) P-C4' energy: -54.658 flat angles C4'-P-C4' energy: -59.213 flat angles P-C4'-P energy: -35.829 tors. eta vs tors. theta energy: -47.504 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: 10, replica: 10 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -721.241124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.241124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.041124 (E_RNA) where: Base-Base interactions energy: -393.721 where: short stacking energy: -160.965 Base-Backbone interact. energy: -1.479 local terms energy: -192.841517 where: bonds (distance) C4'-P energy: -28.858 bonds (distance) P-C4' energy: -51.660 flat angles C4'-P-C4' energy: -44.260 flat angles P-C4'-P energy: -36.668 tors. eta vs tors. theta energy: -31.396 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: 1, replica: 4 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -1092.884055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.884055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.084055 (E_RNA) where: Base-Base interactions energy: -668.657 where: short stacking energy: -267.018 Base-Backbone interact. energy: -1.834 local terms energy: -285.593764 where: bonds (distance) C4'-P energy: -63.940 bonds (distance) P-C4' energy: -49.091 flat angles C4'-P-C4' energy: -58.082 flat angles P-C4'-P energy: -44.235 tors. eta vs tors. theta energy: -70.245 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: 7 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -1045.266641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.266641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.066641 (E_RNA) where: Base-Base interactions energy: -615.987 where: short stacking energy: -246.869 Base-Backbone interact. energy: 0.060 local terms energy: -296.139719 where: bonds (distance) C4'-P energy: -61.463 bonds (distance) P-C4' energy: -60.763 flat angles C4'-P-C4' energy: -55.765 flat angles P-C4'-P energy: -46.050 tors. eta vs tors. theta energy: -72.098 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: 3, replica: 9 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -1046.776462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.776462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.776462 (E_RNA) where: Base-Base interactions energy: -619.282 where: short stacking energy: -240.808 Base-Backbone interact. energy: -1.952 local terms energy: -290.542911 where: bonds (distance) C4'-P energy: -53.894 bonds (distance) P-C4' energy: -56.107 flat angles C4'-P-C4' energy: -64.967 flat angles P-C4'-P energy: -41.107 tors. eta vs tors. theta energy: -74.468 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: 4, replica: 3 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -915.597994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.597994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.397994 (E_RNA) where: Base-Base interactions energy: -513.422 where: short stacking energy: -218.959 Base-Backbone interact. energy: 0.058 local terms energy: -269.033810 where: bonds (distance) C4'-P energy: -44.998 bonds (distance) P-C4' energy: -62.986 flat angles C4'-P-C4' energy: -59.071 flat angles P-C4'-P energy: -37.069 tors. eta vs tors. theta energy: -64.911 Dist. restrs. and SS energy: -133.200 (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: 139 Temperature: 1.100000 Total energy: -864.530582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.530582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.530582 (E_RNA) where: Base-Base interactions energy: -469.258 where: short stacking energy: -222.120 Base-Backbone interact. energy: -2.483 local terms energy: -257.789605 where: bonds (distance) C4'-P energy: -47.434 bonds (distance) P-C4' energy: -50.486 flat angles C4'-P-C4' energy: -51.751 flat angles P-C4'-P energy: -41.147 tors. eta vs tors. theta energy: -66.972 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: 139 Temperature: 1.150000 Total energy: -898.973645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.973645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.173646 (E_RNA) where: Base-Base interactions energy: -496.777 where: short stacking energy: -213.230 Base-Backbone interact. energy: -0.666 local terms energy: -273.729805 where: bonds (distance) C4'-P energy: -54.618 bonds (distance) P-C4' energy: -53.898 flat angles C4'-P-C4' energy: -64.412 flat angles P-C4'-P energy: -38.981 tors. eta vs tors. theta energy: -61.821 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: 8 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -828.731422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.731422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.331422 (E_RNA) where: Base-Base interactions energy: -452.362 where: short stacking energy: -201.160 Base-Backbone interact. energy: -0.363 local terms energy: -244.605581 where: bonds (distance) C4'-P energy: -48.233 bonds (distance) P-C4' energy: -46.304 flat angles C4'-P-C4' energy: -52.842 flat angles P-C4'-P energy: -35.319 tors. eta vs tors. theta energy: -61.908 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -812.666599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.666599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.866599 (E_RNA) where: Base-Base interactions energy: -435.409 where: short stacking energy: -182.534 Base-Backbone interact. energy: -0.645 local terms energy: -239.812508 where: bonds (distance) C4'-P energy: -54.071 bonds (distance) P-C4' energy: -53.692 flat angles C4'-P-C4' energy: -49.401 flat angles P-C4'-P energy: -31.628 tors. eta vs tors. theta energy: -51.021 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: 9, replica: 2 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -776.667411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.667411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.867411 (E_RNA) where: Base-Base interactions energy: -423.958 where: short stacking energy: -163.395 Base-Backbone interact. energy: 3.471 local terms energy: -219.380503 where: bonds (distance) C4'-P energy: -49.953 bonds (distance) P-C4' energy: -46.261 flat angles C4'-P-C4' energy: -54.034 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -46.121 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: 10, replica: 10 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -733.371850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.371850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.971850 (E_RNA) where: Base-Base interactions energy: -393.662 where: short stacking energy: -173.003 Base-Backbone interact. energy: -0.362 local terms energy: -207.947896 where: bonds (distance) C4'-P energy: -40.828 bonds (distance) P-C4' energy: -46.123 flat angles C4'-P-C4' energy: -55.576 flat angles P-C4'-P energy: -25.929 tors. eta vs tors. theta energy: -39.491 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: 4 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -1078.822835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.822835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.622835 (E_RNA) where: Base-Base interactions energy: -656.333 where: short stacking energy: -246.750 Base-Backbone interact. energy: -2.506 local terms energy: -286.784305 where: bonds (distance) C4'-P energy: -58.536 bonds (distance) P-C4' energy: -60.948 flat angles C4'-P-C4' energy: -60.624 flat angles P-C4'-P energy: -36.204 tors. eta vs tors. theta energy: -70.474 Dist. restrs. and SS energy: -133.200 (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: 140 Temperature: 0.950000 Total energy: -1061.271215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.271215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.471215 (E_RNA) where: Base-Base interactions energy: -632.544 where: short stacking energy: -257.326 Base-Backbone interact. energy: -1.152 local terms energy: -290.774927 where: bonds (distance) C4'-P energy: -56.309 bonds (distance) P-C4' energy: -56.818 flat angles C4'-P-C4' energy: -59.405 flat angles P-C4'-P energy: -40.018 tors. eta vs tors. theta energy: -78.225 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: 3, replica: 9 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -1058.177483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.177483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.177483 (E_RNA) where: Base-Base interactions energy: -645.083 where: short stacking energy: -266.310 Base-Backbone interact. energy: 1.684 local terms energy: -279.779395 where: bonds (distance) C4'-P energy: -59.163 bonds (distance) P-C4' energy: -42.786 flat angles C4'-P-C4' energy: -52.560 flat angles P-C4'-P energy: -43.729 tors. eta vs tors. theta energy: -81.542 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: 4, replica: 3 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -935.369414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.369414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.369414 (E_RNA) where: Base-Base interactions energy: -536.458 where: short stacking energy: -243.233 Base-Backbone interact. energy: 0.564 local terms energy: -264.474488 where: bonds (distance) C4'-P energy: -48.568 bonds (distance) P-C4' energy: -44.306 flat angles C4'-P-C4' energy: -60.449 flat angles P-C4'-P energy: -41.209 tors. eta vs tors. theta energy: -69.942 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -848.609609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.609609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.409609 (E_RNA) where: Base-Base interactions energy: -456.196 where: short stacking energy: -203.855 Base-Backbone interact. energy: -0.793 local terms energy: -258.420454 where: bonds (distance) C4'-P energy: -51.382 bonds (distance) P-C4' energy: -47.971 flat angles C4'-P-C4' energy: -62.020 flat angles P-C4'-P energy: -35.904 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: 6, replica: 6 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -867.274661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.274661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.474661 (E_RNA) where: Base-Base interactions energy: -484.760 where: short stacking energy: -212.664 Base-Backbone interact. energy: -0.694 local terms energy: -245.020442 where: bonds (distance) C4'-P energy: -46.616 bonds (distance) P-C4' energy: -43.586 flat angles C4'-P-C4' energy: -48.242 flat angles P-C4'-P energy: -40.053 tors. eta vs tors. theta energy: -66.523 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: 7, replica: 1 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -835.419913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.419913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.619913 (E_RNA) where: Base-Base interactions energy: -466.519 where: short stacking energy: -198.582 Base-Backbone interact. energy: -1.717 local terms energy: -239.384162 where: bonds (distance) C4'-P energy: -46.871 bonds (distance) P-C4' energy: -50.187 flat angles C4'-P-C4' energy: -48.882 flat angles P-C4'-P energy: -42.941 tors. eta vs tors. theta energy: -50.503 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: 8, replica: 8 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -779.959872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.959872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.959872 (E_RNA) where: Base-Base interactions energy: -426.134 where: short stacking energy: -184.189 Base-Backbone interact. energy: -0.329 local terms energy: -218.496370 where: bonds (distance) C4'-P energy: -51.405 bonds (distance) P-C4' energy: -46.882 flat angles C4'-P-C4' energy: -46.787 flat angles P-C4'-P energy: -29.515 tors. eta vs tors. theta energy: -43.908 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: 9, replica: 2 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -799.121819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.121819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.121819 (E_RNA) where: Base-Base interactions energy: -467.161 where: short stacking energy: -195.073 Base-Backbone interact. energy: -1.637 local terms energy: -195.323556 where: bonds (distance) C4'-P energy: -39.340 bonds (distance) P-C4' energy: -33.703 flat angles C4'-P-C4' energy: -48.304 flat angles P-C4'-P energy: -24.906 tors. eta vs tors. theta energy: -49.071 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: 10, replica: 10 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -739.950505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.950505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.150505 (E_RNA) where: Base-Base interactions energy: -397.020 where: short stacking energy: -171.683 Base-Backbone interact. energy: -0.978 local terms energy: -205.152979 where: bonds (distance) C4'-P energy: -51.816 bonds (distance) P-C4' energy: -39.461 flat angles C4'-P-C4' energy: -42.769 flat angles P-C4'-P energy: -36.504 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: 4 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -1086.726417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.726417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.926417 (E_RNA) where: Base-Base interactions energy: -660.188 where: short stacking energy: -264.301 Base-Backbone interact. energy: -1.890 local terms energy: -287.848827 where: bonds (distance) C4'-P energy: -50.878 bonds (distance) P-C4' energy: -57.066 flat angles C4'-P-C4' energy: -61.958 flat angles P-C4'-P energy: -48.264 tors. eta vs tors. theta energy: -69.683 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: 2, replica: 7 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -1052.697878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.697878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.897878 (E_RNA) where: Base-Base interactions energy: -633.035 where: short stacking energy: -261.819 Base-Backbone interact. energy: -0.156 local terms energy: -282.706925 where: bonds (distance) C4'-P energy: -48.126 bonds (distance) P-C4' energy: -53.407 flat angles C4'-P-C4' energy: -63.176 flat angles P-C4'-P energy: -42.338 tors. eta vs tors. theta energy: -75.660 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: 3, replica: 9 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -1050.621548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.621548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.821548 (E_RNA) where: Base-Base interactions energy: -629.550 where: short stacking energy: -263.698 Base-Backbone interact. energy: 0.341 local terms energy: -284.612212 where: bonds (distance) C4'-P energy: -50.588 bonds (distance) P-C4' energy: -57.401 flat angles C4'-P-C4' energy: -59.863 flat angles P-C4'-P energy: -35.244 tors. eta vs tors. theta energy: -81.516 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -932.512268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.512268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.712268 (E_RNA) where: Base-Base interactions energy: -554.807 where: short stacking energy: -244.998 Base-Backbone interact. energy: -0.810 local terms energy: -240.095299 where: bonds (distance) C4'-P energy: -44.821 bonds (distance) P-C4' energy: -44.862 flat angles C4'-P-C4' energy: -51.374 flat angles P-C4'-P energy: -39.193 tors. eta vs tors. theta energy: -59.846 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -857.910386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.910386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.110386 (E_RNA) where: Base-Base interactions energy: -479.012 where: short stacking energy: -201.084 Base-Backbone interact. energy: -0.028 local terms energy: -242.069591 where: bonds (distance) C4'-P energy: -56.512 bonds (distance) P-C4' energy: -40.886 flat angles C4'-P-C4' energy: -52.991 flat angles P-C4'-P energy: -35.723 tors. eta vs tors. theta energy: -55.958 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: 6, replica: 6 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -900.467374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.467374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.667374 (E_RNA) where: Base-Base interactions energy: -490.121 where: short stacking energy: -220.103 Base-Backbone interact. energy: -0.318 local terms energy: -273.229032 where: bonds (distance) C4'-P energy: -59.909 bonds (distance) P-C4' energy: -55.496 flat angles C4'-P-C4' energy: -55.417 flat angles P-C4'-P energy: -38.532 tors. eta vs tors. theta energy: -63.876 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -834.229569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.229569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.229569 (E_RNA) where: Base-Base interactions energy: -454.443 where: short stacking energy: -209.783 Base-Backbone interact. energy: -1.011 local terms energy: -243.775623 where: bonds (distance) C4'-P energy: -46.600 bonds (distance) P-C4' energy: -46.284 flat angles C4'-P-C4' energy: -48.292 flat angles P-C4'-P energy: -39.806 tors. eta vs tors. theta energy: -62.793 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: 8, replica: 2 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -803.255278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.255278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.455278 (E_RNA) where: Base-Base interactions energy: -427.431 where: short stacking energy: -183.402 Base-Backbone interact. energy: -0.972 local terms energy: -238.052239 where: bonds (distance) C4'-P energy: -53.301 bonds (distance) P-C4' energy: -50.091 flat angles C4'-P-C4' energy: -44.730 flat angles P-C4'-P energy: -33.251 tors. eta vs tors. theta energy: -56.680 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: 9, replica: 8 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -808.217326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.217326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.217326 (E_RNA) where: Base-Base interactions energy: -453.086 where: short stacking energy: -201.984 Base-Backbone interact. energy: -1.469 local terms energy: -218.662581 where: bonds (distance) C4'-P energy: -36.767 bonds (distance) P-C4' energy: -45.720 flat angles C4'-P-C4' energy: -51.537 flat angles P-C4'-P energy: -34.642 tors. eta vs tors. theta energy: -49.996 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: 10, replica: 10 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -721.463114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.463114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.663114 (E_RNA) where: Base-Base interactions energy: -380.639 where: short stacking energy: -157.315 Base-Backbone interact. energy: -0.720 local terms energy: -203.304022 where: bonds (distance) C4'-P energy: -47.560 bonds (distance) P-C4' energy: -48.753 flat angles C4'-P-C4' energy: -42.756 flat angles P-C4'-P energy: -28.268 tors. eta vs tors. theta energy: -35.967 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -1093.498555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.498555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.698555 (E_RNA) where: Base-Base interactions energy: -659.813 where: short stacking energy: -257.348 Base-Backbone interact. energy: -2.198 local terms energy: -294.687234 where: bonds (distance) C4'-P energy: -57.122 bonds (distance) P-C4' energy: -59.595 flat angles C4'-P-C4' energy: -63.009 flat angles P-C4'-P energy: -40.883 tors. eta vs tors. theta energy: -74.079 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: 2, replica: 7 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -1056.461232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.461232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.661232 (E_RNA) where: Base-Base interactions energy: -629.170 where: short stacking energy: -248.639 Base-Backbone interact. energy: -3.610 local terms energy: -286.881997 where: bonds (distance) C4'-P energy: -57.128 bonds (distance) P-C4' energy: -57.917 flat angles C4'-P-C4' energy: -57.387 flat angles P-C4'-P energy: -46.179 tors. eta vs tors. theta energy: -68.271 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: 3, replica: 9 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -1054.785670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.785670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.985670 (E_RNA) where: Base-Base interactions energy: -631.846 where: short stacking energy: -247.340 Base-Backbone interact. energy: -0.954 local terms energy: -285.185653 where: bonds (distance) C4'-P energy: -40.467 bonds (distance) P-C4' energy: -55.031 flat angles C4'-P-C4' energy: -64.615 flat angles P-C4'-P energy: -44.853 tors. eta vs tors. theta energy: -80.220 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: 4, replica: 3 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -930.168724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.168724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.368724 (E_RNA) where: Base-Base interactions energy: -534.193 where: short stacking energy: -224.780 Base-Backbone interact. energy: -0.379 local terms energy: -258.796801 where: bonds (distance) C4'-P energy: -51.396 bonds (distance) P-C4' energy: -49.006 flat angles C4'-P-C4' energy: -48.878 flat angles P-C4'-P energy: -45.050 tors. eta vs tors. theta energy: -64.467 Dist. restrs. and SS energy: -136.800 (S_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: 142 Temperature: 1.100000 Total energy: -897.050197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.050197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.250197 (E_RNA) where: Base-Base interactions energy: -487.734 where: short stacking energy: -228.053 Base-Backbone interact. energy: -1.204 local terms energy: -271.312311 where: bonds (distance) C4'-P energy: -49.096 bonds (distance) P-C4' energy: -55.607 flat angles C4'-P-C4' energy: -60.985 flat angles P-C4'-P energy: -36.706 tors. eta vs tors. theta energy: -68.919 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: 6, replica: 5 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -855.363851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.363851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.163851 (E_RNA) where: Base-Base interactions energy: -486.488 where: short stacking energy: -198.153 Base-Backbone interact. energy: -0.172 local terms energy: -235.503188 where: bonds (distance) C4'-P energy: -46.142 bonds (distance) P-C4' energy: -45.521 flat angles C4'-P-C4' energy: -51.411 flat angles P-C4'-P energy: -34.499 tors. eta vs tors. theta energy: -57.929 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: 7, replica: 1 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -849.192215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.192215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.992215 (E_RNA) where: Base-Base interactions energy: -465.871 where: short stacking energy: -193.752 Base-Backbone interact. energy: -0.444 local terms energy: -249.677476 where: bonds (distance) C4'-P energy: -58.029 bonds (distance) P-C4' energy: -53.645 flat angles C4'-P-C4' energy: -53.913 flat angles P-C4'-P energy: -34.334 tors. eta vs tors. theta energy: -49.757 Dist. restrs. and SS energy: -133.200 (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: 142 Temperature: 1.250000 Total energy: -801.212036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.212036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.612036 (E_RNA) where: Base-Base interactions energy: -426.302 where: short stacking energy: -189.322 Base-Backbone interact. energy: 0.001 local terms energy: -245.310853 where: bonds (distance) C4'-P energy: -46.827 bonds (distance) P-C4' energy: -50.272 flat angles C4'-P-C4' energy: -53.521 flat angles P-C4'-P energy: -40.992 tors. eta vs tors. theta energy: -53.700 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -797.175876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.175876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.975876 (E_RNA) where: Base-Base interactions energy: -427.030 where: short stacking energy: -171.474 Base-Backbone interact. energy: -0.393 local terms energy: -236.552896 where: bonds (distance) C4'-P energy: -55.944 bonds (distance) P-C4' energy: -41.903 flat angles C4'-P-C4' energy: -53.721 flat angles P-C4'-P energy: -38.989 tors. eta vs tors. theta energy: -45.995 Dist. restrs. and SS energy: -133.200 (S_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: 142 Temperature: 1.350000 Total energy: -714.815672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.815672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.615672 (E_RNA) where: Base-Base interactions energy: -384.833 where: short stacking energy: -174.839 Base-Backbone interact. energy: 3.193 local terms energy: -199.976176 where: bonds (distance) C4'-P energy: -39.024 bonds (distance) P-C4' energy: -45.797 flat angles C4'-P-C4' energy: -47.237 flat angles P-C4'-P energy: -32.639 tors. eta vs tors. theta energy: -35.278 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: 1, replica: 4 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -1116.578900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.578900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.778900 (E_RNA) where: Base-Base interactions energy: -695.781 where: short stacking energy: -276.013 Base-Backbone interact. energy: -0.802 local terms energy: -283.195904 where: bonds (distance) C4'-P energy: -55.888 bonds (distance) P-C4' energy: -51.213 flat angles C4'-P-C4' energy: -60.323 flat angles P-C4'-P energy: -42.599 tors. eta vs tors. theta energy: -73.172 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: 2, replica: 9 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -1070.022090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.022090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.222090 (E_RNA) where: Base-Base interactions energy: -641.970 where: short stacking energy: -258.649 Base-Backbone interact. energy: 0.156 local terms energy: -291.408507 where: bonds (distance) C4'-P energy: -54.353 bonds (distance) P-C4' energy: -59.927 flat angles C4'-P-C4' energy: -58.297 flat angles P-C4'-P energy: -38.964 tors. eta vs tors. theta energy: -79.868 Dist. restrs. and SS energy: -136.800 (S_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: 143 Temperature: 1.000000 Total energy: -1046.625741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.625741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.225741 (E_RNA) where: Base-Base interactions energy: -627.996 where: short stacking energy: -244.084 Base-Backbone interact. energy: -1.417 local terms energy: -285.812891 where: bonds (distance) C4'-P energy: -51.158 bonds (distance) P-C4' energy: -54.741 flat angles C4'-P-C4' energy: -64.739 flat angles P-C4'-P energy: -40.263 tors. eta vs tors. theta energy: -74.912 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: 4, replica: 3 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -905.097226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.097226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.297226 (E_RNA) where: Base-Base interactions energy: -512.466 where: short stacking energy: -226.958 Base-Backbone interact. energy: -0.077 local terms energy: -255.754342 where: bonds (distance) C4'-P energy: -52.009 bonds (distance) P-C4' energy: -47.293 flat angles C4'-P-C4' energy: -58.170 flat angles P-C4'-P energy: -29.841 tors. eta vs tors. theta energy: -68.442 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: 5, replica: 6 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -888.192198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.192198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.392198 (E_RNA) where: Base-Base interactions energy: -493.319 where: short stacking energy: -213.249 Base-Backbone interact. energy: 0.258 local terms energy: -267.331246 where: bonds (distance) C4'-P energy: -52.381 bonds (distance) P-C4' energy: -50.816 flat angles C4'-P-C4' energy: -63.067 flat angles P-C4'-P energy: -44.975 tors. eta vs tors. theta energy: -56.092 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: 143 Temperature: 1.150000 Total energy: -867.606938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.606938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.606938 (E_RNA) where: Base-Base interactions energy: -475.923 where: short stacking energy: -214.949 Base-Backbone interact. energy: -1.523 local terms energy: -255.160322 where: bonds (distance) C4'-P energy: -50.028 bonds (distance) P-C4' energy: -52.972 flat angles C4'-P-C4' energy: -51.240 flat angles P-C4'-P energy: -39.567 tors. eta vs tors. theta energy: -61.354 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: 7, replica: 5 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -826.806699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.806699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.206699 (E_RNA) where: Base-Base interactions energy: -456.478 where: short stacking energy: -194.731 Base-Backbone interact. energy: 1.951 local terms energy: -242.679165 where: bonds (distance) C4'-P energy: -46.124 bonds (distance) P-C4' energy: -53.346 flat angles C4'-P-C4' energy: -57.637 flat angles P-C4'-P energy: -27.676 tors. eta vs tors. theta energy: -57.896 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -814.719716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.719716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.919716 (E_RNA) where: Base-Base interactions energy: -447.262 where: short stacking energy: -176.397 Base-Backbone interact. energy: -1.653 local terms energy: -229.004583 where: bonds (distance) C4'-P energy: -56.207 bonds (distance) P-C4' energy: -47.250 flat angles C4'-P-C4' energy: -42.118 flat angles P-C4'-P energy: -31.230 tors. eta vs tors. theta energy: -52.198 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: 9, replica: 2 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -757.543992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.543992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.543992 (E_RNA) where: Base-Base interactions energy: -404.726 where: short stacking energy: -177.959 Base-Backbone interact. energy: -0.370 local terms energy: -217.448428 where: bonds (distance) C4'-P energy: -31.779 bonds (distance) P-C4' energy: -49.034 flat angles C4'-P-C4' energy: -54.683 flat angles P-C4'-P energy: -28.573 tors. eta vs tors. theta energy: -53.379 Dist. restrs. and SS energy: -135.000 (S_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: 143 Temperature: 1.350000 Total energy: -730.611632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.611632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.211632 (E_RNA) where: Base-Base interactions energy: -390.894 where: short stacking energy: -164.752 Base-Backbone interact. energy: -1.158 local terms energy: -207.159185 where: bonds (distance) C4'-P energy: -39.630 bonds (distance) P-C4' energy: -43.532 flat angles C4'-P-C4' energy: -55.526 flat angles P-C4'-P energy: -26.491 tors. eta vs tors. theta energy: -41.981 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -1112.055766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.055766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.255766 (E_RNA) where: Base-Base interactions energy: -683.535 where: short stacking energy: -281.627 Base-Backbone interact. energy: -3.025 local terms energy: -288.695660 where: bonds (distance) C4'-P energy: -55.171 bonds (distance) P-C4' energy: -48.444 flat angles C4'-P-C4' energy: -62.563 flat angles P-C4'-P energy: -49.014 tors. eta vs tors. theta energy: -73.504 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: 2, replica: 9 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -1080.560301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.560301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.560301 (E_RNA) where: Base-Base interactions energy: -648.532 where: short stacking energy: -260.268 Base-Backbone interact. energy: -2.621 local terms energy: -294.407847 where: bonds (distance) C4'-P energy: -56.832 bonds (distance) P-C4' energy: -59.172 flat angles C4'-P-C4' energy: -64.833 flat angles P-C4'-P energy: -36.202 tors. eta vs tors. theta energy: -77.369 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: 3, replica: 7 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -1036.866538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.866538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.066538 (E_RNA) where: Base-Base interactions energy: -620.576 where: short stacking energy: -250.056 Base-Backbone interact. energy: -1.902 local terms energy: -277.588998 where: bonds (distance) C4'-P energy: -55.368 bonds (distance) P-C4' energy: -51.367 flat angles C4'-P-C4' energy: -56.069 flat angles P-C4'-P energy: -39.717 tors. eta vs tors. theta energy: -75.068 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: 4, replica: 3 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -908.111340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.111340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.311340 (E_RNA) where: Base-Base interactions energy: -513.059 where: short stacking energy: -230.101 Base-Backbone interact. energy: -0.392 local terms energy: -257.859894 where: bonds (distance) C4'-P energy: -51.813 bonds (distance) P-C4' energy: -52.081 flat angles C4'-P-C4' energy: -55.520 flat angles P-C4'-P energy: -31.515 tors. eta vs tors. theta energy: -66.930 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: 5, replica: 6 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -899.194390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.194390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.994390 (E_RNA) where: Base-Base interactions energy: -518.207 where: short stacking energy: -225.491 Base-Backbone interact. energy: -0.098 local terms energy: -247.689385 where: bonds (distance) C4'-P energy: -50.421 bonds (distance) P-C4' energy: -51.431 flat angles C4'-P-C4' energy: -50.510 flat angles P-C4'-P energy: -31.572 tors. eta vs tors. theta energy: -63.755 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: 6, replica: 1 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -841.509081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.509081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.309081 (E_RNA) where: Base-Base interactions energy: -463.119 where: short stacking energy: -203.042 Base-Backbone interact. energy: -0.988 local terms energy: -244.201974 where: bonds (distance) C4'-P energy: -47.654 bonds (distance) P-C4' energy: -45.507 flat angles C4'-P-C4' energy: -56.074 flat angles P-C4'-P energy: -36.448 tors. eta vs tors. theta energy: -58.519 Dist. restrs. and SS energy: -133.200 (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: 144 Temperature: 1.200000 Total energy: -839.458906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.458906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.658906 (E_RNA) where: Base-Base interactions energy: -450.705 where: short stacking energy: -190.819 Base-Backbone interact. energy: 0.012 local terms energy: -251.965402 where: bonds (distance) C4'-P energy: -48.491 bonds (distance) P-C4' energy: -50.903 flat angles C4'-P-C4' energy: -58.003 flat angles P-C4'-P energy: -39.403 tors. eta vs tors. theta energy: -55.165 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -805.968863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.968863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.968863 (E_RNA) where: Base-Base interactions energy: -451.499 where: short stacking energy: -196.910 Base-Backbone interact. energy: 2.284 local terms energy: -221.753591 where: bonds (distance) C4'-P energy: -53.735 bonds (distance) P-C4' energy: -41.689 flat angles C4'-P-C4' energy: -50.497 flat angles P-C4'-P energy: -22.828 tors. eta vs tors. theta energy: -53.005 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: 9, replica: 10 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -794.065100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.065100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.865100 (E_RNA) where: Base-Base interactions energy: -420.884 where: short stacking energy: -181.742 Base-Backbone interact. energy: -0.599 local terms energy: -239.381937 where: bonds (distance) C4'-P energy: -47.472 bonds (distance) P-C4' energy: -59.422 flat angles C4'-P-C4' energy: -53.682 flat angles P-C4'-P energy: -24.919 tors. eta vs tors. theta energy: -53.886 Dist. restrs. and SS energy: -133.200 (S_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: 144 Temperature: 1.350000 Total energy: -737.303893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.303893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.303893 (E_RNA) where: Base-Base interactions energy: -385.915 where: short stacking energy: -154.100 Base-Backbone interact. energy: -1.027 local terms energy: -215.362417 where: bonds (distance) C4'-P energy: -52.897 bonds (distance) P-C4' energy: -50.489 flat angles C4'-P-C4' energy: -48.400 flat angles P-C4'-P energy: -21.053 tors. eta vs tors. theta energy: -42.524 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: 1, replica: 4 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -1111.724226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.724226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.524226 (E_RNA) where: Base-Base interactions energy: -678.954 where: short stacking energy: -263.539 Base-Backbone interact. energy: -1.990 local terms energy: -297.579653 where: bonds (distance) C4'-P energy: -54.147 bonds (distance) P-C4' energy: -54.904 flat angles C4'-P-C4' energy: -66.891 flat angles P-C4'-P energy: -46.808 tors. eta vs tors. theta energy: -74.830 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: 2, replica: 9 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -1070.190246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.190246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.390246 (E_RNA) where: Base-Base interactions energy: -650.007 where: short stacking energy: -266.425 Base-Backbone interact. energy: -0.129 local terms energy: -283.254025 where: bonds (distance) C4'-P energy: -49.110 bonds (distance) P-C4' energy: -61.842 flat angles C4'-P-C4' energy: -50.649 flat angles P-C4'-P energy: -42.717 tors. eta vs tors. theta energy: -78.936 Dist. restrs. and SS energy: -136.800 (S_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: 145 Temperature: 1.000000 Total energy: -1026.576837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.576837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.376837 (E_RNA) where: Base-Base interactions energy: -616.988 where: short stacking energy: -231.799 Base-Backbone interact. energy: -0.222 local terms energy: -276.167076 where: bonds (distance) C4'-P energy: -52.456 bonds (distance) P-C4' energy: -57.555 flat angles C4'-P-C4' energy: -62.192 flat angles P-C4'-P energy: -37.335 tors. eta vs tors. theta energy: -66.629 Dist. restrs. and SS energy: -133.200 (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: 145 Temperature: 1.050000 Total energy: -919.783251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.783251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.983251 (E_RNA) where: Base-Base interactions energy: -515.826 where: short stacking energy: -210.828 Base-Backbone interact. energy: -1.249 local terms energy: -265.908166 where: bonds (distance) C4'-P energy: -44.431 bonds (distance) P-C4' energy: -57.461 flat angles C4'-P-C4' energy: -56.184 flat angles P-C4'-P energy: -44.418 tors. eta vs tors. theta energy: -63.414 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: 5, replica: 6 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -901.177718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.177718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.177718 (E_RNA) where: Base-Base interactions energy: -508.450 where: short stacking energy: -221.729 Base-Backbone interact. energy: 0.811 local terms energy: -258.539127 where: bonds (distance) C4'-P energy: -53.483 bonds (distance) P-C4' energy: -51.440 flat angles C4'-P-C4' energy: -57.065 flat angles P-C4'-P energy: -34.067 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: 6, replica: 1 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -866.747699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.747699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.547699 (E_RNA) where: Base-Base interactions energy: -506.600 where: short stacking energy: -222.221 Base-Backbone interact. energy: -0.490 local terms energy: -226.457469 where: bonds (distance) C4'-P energy: -36.182 bonds (distance) P-C4' energy: -51.376 flat angles C4'-P-C4' energy: -49.479 flat angles P-C4'-P energy: -30.544 tors. eta vs tors. theta energy: -58.876 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: 7, replica: 8 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -799.679617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.679617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.079617 (E_RNA) where: Base-Base interactions energy: -411.706 where: short stacking energy: -190.848 Base-Backbone interact. energy: 0.154 local terms energy: -258.528064 where: bonds (distance) C4'-P energy: -49.332 bonds (distance) P-C4' energy: -55.377 flat angles C4'-P-C4' energy: -62.150 flat angles P-C4'-P energy: -34.569 tors. eta vs tors. theta energy: -57.100 Dist. restrs. and SS energy: -129.600 (S_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: 145 Temperature: 1.250000 Total energy: -765.371726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.371726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.171726 (E_RNA) where: Base-Base interactions energy: -423.559 where: short stacking energy: -168.463 Base-Backbone interact. energy: -1.570 local terms energy: -207.042675 where: bonds (distance) C4'-P energy: -37.361 bonds (distance) P-C4' energy: -54.399 flat angles C4'-P-C4' energy: -48.151 flat angles P-C4'-P energy: -24.226 tors. eta vs tors. theta energy: -42.905 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -785.536692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.536692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.536692 (E_RNA) where: Base-Base interactions energy: -414.429 where: short stacking energy: -190.027 Base-Backbone interact. energy: 3.686 local terms energy: -239.794057 where: bonds (distance) C4'-P energy: -53.417 bonds (distance) P-C4' energy: -40.827 flat angles C4'-P-C4' energy: -48.772 flat angles P-C4'-P energy: -41.110 tors. eta vs tors. theta energy: -55.668 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: 10, replica: 2 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -738.667187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.667187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.467187 (E_RNA) where: Base-Base interactions energy: -408.831 where: short stacking energy: -166.908 Base-Backbone interact. energy: -1.364 local terms energy: -195.272328 where: bonds (distance) C4'-P energy: -43.401 bonds (distance) P-C4' energy: -46.330 flat angles C4'-P-C4' energy: -42.660 flat angles P-C4'-P energy: -26.338 tors. eta vs tors. theta energy: -36.544 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: 1, replica: 4 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -1116.260379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.260379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.260379 (E_RNA) where: Base-Base interactions energy: -685.516 where: short stacking energy: -264.695 Base-Backbone interact. energy: -1.348 local terms energy: -294.396322 where: bonds (distance) C4'-P energy: -54.832 bonds (distance) P-C4' energy: -55.262 flat angles C4'-P-C4' energy: -64.019 flat angles P-C4'-P energy: -45.985 tors. eta vs tors. theta energy: -74.299 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: 9 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -1096.855479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.855479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.655479 (E_RNA) where: Base-Base interactions energy: -657.925 where: short stacking energy: -276.821 Base-Backbone interact. energy: -0.100 local terms energy: -305.630501 where: bonds (distance) C4'-P energy: -65.534 bonds (distance) P-C4' energy: -59.801 flat angles C4'-P-C4' energy: -57.289 flat angles P-C4'-P energy: -40.806 tors. eta vs tors. theta energy: -82.200 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: 3, replica: 7 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -1013.942904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.942904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.142904 (E_RNA) where: Base-Base interactions energy: -615.627 where: short stacking energy: -245.625 Base-Backbone interact. energy: 1.670 local terms energy: -263.185688 where: bonds (distance) C4'-P energy: -47.512 bonds (distance) P-C4' energy: -55.598 flat angles C4'-P-C4' energy: -52.746 flat angles P-C4'-P energy: -40.327 tors. eta vs tors. theta energy: -67.003 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: 4, replica: 3 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -918.822022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.822022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.022022 (E_RNA) where: Base-Base interactions energy: -512.826 where: short stacking energy: -233.175 Base-Backbone interact. energy: -0.670 local terms energy: -268.525322 where: bonds (distance) C4'-P energy: -45.308 bonds (distance) P-C4' energy: -59.885 flat angles C4'-P-C4' energy: -65.712 flat angles P-C4'-P energy: -33.650 tors. eta vs tors. theta energy: -63.970 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: 5, replica: 6 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -897.947198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.947198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.547198 (E_RNA) where: Base-Base interactions energy: -507.078 where: short stacking energy: -220.002 Base-Backbone interact. energy: -0.398 local terms energy: -259.070560 where: bonds (distance) C4'-P energy: -53.428 bonds (distance) P-C4' energy: -60.448 flat angles C4'-P-C4' energy: -56.855 flat angles P-C4'-P energy: -32.434 tors. eta vs tors. theta energy: -55.906 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -836.811519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.811519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.011519 (E_RNA) where: Base-Base interactions energy: -454.260 where: short stacking energy: -197.651 Base-Backbone interact. energy: -1.560 local terms energy: -244.191421 where: bonds (distance) C4'-P energy: -59.013 bonds (distance) P-C4' energy: -56.430 flat angles C4'-P-C4' energy: -52.322 flat angles P-C4'-P energy: -21.683 tors. eta vs tors. theta energy: -54.745 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: 7, replica: 8 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -853.083949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.083949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.083949 (E_RNA) where: Base-Base interactions energy: -465.564 where: short stacking energy: -207.462 Base-Backbone interact. energy: -0.535 local terms energy: -251.985043 where: bonds (distance) C4'-P energy: -49.878 bonds (distance) P-C4' energy: -51.128 flat angles C4'-P-C4' energy: -54.865 flat angles P-C4'-P energy: -34.772 tors. eta vs tors. theta energy: -61.342 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: 10 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -798.033661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.033661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.833661 (E_RNA) where: Base-Base interactions energy: -453.809 where: short stacking energy: -180.268 Base-Backbone interact. energy: -1.167 local terms energy: -209.857561 where: bonds (distance) C4'-P energy: -40.462 bonds (distance) P-C4' energy: -52.518 flat angles C4'-P-C4' energy: -45.946 flat angles P-C4'-P energy: -27.442 tors. eta vs tors. theta energy: -43.489 Dist. restrs. and SS energy: -133.200 (S_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: 146 Temperature: 1.300000 Total energy: -787.418753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.418753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.618753 (E_RNA) where: Base-Base interactions energy: -434.913 where: short stacking energy: -181.351 Base-Backbone interact. energy: -1.983 local terms energy: -213.722531 where: bonds (distance) C4'-P energy: -45.001 bonds (distance) P-C4' energy: -46.606 flat angles C4'-P-C4' energy: -47.231 flat angles P-C4'-P energy: -26.845 tors. eta vs tors. theta energy: -48.039 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: 10, replica: 5 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -742.416325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.416325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.016325 (E_RNA) where: Base-Base interactions energy: -402.080 where: short stacking energy: -173.629 Base-Backbone interact. energy: 1.639 local terms energy: -210.574412 where: bonds (distance) C4'-P energy: -49.727 bonds (distance) P-C4' energy: -50.540 flat angles C4'-P-C4' energy: -46.601 flat angles P-C4'-P energy: -20.726 tors. eta vs tors. theta energy: -42.980 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: 1, replica: 4 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -1098.995559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.995559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.995559 (E_RNA) where: Base-Base interactions energy: -663.985 where: short stacking energy: -284.191 Base-Backbone interact. energy: -2.943 local terms energy: -297.068364 where: bonds (distance) C4'-P energy: -52.366 bonds (distance) P-C4' energy: -54.766 flat angles C4'-P-C4' energy: -67.420 flat angles P-C4'-P energy: -42.247 tors. eta vs tors. theta energy: -80.269 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: 2, replica: 9 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -1085.852302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.852302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.052302 (E_RNA) where: Base-Base interactions energy: -664.225 where: short stacking energy: -280.804 Base-Backbone interact. energy: -1.340 local terms energy: -283.487325 where: bonds (distance) C4'-P energy: -42.323 bonds (distance) P-C4' energy: -51.436 flat angles C4'-P-C4' energy: -62.931 flat angles P-C4'-P energy: -40.509 tors. eta vs tors. theta energy: -86.288 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: 3, replica: 7 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -1018.661629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.661629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.861629 (E_RNA) where: Base-Base interactions energy: -612.641 where: short stacking energy: -246.980 Base-Backbone interact. energy: -1.006 local terms energy: -268.214795 where: bonds (distance) C4'-P energy: -55.800 bonds (distance) P-C4' energy: -45.039 flat angles C4'-P-C4' energy: -61.129 flat angles P-C4'-P energy: -35.078 tors. eta vs tors. theta energy: -71.169 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: 4, replica: 6 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -929.121533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.121533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.721533 (E_RNA) where: Base-Base interactions energy: -527.706 where: short stacking energy: -220.622 Base-Backbone interact. energy: -2.561 local terms energy: -267.453999 where: bonds (distance) C4'-P energy: -56.499 bonds (distance) P-C4' energy: -49.708 flat angles C4'-P-C4' energy: -58.924 flat angles P-C4'-P energy: -38.448 tors. eta vs tors. theta energy: -63.874 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: 5, replica: 3 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -902.749220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.749220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.549220 (E_RNA) where: Base-Base interactions energy: -509.436 where: short stacking energy: -218.567 Base-Backbone interact. energy: -1.446 local terms energy: -258.666890 where: bonds (distance) C4'-P energy: -45.216 bonds (distance) P-C4' energy: -54.259 flat angles C4'-P-C4' energy: -58.400 flat angles P-C4'-P energy: -33.323 tors. eta vs tors. theta energy: -67.469 Dist. restrs. and SS energy: -133.200 (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: 147 Temperature: 1.150000 Total energy: -836.243915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.243915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.443915 (E_RNA) where: Base-Base interactions energy: -456.889 where: short stacking energy: -199.260 Base-Backbone interact. energy: -0.571 local terms energy: -241.983860 where: bonds (distance) C4'-P energy: -53.187 bonds (distance) P-C4' energy: -50.449 flat angles C4'-P-C4' energy: -52.581 flat angles P-C4'-P energy: -28.639 tors. eta vs tors. theta energy: -57.129 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: 8 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -816.453098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.453098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.053098 (E_RNA) where: Base-Base interactions energy: -450.810 where: short stacking energy: -195.452 Base-Backbone interact. energy: 0.016 local terms energy: -234.259428 where: bonds (distance) C4'-P energy: -46.116 bonds (distance) P-C4' energy: -52.679 flat angles C4'-P-C4' energy: -45.002 flat angles P-C4'-P energy: -34.532 tors. eta vs tors. theta energy: -55.932 Dist. restrs. and SS energy: -131.400 (S_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: 147 Temperature: 1.250000 Total energy: -825.442934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.442934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.442934 (E_RNA) where: Base-Base interactions energy: -467.003 where: short stacking energy: -183.380 Base-Backbone interact. energy: -1.006 local terms energy: -222.434673 where: bonds (distance) C4'-P energy: -36.233 bonds (distance) P-C4' energy: -48.421 flat angles C4'-P-C4' energy: -54.816 flat angles P-C4'-P energy: -26.581 tors. eta vs tors. theta energy: -56.384 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: 2 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -806.828738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.828738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.628738 (E_RNA) where: Base-Base interactions energy: -442.306 where: short stacking energy: -181.414 Base-Backbone interact. energy: -0.661 local terms energy: -230.661525 where: bonds (distance) C4'-P energy: -52.764 bonds (distance) P-C4' energy: -41.836 flat angles C4'-P-C4' energy: -44.048 flat angles P-C4'-P energy: -37.764 tors. eta vs tors. theta energy: -54.250 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -737.181738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.181738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.181738 (E_RNA) where: Base-Base interactions energy: -399.860 where: short stacking energy: -153.694 Base-Backbone interact. energy: 0.240 local terms energy: -211.562494 where: bonds (distance) C4'-P energy: -51.909 bonds (distance) P-C4' energy: -52.178 flat angles C4'-P-C4' energy: -45.730 flat angles P-C4'-P energy: -26.294 tors. eta vs tors. theta energy: -35.451 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -1098.771692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.771692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.971692 (E_RNA) where: Base-Base interactions energy: -659.220 where: short stacking energy: -264.507 Base-Backbone interact. energy: -0.890 local terms energy: -301.861834 where: bonds (distance) C4'-P energy: -59.727 bonds (distance) P-C4' energy: -57.572 flat angles C4'-P-C4' energy: -61.671 flat angles P-C4'-P energy: -42.035 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: 4 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -1064.306708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.306708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.506708 (E_RNA) where: Base-Base interactions energy: -649.722 where: short stacking energy: -247.547 Base-Backbone interact. energy: -3.988 local terms energy: -273.797233 where: bonds (distance) C4'-P energy: -53.778 bonds (distance) P-C4' energy: -52.956 flat angles C4'-P-C4' energy: -63.112 flat angles P-C4'-P energy: -33.939 tors. eta vs tors. theta energy: -70.012 Dist. restrs. and SS energy: -136.800 (S_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: 148 Temperature: 1.000000 Total energy: -1018.469402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.469402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.069402 (E_RNA) where: Base-Base interactions energy: -614.670 where: short stacking energy: -261.308 Base-Backbone interact. energy: -2.929 local terms energy: -269.471010 where: bonds (distance) C4'-P energy: -63.056 bonds (distance) P-C4' energy: -51.163 flat angles C4'-P-C4' energy: -58.831 flat angles P-C4'-P energy: -28.377 tors. eta vs tors. theta energy: -68.044 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -927.498093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.498093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.698093 (E_RNA) where: Base-Base interactions energy: -518.202 where: short stacking energy: -214.177 Base-Backbone interact. energy: -0.569 local terms energy: -271.927750 where: bonds (distance) C4'-P energy: -47.056 bonds (distance) P-C4' energy: -58.898 flat angles C4'-P-C4' energy: -55.288 flat angles P-C4'-P energy: -44.273 tors. eta vs tors. theta energy: -66.413 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -906.057760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.057760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.057760 (E_RNA) where: Base-Base interactions energy: -509.722 where: short stacking energy: -220.821 Base-Backbone interact. energy: 2.579 local terms energy: -263.915478 where: bonds (distance) C4'-P energy: -57.764 bonds (distance) P-C4' energy: -61.468 flat angles C4'-P-C4' energy: -55.463 flat angles P-C4'-P energy: -30.530 tors. eta vs tors. theta energy: -58.690 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. 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: -867.509671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.509671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.509671 (E_RNA) where: Base-Base interactions energy: -477.309 where: short stacking energy: -209.665 Base-Backbone interact. energy: 0.465 local terms energy: -255.666082 where: bonds (distance) C4'-P energy: -51.079 bonds (distance) P-C4' energy: -49.790 flat angles C4'-P-C4' energy: -60.918 flat angles P-C4'-P energy: -37.139 tors. eta vs tors. theta energy: -56.741 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: 7, replica: 8 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -850.466776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.466776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.466776 (E_RNA) where: Base-Base interactions energy: -476.179 where: short stacking energy: -215.823 Base-Backbone interact. energy: -1.031 local terms energy: -238.257638 where: bonds (distance) C4'-P energy: -46.796 bonds (distance) P-C4' energy: -52.920 flat angles C4'-P-C4' energy: -47.722 flat angles P-C4'-P energy: -32.673 tors. eta vs tors. theta energy: -58.146 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: 8, replica: 10 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -808.328785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.328785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.328785 (E_RNA) where: Base-Base interactions energy: -423.805 where: short stacking energy: -166.888 Base-Backbone interact. energy: -1.323 local terms energy: -248.200714 where: bonds (distance) C4'-P energy: -51.404 bonds (distance) P-C4' energy: -49.925 flat angles C4'-P-C4' energy: -52.436 flat angles P-C4'-P energy: -41.875 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: 9, replica: 2 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -794.388118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.388118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.388118 (E_RNA) where: Base-Base interactions energy: -445.085 where: short stacking energy: -202.437 Base-Backbone interact. energy: -0.566 local terms energy: -213.737004 where: bonds (distance) C4'-P energy: -39.033 bonds (distance) P-C4' energy: -42.213 flat angles C4'-P-C4' energy: -41.135 flat angles P-C4'-P energy: -27.774 tors. eta vs tors. theta energy: -63.581 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -756.714454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.714454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.914454 (E_RNA) where: Base-Base interactions energy: -403.404 where: short stacking energy: -163.656 Base-Backbone interact. energy: -0.136 local terms energy: -216.374643 where: bonds (distance) C4'-P energy: -52.583 bonds (distance) P-C4' energy: -42.640 flat angles C4'-P-C4' energy: -48.986 flat angles P-C4'-P energy: -28.608 tors. eta vs tors. theta energy: -43.557 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: 1, replica: 9 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -1105.977193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.977193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.777193 (E_RNA) where: Base-Base interactions energy: -664.671 where: short stacking energy: -269.759 Base-Backbone interact. energy: 2.034 local terms energy: -310.140575 where: bonds (distance) C4'-P energy: -57.436 bonds (distance) P-C4' energy: -58.749 flat angles C4'-P-C4' energy: -62.016 flat angles P-C4'-P energy: -51.474 tors. eta vs tors. theta energy: -80.465 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: 4 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -1077.839705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.839705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.839705 (E_RNA) where: Base-Base interactions energy: -656.405 where: short stacking energy: -257.609 Base-Backbone interact. energy: -3.058 local terms energy: -283.377093 where: bonds (distance) C4'-P energy: -56.063 bonds (distance) P-C4' energy: -60.161 flat angles C4'-P-C4' energy: -59.606 flat angles P-C4'-P energy: -36.956 tors. eta vs tors. theta energy: -70.592 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: 3, replica: 7 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -1023.461366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.461366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.661366 (E_RNA) where: Base-Base interactions energy: -599.636 where: short stacking energy: -259.751 Base-Backbone interact. energy: 0.477 local terms energy: -287.502345 where: bonds (distance) C4'-P energy: -54.653 bonds (distance) P-C4' energy: -62.452 flat angles C4'-P-C4' energy: -55.847 flat angles P-C4'-P energy: -36.064 tors. eta vs tors. theta energy: -78.487 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: 4, replica: 6 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -933.290836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.290836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.090836 (E_RNA) where: Base-Base interactions energy: -527.124 where: short stacking energy: -243.525 Base-Backbone interact. energy: -0.177 local terms energy: -272.789740 where: bonds (distance) C4'-P energy: -60.518 bonds (distance) P-C4' energy: -42.615 flat angles C4'-P-C4' energy: -55.172 flat angles P-C4'-P energy: -42.177 tors. eta vs tors. theta energy: -72.308 Dist. restrs. and SS energy: -133.200 (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: 149 Temperature: 1.100000 Total energy: -906.688757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.688757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.688757 (E_RNA) where: Base-Base interactions energy: -515.550 where: short stacking energy: -213.584 Base-Backbone interact. energy: -0.596 local terms energy: -255.543473 where: bonds (distance) C4'-P energy: -53.273 bonds (distance) P-C4' energy: -52.658 flat angles C4'-P-C4' energy: -54.359 flat angles P-C4'-P energy: -35.956 tors. eta vs tors. theta energy: -59.297 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: 6, replica: 1 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -886.196516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.196516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.596516 (E_RNA) where: Base-Base interactions energy: -486.959 where: short stacking energy: -218.170 Base-Backbone interact. energy: -0.929 local terms energy: -268.708995 where: bonds (distance) C4'-P energy: -48.575 bonds (distance) P-C4' energy: -61.450 flat angles C4'-P-C4' energy: -49.417 flat angles P-C4'-P energy: -46.202 tors. eta vs tors. theta energy: -63.065 Dist. restrs. and SS energy: -129.600 (S_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: 149 Temperature: 1.200000 Total energy: -855.146294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.146294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.346294 (E_RNA) where: Base-Base interactions energy: -459.374 where: short stacking energy: -206.857 Base-Backbone interact. energy: 0.462 local terms energy: -259.434019 where: bonds (distance) C4'-P energy: -46.803 bonds (distance) P-C4' energy: -55.129 flat angles C4'-P-C4' energy: -58.722 flat angles P-C4'-P energy: -35.856 tors. eta vs tors. theta energy: -62.924 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: 8, replica: 2 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -841.439275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.439275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.439275 (E_RNA) where: Base-Base interactions energy: -461.978 where: short stacking energy: -217.608 Base-Backbone interact. energy: -0.253 local terms energy: -244.207642 where: bonds (distance) C4'-P energy: -47.967 bonds (distance) P-C4' energy: -50.630 flat angles C4'-P-C4' energy: -55.740 flat angles P-C4'-P energy: -30.235 tors. eta vs tors. theta energy: -59.636 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: 9, replica: 10 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -787.852283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.852283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.852283 (E_RNA) where: Base-Base interactions energy: -428.837 where: short stacking energy: -190.846 Base-Backbone interact. energy: -0.796 local terms energy: -223.218330 where: bonds (distance) C4'-P energy: -50.409 bonds (distance) P-C4' energy: -45.299 flat angles C4'-P-C4' energy: -52.391 flat angles P-C4'-P energy: -20.944 tors. eta vs tors. theta energy: -54.175 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: 10, replica: 5 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -745.428038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.428038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.028038 (E_RNA) where: Base-Base interactions energy: -401.399 where: short stacking energy: -157.056 Base-Backbone interact. energy: 1.703 local terms energy: -214.332412 where: bonds (distance) C4'-P energy: -50.219 bonds (distance) P-C4' energy: -59.570 flat angles C4'-P-C4' energy: -46.725 flat angles P-C4'-P energy: -15.473 tors. eta vs tors. theta energy: -42.345 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -1097.111075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.111075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.311075 (E_RNA) where: Base-Base interactions energy: -666.463 where: short stacking energy: -278.607 Base-Backbone interact. energy: 0.156 local terms energy: -294.004435 where: bonds (distance) C4'-P energy: -50.736 bonds (distance) P-C4' energy: -52.135 flat angles C4'-P-C4' energy: -63.517 flat angles P-C4'-P energy: -40.994 tors. eta vs tors. theta energy: -86.623 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -1078.150019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.150019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.950019 (E_RNA) where: Base-Base interactions energy: -647.175 where: short stacking energy: -255.602 Base-Backbone interact. energy: 1.066 local terms energy: -298.841868 where: bonds (distance) C4'-P energy: -55.896 bonds (distance) P-C4' energy: -54.866 flat angles C4'-P-C4' energy: -67.993 flat angles P-C4'-P energy: -39.551 tors. eta vs tors. theta energy: -80.536 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: 7 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -1017.825790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.825790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.825790 (E_RNA) where: Base-Base interactions energy: -597.941 where: short stacking energy: -254.941 Base-Backbone interact. energy: -1.685 local terms energy: -283.199844 where: bonds (distance) C4'-P energy: -59.038 bonds (distance) P-C4' energy: -43.758 flat angles C4'-P-C4' energy: -58.597 flat angles P-C4'-P energy: -42.679 tors. eta vs tors. theta energy: -79.128 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -922.110357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.110357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.310357 (E_RNA) where: Base-Base interactions energy: -510.564 where: short stacking energy: -237.542 Base-Backbone interact. energy: -0.449 local terms energy: -274.297500 where: bonds (distance) C4'-P energy: -53.091 bonds (distance) P-C4' energy: -48.940 flat angles C4'-P-C4' energy: -64.235 flat angles P-C4'-P energy: -37.192 tors. eta vs tors. theta energy: -70.840 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: 1 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -869.755577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.755577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.955577 (E_RNA) where: Base-Base interactions energy: -485.828 where: short stacking energy: -218.117 Base-Backbone interact. energy: -1.480 local terms energy: -245.647510 where: bonds (distance) C4'-P energy: -40.537 bonds (distance) P-C4' energy: -52.174 flat angles C4'-P-C4' energy: -55.860 flat angles P-C4'-P energy: -29.702 tors. eta vs tors. theta energy: -67.375 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: 6, replica: 3 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -908.015689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.015689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.215689 (E_RNA) where: Base-Base interactions energy: -527.221 where: short stacking energy: -217.648 Base-Backbone interact. energy: 0.193 local terms energy: -244.187568 where: bonds (distance) C4'-P energy: -43.728 bonds (distance) P-C4' energy: -57.895 flat angles C4'-P-C4' energy: -50.046 flat angles P-C4'-P energy: -36.706 tors. eta vs tors. theta energy: -55.812 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: 7, replica: 2 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -846.020116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.020116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.420116 (E_RNA) where: Base-Base interactions energy: -474.113 where: short stacking energy: -203.038 Base-Backbone interact. energy: 0.522 local terms energy: -242.829561 where: bonds (distance) C4'-P energy: -51.233 bonds (distance) P-C4' energy: -51.991 flat angles C4'-P-C4' energy: -48.713 flat angles P-C4'-P energy: -35.085 tors. eta vs tors. theta energy: -55.807 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. 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: -814.792019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.792019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.592019 (E_RNA) where: Base-Base interactions energy: -449.272 where: short stacking energy: -189.834 Base-Backbone interact. energy: -0.381 local terms energy: -231.939370 where: bonds (distance) C4'-P energy: -49.462 bonds (distance) P-C4' energy: -51.636 flat angles C4'-P-C4' energy: -47.131 flat angles P-C4'-P energy: -33.876 tors. eta vs tors. theta energy: -49.834 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: 10 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -804.449128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.449128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.449128 (E_RNA) where: Base-Base interactions energy: -454.141 where: short stacking energy: -184.529 Base-Backbone interact. energy: -1.918 local terms energy: -213.389632 where: bonds (distance) C4'-P energy: -49.043 bonds (distance) P-C4' energy: -47.912 flat angles C4'-P-C4' energy: -35.979 flat angles P-C4'-P energy: -32.217 tors. eta vs tors. theta energy: -48.239 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -736.419299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.419299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.419299 (E_RNA) where: Base-Base interactions energy: -408.486 where: short stacking energy: -162.566 Base-Backbone interact. energy: 0.455 local terms energy: -193.387618 where: bonds (distance) C4'-P energy: -39.436 bonds (distance) P-C4' energy: -37.372 flat angles C4'-P-C4' energy: -45.302 flat angles P-C4'-P energy: -35.280 tors. eta vs tors. theta energy: -35.997 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -1093.626128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.626128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.826128 (E_RNA) where: Base-Base interactions energy: -667.287 where: short stacking energy: -263.757 Base-Backbone interact. energy: -0.063 local terms energy: -289.476530 where: bonds (distance) C4'-P energy: -61.366 bonds (distance) P-C4' energy: -49.204 flat angles C4'-P-C4' energy: -57.141 flat angles P-C4'-P energy: -41.425 tors. eta vs tors. theta energy: -80.341 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -1070.107769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.107769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.107769 (E_RNA) where: Base-Base interactions energy: -660.111 where: short stacking energy: -265.101 Base-Backbone interact. energy: -0.934 local terms energy: -274.062962 where: bonds (distance) C4'-P energy: -49.162 bonds (distance) P-C4' energy: -62.415 flat angles C4'-P-C4' energy: -54.609 flat angles P-C4'-P energy: -34.181 tors. eta vs tors. theta energy: -73.696 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: 3, replica: 7 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -1009.262150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.262150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.062150 (E_RNA) where: Base-Base interactions energy: -596.266 where: short stacking energy: -261.448 Base-Backbone interact. energy: -0.656 local terms energy: -279.140513 where: bonds (distance) C4'-P energy: -48.864 bonds (distance) P-C4' energy: -52.819 flat angles C4'-P-C4' energy: -62.653 flat angles P-C4'-P energy: -35.029 tors. eta vs tors. theta energy: -79.776 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: 4, replica: 6 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -894.243354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.243354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.243354 (E_RNA) where: Base-Base interactions energy: -505.564 where: short stacking energy: -232.976 Base-Backbone interact. energy: 0.963 local terms energy: -254.642834 where: bonds (distance) C4'-P energy: -38.265 bonds (distance) P-C4' energy: -60.443 flat angles C4'-P-C4' energy: -57.502 flat angles P-C4'-P energy: -38.984 tors. eta vs tors. theta energy: -59.449 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: 5, replica: 1 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -898.294271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.294271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.494271 (E_RNA) where: Base-Base interactions energy: -502.500 where: short stacking energy: -235.283 Base-Backbone interact. energy: 2.066 local terms energy: -261.060513 where: bonds (distance) C4'-P energy: -44.143 bonds (distance) P-C4' energy: -46.975 flat angles C4'-P-C4' energy: -59.579 flat angles P-C4'-P energy: -43.257 tors. eta vs tors. theta energy: -67.106 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -890.266231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.266231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.266231 (E_RNA) where: Base-Base interactions energy: -490.451 where: short stacking energy: -210.088 Base-Backbone interact. energy: -0.344 local terms energy: -264.471944 where: bonds (distance) C4'-P energy: -51.807 bonds (distance) P-C4' energy: -47.888 flat angles C4'-P-C4' energy: -60.353 flat angles P-C4'-P energy: -43.770 tors. eta vs tors. theta energy: -60.655 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: 7, replica: 2 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -810.421569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.421569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.221569 (E_RNA) where: Base-Base interactions energy: -460.870 where: short stacking energy: -193.149 Base-Backbone interact. energy: 1.554 local terms energy: -217.905490 where: bonds (distance) C4'-P energy: -32.874 bonds (distance) P-C4' energy: -50.182 flat angles C4'-P-C4' energy: -54.723 flat angles P-C4'-P energy: -28.872 tors. eta vs tors. theta energy: -51.255 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: 8, replica: 8 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -832.113790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.113790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.913790 (E_RNA) where: Base-Base interactions energy: -460.723 where: short stacking energy: -197.487 Base-Backbone interact. energy: 2.381 local terms energy: -240.572152 where: bonds (distance) C4'-P energy: -41.335 bonds (distance) P-C4' energy: -58.921 flat angles C4'-P-C4' energy: -51.997 flat angles P-C4'-P energy: -32.640 tors. eta vs tors. theta energy: -55.680 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: 9, replica: 10 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -773.268584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.268584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.068584 (E_RNA) where: Base-Base interactions energy: -402.118 where: short stacking energy: -165.328 Base-Backbone interact. energy: 2.149 local terms energy: -240.098681 where: bonds (distance) C4'-P energy: -43.930 bonds (distance) P-C4' energy: -50.755 flat angles C4'-P-C4' energy: -58.121 flat angles P-C4'-P energy: -36.897 tors. eta vs tors. theta energy: -50.395 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: 10, replica: 5 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -724.344782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.344782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.544782 (E_RNA) where: Base-Base interactions energy: -380.386 where: short stacking energy: -162.304 Base-Backbone interact. energy: -0.743 local terms energy: -206.415986 where: bonds (distance) C4'-P energy: -49.977 bonds (distance) P-C4' energy: -38.648 flat angles C4'-P-C4' energy: -46.011 flat angles P-C4'-P energy: -31.333 tors. eta vs tors. theta energy: -40.447 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: 1, replica: 4 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -1111.405867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.405867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.405867 (E_RNA) where: Base-Base interactions energy: -670.645 where: short stacking energy: -261.418 Base-Backbone interact. energy: -2.088 local terms energy: -303.672837 where: bonds (distance) C4'-P energy: -54.443 bonds (distance) P-C4' energy: -55.502 flat angles C4'-P-C4' energy: -68.311 flat angles P-C4'-P energy: -43.905 tors. eta vs tors. theta energy: -81.511 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: 2, replica: 9 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -1079.231363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.231363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.431363 (E_RNA) where: Base-Base interactions energy: -657.948 where: short stacking energy: -266.436 Base-Backbone interact. energy: -0.472 local terms energy: -284.010869 where: bonds (distance) C4'-P energy: -41.876 bonds (distance) P-C4' energy: -60.046 flat angles C4'-P-C4' energy: -63.681 flat angles P-C4'-P energy: -37.368 tors. eta vs tors. theta energy: -81.041 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: 3, replica: 7 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -1013.660159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.660159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.860159 (E_RNA) where: Base-Base interactions energy: -586.494 where: short stacking energy: -245.015 Base-Backbone interact. energy: 0.102 local terms energy: -290.468038 where: bonds (distance) C4'-P energy: -52.941 bonds (distance) P-C4' energy: -57.836 flat angles C4'-P-C4' energy: -58.806 flat angles P-C4'-P energy: -40.180 tors. eta vs tors. theta energy: -80.705 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -909.169436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.169436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.169436 (E_RNA) where: Base-Base interactions energy: -506.929 where: short stacking energy: -229.945 Base-Backbone interact. energy: -0.028 local terms energy: -267.212828 where: bonds (distance) C4'-P energy: -48.950 bonds (distance) P-C4' energy: -53.440 flat angles C4'-P-C4' energy: -58.653 flat angles P-C4'-P energy: -39.506 tors. eta vs tors. theta energy: -66.664 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: 5, replica: 3 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -924.034078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.034078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.834078 (E_RNA) where: Base-Base interactions energy: -522.361 where: short stacking energy: -235.854 Base-Backbone interact. energy: 0.735 local terms energy: -269.208548 where: bonds (distance) C4'-P energy: -45.078 bonds (distance) P-C4' energy: -51.022 flat angles C4'-P-C4' energy: -58.645 flat angles P-C4'-P energy: -41.868 tors. eta vs tors. theta energy: -72.594 Dist. restrs. and SS energy: -133.200 (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: 152 Temperature: 1.150000 Total energy: -868.215529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.215529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.015529 (E_RNA) where: Base-Base interactions energy: -487.629 where: short stacking energy: -220.867 Base-Backbone interact. energy: -1.341 local terms energy: -246.045486 where: bonds (distance) C4'-P energy: -44.884 bonds (distance) P-C4' energy: -50.476 flat angles C4'-P-C4' energy: -52.500 flat angles P-C4'-P energy: -38.811 tors. eta vs tors. theta energy: -59.375 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: 8 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -819.654771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.654771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.854771 (E_RNA) where: Base-Base interactions energy: -431.226 where: short stacking energy: -195.917 Base-Backbone interact. energy: -0.879 local terms energy: -250.749244 where: bonds (distance) C4'-P energy: -56.107 bonds (distance) P-C4' energy: -54.298 flat angles C4'-P-C4' energy: -55.775 flat angles P-C4'-P energy: -34.514 tors. eta vs tors. theta energy: -50.055 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: 2 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -804.334842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.334842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.534842 (E_RNA) where: Base-Base interactions energy: -425.652 where: short stacking energy: -189.100 Base-Backbone interact. energy: -2.375 local terms energy: -239.507672 where: bonds (distance) C4'-P energy: -51.420 bonds (distance) P-C4' energy: -54.283 flat angles C4'-P-C4' energy: -51.841 flat angles P-C4'-P energy: -35.560 tors. eta vs tors. theta energy: -46.403 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: 9, replica: 10 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -764.576766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.576766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.576766 (E_RNA) where: Base-Base interactions energy: -415.399 where: short stacking energy: -168.366 Base-Backbone interact. energy: 2.331 local terms energy: -216.508758 where: bonds (distance) C4'-P energy: -33.913 bonds (distance) P-C4' energy: -43.398 flat angles C4'-P-C4' energy: -54.027 flat angles P-C4'-P energy: -33.940 tors. eta vs tors. theta energy: -51.230 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -733.060843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.060843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.060843 (E_RNA) where: Base-Base interactions energy: -401.246 where: short stacking energy: -168.865 Base-Backbone interact. energy: -1.137 local terms energy: -195.676938 where: bonds (distance) C4'-P energy: -36.123 bonds (distance) P-C4' energy: -51.773 flat angles C4'-P-C4' energy: -35.882 flat angles P-C4'-P energy: -30.731 tors. eta vs tors. theta energy: -41.167 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: 1, replica: 4 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -1099.009812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.009812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.209812 (E_RNA) where: Base-Base interactions energy: -673.519 where: short stacking energy: -265.309 Base-Backbone interact. energy: -1.087 local terms energy: -287.603957 where: bonds (distance) C4'-P energy: -56.612 bonds (distance) P-C4' energy: -62.331 flat angles C4'-P-C4' energy: -50.311 flat angles P-C4'-P energy: -42.140 tors. eta vs tors. theta energy: -76.210 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: 2, replica: 9 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -1095.636925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.636925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.836925 (E_RNA) where: Base-Base interactions energy: -672.849 where: short stacking energy: -261.316 Base-Backbone interact. energy: -0.025 local terms energy: -285.962975 where: bonds (distance) C4'-P energy: -55.884 bonds (distance) P-C4' energy: -53.395 flat angles C4'-P-C4' energy: -57.876 flat angles P-C4'-P energy: -39.665 tors. eta vs tors. theta energy: -79.143 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: 3, replica: 7 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -1026.706741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.706741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.906741 (E_RNA) where: Base-Base interactions energy: -600.898 where: short stacking energy: -238.299 Base-Backbone interact. energy: -1.867 local terms energy: -287.141913 where: bonds (distance) C4'-P energy: -55.564 bonds (distance) P-C4' energy: -46.324 flat angles C4'-P-C4' energy: -59.582 flat angles P-C4'-P energy: -43.037 tors. eta vs tors. theta energy: -82.636 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: 4, replica: 3 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -922.775561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.775561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.375561 (E_RNA) where: Base-Base interactions energy: -523.944 where: short stacking energy: -229.250 Base-Backbone interact. energy: 0.376 local terms energy: -267.807058 where: bonds (distance) C4'-P energy: -48.485 bonds (distance) P-C4' energy: -57.845 flat angles C4'-P-C4' energy: -59.175 flat angles P-C4'-P energy: -35.185 tors. eta vs tors. theta energy: -67.117 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: 5, replica: 6 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -870.172061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.172061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.372061 (E_RNA) where: Base-Base interactions energy: -484.715 where: short stacking energy: -223.503 Base-Backbone interact. energy: 1.042 local terms energy: -249.699412 where: bonds (distance) C4'-P energy: -52.115 bonds (distance) P-C4' energy: -46.794 flat angles C4'-P-C4' energy: -45.793 flat angles P-C4'-P energy: -39.066 tors. eta vs tors. theta energy: -65.932 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: 6, replica: 8 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -788.306182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.306182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.306182 (E_RNA) where: Base-Base interactions energy: -420.962 where: short stacking energy: -182.274 Base-Backbone interact. energy: -1.464 local terms energy: -230.880407 where: bonds (distance) C4'-P energy: -41.712 bonds (distance) P-C4' energy: -56.105 flat angles C4'-P-C4' energy: -51.447 flat angles P-C4'-P energy: -39.337 tors. eta vs tors. theta energy: -42.280 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: 7, replica: 1 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -807.406471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.406471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.406471 (E_RNA) where: Base-Base interactions energy: -430.514 where: short stacking energy: -195.052 Base-Backbone interact. energy: -0.769 local terms energy: -241.123210 where: bonds (distance) C4'-P energy: -45.459 bonds (distance) P-C4' energy: -53.047 flat angles C4'-P-C4' energy: -58.132 flat angles P-C4'-P energy: -33.569 tors. eta vs tors. theta energy: -50.916 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: 8, replica: 10 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -784.806661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.806661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.606661 (E_RNA) where: Base-Base interactions energy: -429.269 where: short stacking energy: -176.500 Base-Backbone interact. energy: 0.106 local terms energy: -222.443625 where: bonds (distance) C4'-P energy: -40.188 bonds (distance) P-C4' energy: -50.441 flat angles C4'-P-C4' energy: -53.746 flat angles P-C4'-P energy: -38.279 tors. eta vs tors. theta energy: -39.790 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: 9, replica: 2 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -778.215308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.215308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.215308 (E_RNA) where: Base-Base interactions energy: -436.987 where: short stacking energy: -166.421 Base-Backbone interact. energy: -0.280 local terms energy: -205.948118 where: bonds (distance) C4'-P energy: -45.760 bonds (distance) P-C4' energy: -37.448 flat angles C4'-P-C4' energy: -41.852 flat angles P-C4'-P energy: -31.999 tors. eta vs tors. theta energy: -48.889 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: 10, replica: 5 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -762.457754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.457754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.257754 (E_RNA) where: Base-Base interactions energy: -421.041 where: short stacking energy: -177.954 Base-Backbone interact. energy: -2.165 local terms energy: -206.052004 where: bonds (distance) C4'-P energy: -38.106 bonds (distance) P-C4' energy: -41.166 flat angles C4'-P-C4' energy: -51.244 flat angles P-C4'-P energy: -30.974 tors. eta vs tors. theta energy: -44.561 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: 1, replica: 9 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -1115.971343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.971343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.171343 (E_RNA) where: Base-Base interactions energy: -680.090 where: short stacking energy: -280.766 Base-Backbone interact. energy: -0.639 local terms energy: -298.441873 where: bonds (distance) C4'-P energy: -59.510 bonds (distance) P-C4' energy: -54.408 flat angles C4'-P-C4' energy: -59.972 flat angles P-C4'-P energy: -43.868 tors. eta vs tors. theta energy: -80.684 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: 2, replica: 4 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -1083.864182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.864182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.464182 (E_RNA) where: Base-Base interactions energy: -662.325 where: short stacking energy: -261.333 Base-Backbone interact. energy: 1.393 local terms energy: -291.531567 where: bonds (distance) C4'-P energy: -53.781 bonds (distance) P-C4' energy: -63.601 flat angles C4'-P-C4' energy: -56.310 flat angles P-C4'-P energy: -46.402 tors. eta vs tors. theta energy: -71.438 Dist. restrs. and SS energy: -131.400 (S_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: -986.190412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.190412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.390412 (E_RNA) where: Base-Base interactions energy: -588.284 where: short stacking energy: -245.199 Base-Backbone interact. energy: -1.600 local terms energy: -259.506384 where: bonds (distance) C4'-P energy: -48.305 bonds (distance) P-C4' energy: -54.695 flat angles C4'-P-C4' energy: -57.085 flat angles P-C4'-P energy: -30.751 tors. eta vs tors. theta energy: -68.670 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: 4, replica: 3 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -933.143483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.143483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.343483 (E_RNA) where: Base-Base interactions energy: -511.755 where: short stacking energy: -219.761 Base-Backbone interact. energy: -1.722 local terms energy: -282.867237 where: bonds (distance) C4'-P energy: -56.038 bonds (distance) P-C4' energy: -57.104 flat angles C4'-P-C4' energy: -61.441 flat angles P-C4'-P energy: -42.463 tors. eta vs tors. theta energy: -65.821 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: 5, replica: 6 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -881.001339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.001339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.601339 (E_RNA) where: Base-Base interactions energy: -480.891 where: short stacking energy: -224.089 Base-Backbone interact. energy: 0.209 local terms energy: -268.919304 where: bonds (distance) C4'-P energy: -46.756 bonds (distance) P-C4' energy: -55.921 flat angles C4'-P-C4' energy: -64.734 flat angles P-C4'-P energy: -36.384 tors. eta vs tors. theta energy: -65.124 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -813.128958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.128958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.328958 (E_RNA) where: Base-Base interactions energy: -436.309 where: short stacking energy: -193.983 Base-Backbone interact. energy: -0.714 local terms energy: -239.305782 where: bonds (distance) C4'-P energy: -52.383 bonds (distance) P-C4' energy: -50.145 flat angles C4'-P-C4' energy: -51.188 flat angles P-C4'-P energy: -33.895 tors. eta vs tors. theta energy: -51.695 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. 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: -819.162565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.162565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.762565 (E_RNA) where: Base-Base interactions energy: -457.709 where: short stacking energy: -206.302 Base-Backbone interact. energy: -0.956 local terms energy: -229.097157 where: bonds (distance) C4'-P energy: -42.912 bonds (distance) P-C4' energy: -48.171 flat angles C4'-P-C4' energy: -57.501 flat angles P-C4'-P energy: -27.344 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: 8, replica: 10 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -765.915716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.915716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.315716 (E_RNA) where: Base-Base interactions energy: -412.367 where: short stacking energy: -181.612 Base-Backbone interact. energy: -1.026 local terms energy: -222.922440 where: bonds (distance) C4'-P energy: -43.033 bonds (distance) P-C4' energy: -51.838 flat angles C4'-P-C4' energy: -50.880 flat angles P-C4'-P energy: -25.529 tors. eta vs tors. theta energy: -51.643 Dist. restrs. and SS energy: -129.600 (S_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: 154 Temperature: 1.300000 Total energy: -785.945264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.945264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.745264 (E_RNA) where: Base-Base interactions energy: -415.038 where: short stacking energy: -173.536 Base-Backbone interact. energy: -1.515 local terms energy: -236.193106 where: bonds (distance) C4'-P energy: -47.127 bonds (distance) P-C4' energy: -59.338 flat angles C4'-P-C4' energy: -51.758 flat angles P-C4'-P energy: -28.934 tors. eta vs tors. theta energy: -49.037 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: 5 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -734.497303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.497303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.497303 (E_RNA) where: Base-Base interactions energy: -409.761 where: short stacking energy: -163.516 Base-Backbone interact. energy: -1.456 local terms energy: -188.280040 where: bonds (distance) C4'-P energy: -46.678 bonds (distance) P-C4' energy: -30.280 flat angles C4'-P-C4' energy: -35.061 flat angles P-C4'-P energy: -32.747 tors. eta vs tors. theta energy: -43.515 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -1119.343766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.343766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.343766 (E_RNA) where: Base-Base interactions energy: -683.229 where: short stacking energy: -280.168 Base-Backbone interact. energy: 0.425 local terms energy: -301.539695 where: bonds (distance) C4'-P energy: -57.428 bonds (distance) P-C4' energy: -59.062 flat angles C4'-P-C4' energy: -58.539 flat angles P-C4'-P energy: -44.643 tors. eta vs tors. theta energy: -81.868 Dist. restrs. and SS energy: -135.000 (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: 155 Temperature: 0.950000 Total energy: -1080.804352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.804352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.804352 (E_RNA) where: Base-Base interactions energy: -659.975 where: short stacking energy: -262.230 Base-Backbone interact. energy: -3.499 local terms energy: -282.331174 where: bonds (distance) C4'-P energy: -55.416 bonds (distance) P-C4' energy: -50.233 flat angles C4'-P-C4' energy: -62.435 flat angles P-C4'-P energy: -38.868 tors. eta vs tors. theta energy: -75.379 Dist. restrs. and SS energy: -135.000 (S_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: -1016.982597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.982597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.182597 (E_RNA) where: Base-Base interactions energy: -587.302 where: short stacking energy: -243.091 Base-Backbone interact. energy: -0.846 local terms energy: -292.035501 where: bonds (distance) C4'-P energy: -59.477 bonds (distance) P-C4' energy: -63.394 flat angles C4'-P-C4' energy: -52.532 flat angles P-C4'-P energy: -43.945 tors. eta vs tors. theta energy: -72.687 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: 3 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -921.147902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.147902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.347902 (E_RNA) where: Base-Base interactions energy: -520.886 where: short stacking energy: -232.798 Base-Backbone interact. energy: -0.425 local terms energy: -263.036774 where: bonds (distance) C4'-P energy: -53.115 bonds (distance) P-C4' energy: -54.281 flat angles C4'-P-C4' energy: -53.707 flat angles P-C4'-P energy: -32.856 tors. eta vs tors. theta energy: -69.079 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: 6 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -881.373807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.373807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.773807 (E_RNA) where: Base-Base interactions energy: -479.399 where: short stacking energy: -204.164 Base-Backbone interact. energy: -0.913 local terms energy: -271.461689 where: bonds (distance) C4'-P energy: -55.826 bonds (distance) P-C4' energy: -55.363 flat angles C4'-P-C4' energy: -56.125 flat angles P-C4'-P energy: -41.589 tors. eta vs tors. theta energy: -62.558 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. 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: -841.644813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.644813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.444813 (E_RNA) where: Base-Base interactions energy: -451.337 where: short stacking energy: -208.826 Base-Backbone interact. energy: -0.436 local terms energy: -256.671576 where: bonds (distance) C4'-P energy: -42.594 bonds (distance) P-C4' energy: -57.112 flat angles C4'-P-C4' energy: -58.561 flat angles P-C4'-P energy: -34.461 tors. eta vs tors. theta energy: -63.943 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: 7, replica: 8 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -823.346871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.346871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.146871 (E_RNA) where: Base-Base interactions energy: -456.009 where: short stacking energy: -195.871 Base-Backbone interact. energy: 1.838 local terms energy: -235.975250 where: bonds (distance) C4'-P energy: -47.431 bonds (distance) P-C4' energy: -44.089 flat angles C4'-P-C4' energy: -51.586 flat angles P-C4'-P energy: -41.942 tors. eta vs tors. theta energy: -50.927 Dist. restrs. and SS energy: -133.200 (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: 155 Temperature: 1.250000 Total energy: -818.977524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.977524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.777524 (E_RNA) where: Base-Base interactions energy: -462.309 where: short stacking energy: -203.739 Base-Backbone interact. energy: -0.466 local terms energy: -223.003051 where: bonds (distance) C4'-P energy: -44.380 bonds (distance) P-C4' energy: -41.601 flat angles C4'-P-C4' energy: -58.193 flat angles P-C4'-P energy: -27.029 tors. eta vs tors. theta energy: -51.801 Dist. restrs. and SS energy: -133.200 (S_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: 155 Temperature: 1.300000 Total energy: -759.467746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.467746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.067746 (E_RNA) where: Base-Base interactions energy: -401.530 where: short stacking energy: -174.911 Base-Backbone interact. energy: -0.947 local terms energy: -225.591100 where: bonds (distance) C4'-P energy: -44.229 bonds (distance) P-C4' energy: -45.873 flat angles C4'-P-C4' energy: -51.850 flat angles P-C4'-P energy: -34.468 tors. eta vs tors. theta energy: -49.171 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -746.637551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.637551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.437551 (E_RNA) where: Base-Base interactions energy: -386.386 where: short stacking energy: -157.640 Base-Backbone interact. energy: -1.008 local terms energy: -226.042881 where: bonds (distance) C4'-P energy: -46.105 bonds (distance) P-C4' energy: -54.317 flat angles C4'-P-C4' energy: -47.998 flat angles P-C4'-P energy: -31.600 tors. eta vs tors. theta energy: -46.023 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -1119.286552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.286552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.486552 (E_RNA) where: Base-Base interactions energy: -676.722 where: short stacking energy: -273.132 Base-Backbone interact. energy: -1.108 local terms energy: -304.656609 where: bonds (distance) C4'-P energy: -59.118 bonds (distance) P-C4' energy: -50.050 flat angles C4'-P-C4' energy: -65.238 flat angles P-C4'-P energy: -45.800 tors. eta vs tors. theta energy: -84.451 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: 2, replica: 4 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -1081.305605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.305605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.305605 (E_RNA) where: Base-Base interactions energy: -668.105 where: short stacking energy: -259.678 Base-Backbone interact. energy: -0.549 local terms energy: -277.651135 where: bonds (distance) C4'-P energy: -56.257 bonds (distance) P-C4' energy: -58.380 flat angles C4'-P-C4' energy: -51.682 flat angles P-C4'-P energy: -39.206 tors. eta vs tors. theta energy: -72.126 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: 3, replica: 7 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -1023.955116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.955116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.955116 (E_RNA) where: Base-Base interactions energy: -597.148 where: short stacking energy: -247.249 Base-Backbone interact. energy: -0.073 local terms energy: -291.733881 where: bonds (distance) C4'-P energy: -62.888 bonds (distance) P-C4' energy: -53.365 flat angles C4'-P-C4' energy: -63.151 flat angles P-C4'-P energy: -34.744 tors. eta vs tors. theta energy: -77.585 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: 4, replica: 3 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -933.301525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.301525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.901525 (E_RNA) where: Base-Base interactions energy: -534.206 where: short stacking energy: -225.499 Base-Backbone interact. energy: -0.275 local terms energy: -267.420555 where: bonds (distance) C4'-P energy: -49.592 bonds (distance) P-C4' energy: -57.596 flat angles C4'-P-C4' energy: -55.895 flat angles P-C4'-P energy: -37.982 tors. eta vs tors. theta energy: -66.355 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: 5, replica: 1 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -857.979744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.979744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.579744 (E_RNA) where: Base-Base interactions energy: -485.420 where: short stacking energy: -211.139 Base-Backbone interact. energy: -0.627 local terms energy: -240.532757 where: bonds (distance) C4'-P energy: -57.773 bonds (distance) P-C4' energy: -55.707 flat angles C4'-P-C4' energy: -52.178 flat angles P-C4'-P energy: -22.924 tors. eta vs tors. theta energy: -51.951 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -873.950904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.950904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.950904 (E_RNA) where: Base-Base interactions energy: -491.398 where: short stacking energy: -210.140 Base-Backbone interact. energy: -0.477 local terms energy: -247.076035 where: bonds (distance) C4'-P energy: -46.473 bonds (distance) P-C4' energy: -52.720 flat angles C4'-P-C4' energy: -52.331 flat angles P-C4'-P energy: -37.059 tors. eta vs tors. theta energy: -58.493 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -792.141487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.141487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.141487 (E_RNA) where: Base-Base interactions energy: -421.481 where: short stacking energy: -178.081 Base-Backbone interact. energy: -0.340 local terms energy: -235.320560 where: bonds (distance) C4'-P energy: -38.068 bonds (distance) P-C4' energy: -53.842 flat angles C4'-P-C4' energy: -57.454 flat angles P-C4'-P energy: -29.278 tors. eta vs tors. theta energy: -56.679 Dist. restrs. and SS energy: -135.000 (S_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: 156 Temperature: 1.250000 Total energy: -795.361172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.361172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.361172 (E_RNA) where: Base-Base interactions energy: -429.363 where: short stacking energy: -173.974 Base-Backbone interact. energy: 0.555 local terms energy: -231.552813 where: bonds (distance) C4'-P energy: -41.618 bonds (distance) P-C4' energy: -52.719 flat angles C4'-P-C4' energy: -49.016 flat angles P-C4'-P energy: -37.596 tors. eta vs tors. theta energy: -50.604 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -714.480813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.480813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.680813 (E_RNA) where: Base-Base interactions energy: -372.067 where: short stacking energy: -153.210 Base-Backbone interact. energy: -0.904 local terms energy: -204.709794 where: bonds (distance) C4'-P energy: -58.226 bonds (distance) P-C4' energy: -45.789 flat angles C4'-P-C4' energy: -43.589 flat angles P-C4'-P energy: -25.664 tors. eta vs tors. theta energy: -31.443 Dist. restrs. and SS energy: -136.800 (S_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: 156 Temperature: 1.350000 Total energy: -741.631099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.631099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.831099 (E_RNA) where: Base-Base interactions energy: -409.718 where: short stacking energy: -174.745 Base-Backbone interact. energy: -0.485 local terms energy: -194.628066 where: bonds (distance) C4'-P energy: -37.534 bonds (distance) P-C4' energy: -45.926 flat angles C4'-P-C4' energy: -48.164 flat angles P-C4'-P energy: -20.261 tors. eta vs tors. theta energy: -42.742 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: 1, replica: 9 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -1116.618040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.618040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.418040 (E_RNA) where: Base-Base interactions energy: -686.232 where: short stacking energy: -268.713 Base-Backbone interact. energy: 0.560 local terms energy: -297.746252 where: bonds (distance) C4'-P energy: -60.175 bonds (distance) P-C4' energy: -59.396 flat angles C4'-P-C4' energy: -62.175 flat angles P-C4'-P energy: -33.187 tors. eta vs tors. theta energy: -82.814 Dist. restrs. and SS energy: -133.200 (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: 157 Temperature: 0.950000 Total energy: -1066.533011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.533011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.133011 (E_RNA) where: Base-Base interactions energy: -654.784 where: short stacking energy: -256.714 Base-Backbone interact. energy: -1.908 local terms energy: -278.441729 where: bonds (distance) C4'-P energy: -61.073 bonds (distance) P-C4' energy: -58.291 flat angles C4'-P-C4' energy: -46.138 flat angles P-C4'-P energy: -37.199 tors. eta vs tors. theta energy: -75.741 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: 3, replica: 7 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -1030.972603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.972603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.572603 (E_RNA) where: Base-Base interactions energy: -604.020 where: short stacking energy: -263.979 Base-Backbone interact. energy: -0.628 local terms energy: -294.925218 where: bonds (distance) C4'-P energy: -55.215 bonds (distance) P-C4' energy: -51.720 flat angles C4'-P-C4' energy: -65.226 flat angles P-C4'-P energy: -43.304 tors. eta vs tors. theta energy: -79.460 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: 4, replica: 3 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -927.407913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.407913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.407913 (E_RNA) where: Base-Base interactions energy: -541.348 where: short stacking energy: -219.150 Base-Backbone interact. energy: -1.044 local terms energy: -250.015592 where: bonds (distance) C4'-P energy: -45.374 bonds (distance) P-C4' energy: -55.740 flat angles C4'-P-C4' energy: -51.373 flat angles P-C4'-P energy: -36.978 tors. eta vs tors. theta energy: -60.551 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -904.407504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.407504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.607504 (E_RNA) where: Base-Base interactions energy: -502.422 where: short stacking energy: -232.211 Base-Backbone interact. energy: 0.040 local terms energy: -265.224968 where: bonds (distance) C4'-P energy: -48.716 bonds (distance) P-C4' energy: -55.104 flat angles C4'-P-C4' energy: -55.433 flat angles P-C4'-P energy: -35.677 tors. eta vs tors. theta energy: -70.295 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -871.490701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.490701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.690701 (E_RNA) where: Base-Base interactions energy: -470.030 where: short stacking energy: -216.623 Base-Backbone interact. energy: -0.699 local terms energy: -263.961702 where: bonds (distance) C4'-P energy: -56.343 bonds (distance) P-C4' energy: -53.519 flat angles C4'-P-C4' energy: -60.126 flat angles P-C4'-P energy: -32.964 tors. eta vs tors. theta energy: -61.011 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -820.857015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.857015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.857015 (E_RNA) where: Base-Base interactions energy: -435.163 where: short stacking energy: -194.458 Base-Backbone interact. energy: -1.296 local terms energy: -249.397431 where: bonds (distance) C4'-P energy: -48.282 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -51.182 flat angles P-C4'-P energy: -43.638 tors. eta vs tors. theta energy: -58.611 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: 8, replica: 5 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -776.717631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.717631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.517631 (E_RNA) where: Base-Base interactions energy: -408.554 where: short stacking energy: -170.828 Base-Backbone interact. energy: -1.058 local terms energy: -233.905978 where: bonds (distance) C4'-P energy: -56.509 bonds (distance) P-C4' energy: -48.664 flat angles C4'-P-C4' energy: -40.640 flat angles P-C4'-P energy: -40.072 tors. eta vs tors. theta energy: -48.022 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: 9, replica: 2 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -758.067556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.067556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.067556 (E_RNA) where: Base-Base interactions energy: -402.535 where: short stacking energy: -168.157 Base-Backbone interact. energy: -0.024 local terms energy: -220.509101 where: bonds (distance) C4'-P energy: -55.664 bonds (distance) P-C4' energy: -54.908 flat angles C4'-P-C4' energy: -42.397 flat angles P-C4'-P energy: -24.165 tors. eta vs tors. theta energy: -43.376 Dist. restrs. and SS energy: -135.000 (S_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: 157 Temperature: 1.350000 Total energy: -734.869154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.869154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.069154 (E_RNA) where: Base-Base interactions energy: -376.837 where: short stacking energy: -154.896 Base-Backbone interact. energy: -2.040 local terms energy: -219.192341 where: bonds (distance) C4'-P energy: -45.903 bonds (distance) P-C4' energy: -43.325 flat angles C4'-P-C4' energy: -52.716 flat angles P-C4'-P energy: -31.988 tors. eta vs tors. theta energy: -45.261 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: 1, replica: 9 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -1105.271419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.271419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.471419 (E_RNA) where: Base-Base interactions energy: -659.888 where: short stacking energy: -276.188 Base-Backbone interact. energy: -0.771 local terms energy: -307.812857 where: bonds (distance) C4'-P energy: -51.918 bonds (distance) P-C4' energy: -63.308 flat angles C4'-P-C4' energy: -64.695 flat angles P-C4'-P energy: -44.461 tors. eta vs tors. theta energy: -83.430 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: 4 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -1068.743733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.743733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.743733 (E_RNA) where: Base-Base interactions energy: -658.604 where: short stacking energy: -256.222 Base-Backbone interact. energy: -0.297 local terms energy: -274.842842 where: bonds (distance) C4'-P energy: -52.504 bonds (distance) P-C4' energy: -49.530 flat angles C4'-P-C4' energy: -53.360 flat angles P-C4'-P energy: -44.290 tors. eta vs tors. theta energy: -75.159 Dist. restrs. and SS energy: -135.000 (S_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: -1025.304734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.304734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.504734 (E_RNA) where: Base-Base interactions energy: -593.906 where: short stacking energy: -250.466 Base-Backbone interact. energy: -2.047 local terms energy: -292.551475 where: bonds (distance) C4'-P energy: -55.478 bonds (distance) P-C4' energy: -48.986 flat angles C4'-P-C4' energy: -66.550 flat angles P-C4'-P energy: -40.952 tors. eta vs tors. theta energy: -80.585 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: 158 Temperature: 1.050000 Total energy: -918.232693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.232693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.232693 (E_RNA) where: Base-Base interactions energy: -524.072 where: short stacking energy: -231.035 Base-Backbone interact. energy: -0.424 local terms energy: -258.736880 where: bonds (distance) C4'-P energy: -44.676 bonds (distance) P-C4' energy: -52.175 flat angles C4'-P-C4' energy: -62.766 flat angles P-C4'-P energy: -36.656 tors. eta vs tors. theta energy: -62.463 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -889.905489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.905489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.905489 (E_RNA) where: Base-Base interactions energy: -484.016 where: short stacking energy: -231.117 Base-Backbone interact. energy: 0.859 local terms energy: -271.748841 where: bonds (distance) C4'-P energy: -64.336 bonds (distance) P-C4' energy: -55.013 flat angles C4'-P-C4' energy: -55.349 flat angles P-C4'-P energy: -34.064 tors. eta vs tors. theta energy: -62.986 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: 6, replica: 1 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -876.796369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.796369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.396369 (E_RNA) where: Base-Base interactions energy: -491.066 where: short stacking energy: -220.347 Base-Backbone interact. energy: -1.579 local terms energy: -252.751643 where: bonds (distance) C4'-P energy: -44.155 bonds (distance) P-C4' energy: -50.953 flat angles C4'-P-C4' energy: -52.261 flat angles P-C4'-P energy: -37.426 tors. eta vs tors. theta energy: -67.957 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: 7, replica: 5 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -826.453500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.453500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.453500 (E_RNA) where: Base-Base interactions energy: -459.384 where: short stacking energy: -190.825 Base-Backbone interact. energy: 0.284 local terms energy: -232.353080 where: bonds (distance) C4'-P energy: -44.436 bonds (distance) P-C4' energy: -54.117 flat angles C4'-P-C4' energy: -52.634 flat angles P-C4'-P energy: -29.180 tors. eta vs tors. theta energy: -51.987 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: 8 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -787.205511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.205511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.205511 (E_RNA) where: Base-Base interactions energy: -410.072 where: short stacking energy: -169.734 Base-Backbone interact. energy: -1.891 local terms energy: -240.242831 where: bonds (distance) C4'-P energy: -47.720 bonds (distance) P-C4' energy: -61.721 flat angles C4'-P-C4' energy: -45.003 flat angles P-C4'-P energy: -30.111 tors. eta vs tors. theta energy: -55.687 Dist. restrs. and SS energy: -135.000 (S_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: 158 Temperature: 1.300000 Total energy: -786.262635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.262635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.862635 (E_RNA) where: Base-Base interactions energy: -449.231 where: short stacking energy: -183.375 Base-Backbone interact. energy: 6.090 local terms energy: -211.721569 where: bonds (distance) C4'-P energy: -39.284 bonds (distance) P-C4' energy: -44.963 flat angles C4'-P-C4' energy: -45.491 flat angles P-C4'-P energy: -27.131 tors. eta vs tors. theta energy: -54.852 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: 10, replica: 10 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -726.112555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.112555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.512555 (E_RNA) where: Base-Base interactions energy: -400.236 where: short stacking energy: -154.460 Base-Backbone interact. energy: -1.319 local terms energy: -194.957650 where: bonds (distance) C4'-P energy: -48.935 bonds (distance) P-C4' energy: -39.821 flat angles C4'-P-C4' energy: -42.614 flat angles P-C4'-P energy: -27.626 tors. eta vs tors. theta energy: -35.962 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: 1, replica: 9 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -1093.551017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.551017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.751017 (E_RNA) where: Base-Base interactions energy: -655.502 where: short stacking energy: -278.325 Base-Backbone interact. energy: 0.197 local terms energy: -301.446367 where: bonds (distance) C4'-P energy: -59.558 bonds (distance) P-C4' energy: -57.841 flat angles C4'-P-C4' energy: -60.331 flat angles P-C4'-P energy: -36.772 tors. eta vs tors. theta energy: -86.946 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: 4 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -1077.468201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.468201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.668201 (E_RNA) where: Base-Base interactions energy: -644.983 where: short stacking energy: -263.278 Base-Backbone interact. energy: -0.542 local terms energy: -295.142666 where: bonds (distance) C4'-P energy: -53.636 bonds (distance) P-C4' energy: -61.350 flat angles C4'-P-C4' energy: -62.183 flat angles P-C4'-P energy: -43.422 tors. eta vs tors. theta energy: -74.552 Dist. restrs. and SS energy: -136.800 (S_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: -1013.462010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.462010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.262010 (E_RNA) where: Base-Base interactions energy: -589.286 where: short stacking energy: -246.037 Base-Backbone interact. energy: -0.986 local terms energy: -289.989859 where: bonds (distance) C4'-P energy: -54.634 bonds (distance) P-C4' energy: -57.090 flat angles C4'-P-C4' energy: -61.501 flat angles P-C4'-P energy: -41.872 tors. eta vs tors. theta energy: -74.893 Dist. restrs. and SS energy: -133.200 (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: 159 Temperature: 1.050000 Total energy: -925.975543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.975543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.775543 (E_RNA) where: Base-Base interactions energy: -537.654 where: short stacking energy: -231.728 Base-Backbone interact. energy: -1.817 local terms energy: -253.303705 where: bonds (distance) C4'-P energy: -47.604 bonds (distance) P-C4' energy: -50.341 flat angles C4'-P-C4' energy: -61.516 flat angles P-C4'-P energy: -32.564 tors. eta vs tors. theta energy: -61.279 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: 5, replica: 6 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -877.559586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.559586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.559586 (E_RNA) where: Base-Base interactions energy: -481.773 where: short stacking energy: -212.397 Base-Backbone interact. energy: 4.788 local terms energy: -265.574253 where: bonds (distance) C4'-P energy: -37.847 bonds (distance) P-C4' energy: -58.547 flat angles C4'-P-C4' energy: -64.022 flat angles P-C4'-P energy: -44.351 tors. eta vs tors. theta energy: -60.807 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: 6, replica: 1 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -871.292983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.292983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.292983 (E_RNA) where: Base-Base interactions energy: -474.332 where: short stacking energy: -203.656 Base-Backbone interact. energy: -1.006 local terms energy: -260.954717 where: bonds (distance) C4'-P energy: -48.568 bonds (distance) P-C4' energy: -55.255 flat angles C4'-P-C4' energy: -58.946 flat angles P-C4'-P energy: -39.524 tors. eta vs tors. theta energy: -58.661 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: 7, replica: 5 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -874.912252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.912252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.112252 (E_RNA) where: Base-Base interactions energy: -493.689 where: short stacking energy: -220.634 Base-Backbone interact. energy: -1.207 local terms energy: -243.215996 where: bonds (distance) C4'-P energy: -47.821 bonds (distance) P-C4' energy: -43.115 flat angles C4'-P-C4' energy: -54.819 flat angles P-C4'-P energy: -37.415 tors. eta vs tors. theta energy: -60.046 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: 2 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -813.122778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.122778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.922778 (E_RNA) where: Base-Base interactions energy: -458.461 where: short stacking energy: -196.620 Base-Backbone interact. energy: 2.823 local terms energy: -224.284507 where: bonds (distance) C4'-P energy: -36.469 bonds (distance) P-C4' energy: -52.504 flat angles C4'-P-C4' energy: -49.952 flat angles P-C4'-P energy: -31.411 tors. eta vs tors. theta energy: -53.947 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: 9, replica: 8 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -788.805080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.805080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.805080 (E_RNA) where: Base-Base interactions energy: -427.782 where: short stacking energy: -179.527 Base-Backbone interact. energy: -0.141 local terms energy: -225.881500 where: bonds (distance) C4'-P energy: -37.713 bonds (distance) P-C4' energy: -52.116 flat angles C4'-P-C4' energy: -51.992 flat angles P-C4'-P energy: -33.225 tors. eta vs tors. theta energy: -50.835 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: 10, replica: 10 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -723.656840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.656840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.456840 (E_RNA) where: Base-Base interactions energy: -393.802 where: short stacking energy: -175.524 Base-Backbone interact. energy: 0.203 local terms energy: -196.857561 where: bonds (distance) C4'-P energy: -42.797 bonds (distance) P-C4' energy: -33.814 flat angles C4'-P-C4' energy: -45.423 flat angles P-C4'-P energy: -28.395 tors. eta vs tors. theta energy: -46.429 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: 1, replica: 9 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -1101.181362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.181362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.381362 (E_RNA) where: Base-Base interactions energy: -668.761 where: short stacking energy: -274.937 Base-Backbone interact. energy: -0.688 local terms energy: -294.932820 where: bonds (distance) C4'-P energy: -48.007 bonds (distance) P-C4' energy: -56.800 flat angles C4'-P-C4' energy: -66.491 flat angles P-C4'-P energy: -43.712 tors. eta vs tors. theta energy: -79.922 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: 2, replica: 4 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -1087.501618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.501618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.301618 (E_RNA) where: Base-Base interactions energy: -654.389 where: short stacking energy: -267.190 Base-Backbone interact. energy: -1.838 local terms energy: -298.074333 where: bonds (distance) C4'-P energy: -51.140 bonds (distance) P-C4' energy: -60.792 flat angles C4'-P-C4' energy: -70.013 flat angles P-C4'-P energy: -42.141 tors. eta vs tors. theta energy: -73.988 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: 3, replica: 7 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -1001.785162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.785162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.985162 (E_RNA) where: Base-Base interactions energy: -588.714 where: short stacking energy: -242.029 Base-Backbone interact. energy: -0.075 local terms energy: -276.196410 where: bonds (distance) C4'-P energy: -48.303 bonds (distance) P-C4' energy: -54.158 flat angles C4'-P-C4' energy: -67.221 flat angles P-C4'-P energy: -35.410 tors. eta vs tors. theta energy: -71.104 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: 4, replica: 3 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -920.839593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.839593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.839593 (E_RNA) where: Base-Base interactions energy: -518.790 where: short stacking energy: -228.982 Base-Backbone interact. energy: -0.395 local terms energy: -266.654299 where: bonds (distance) C4'-P energy: -51.836 bonds (distance) P-C4' energy: -55.243 flat angles C4'-P-C4' energy: -58.084 flat angles P-C4'-P energy: -41.938 tors. eta vs tors. theta energy: -59.554 Dist. restrs. and SS energy: -135.000 (S_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: 160 Temperature: 1.100000 Total energy: -894.225643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.225643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.025643 (E_RNA) where: Base-Base interactions energy: -514.431 where: short stacking energy: -202.175 Base-Backbone interact. energy: -1.154 local terms energy: -245.440186 where: bonds (distance) C4'-P energy: -42.303 bonds (distance) P-C4' energy: -54.659 flat angles C4'-P-C4' energy: -55.137 flat angles P-C4'-P energy: -28.825 tors. eta vs tors. theta energy: -64.517 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: 6, replica: 6 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -853.361684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.361684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.561684 (E_RNA) where: Base-Base interactions energy: -468.952 where: short stacking energy: -192.658 Base-Backbone interact. energy: -0.830 local terms energy: -246.780165 where: bonds (distance) C4'-P energy: -50.536 bonds (distance) P-C4' energy: -58.816 flat angles C4'-P-C4' energy: -48.253 flat angles P-C4'-P energy: -33.348 tors. eta vs tors. theta energy: -55.827 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: 7, replica: 5 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -867.134034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.134034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.334034 (E_RNA) where: Base-Base interactions energy: -494.643 where: short stacking energy: -219.770 Base-Backbone interact. energy: -0.535 local terms energy: -235.156709 where: bonds (distance) C4'-P energy: -46.175 bonds (distance) P-C4' energy: -40.026 flat angles C4'-P-C4' energy: -53.833 flat angles P-C4'-P energy: -35.400 tors. eta vs tors. theta energy: -59.723 Dist. restrs. and SS energy: -136.800 (S_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: 160 Temperature: 1.250000 Total energy: -820.449493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.449493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.649493 (E_RNA) where: Base-Base interactions energy: -454.818 where: short stacking energy: -185.378 Base-Backbone interact. energy: -0.294 local terms energy: -228.537093 where: bonds (distance) C4'-P energy: -48.292 bonds (distance) P-C4' energy: -50.283 flat angles C4'-P-C4' energy: -43.314 flat angles P-C4'-P energy: -36.223 tors. eta vs tors. theta energy: -50.426 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: 9, replica: 10 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -746.369340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.369340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.769340 (E_RNA) where: Base-Base interactions energy: -391.916 where: short stacking energy: -172.881 Base-Backbone interact. energy: -0.858 local terms energy: -223.994942 where: bonds (distance) C4'-P energy: -47.257 bonds (distance) P-C4' energy: -45.635 flat angles C4'-P-C4' energy: -51.153 flat angles P-C4'-P energy: -30.274 tors. eta vs tors. theta energy: -49.677 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: 10, replica: 8 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -761.026170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.026170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.426170 (E_RNA) where: Base-Base interactions energy: -419.694 where: short stacking energy: -192.103 Base-Backbone interact. energy: -2.130 local terms energy: -209.601400 where: bonds (distance) C4'-P energy: -38.620 bonds (distance) P-C4' energy: -43.391 flat angles C4'-P-C4' energy: -53.452 flat angles P-C4'-P energy: -27.434 tors. eta vs tors. theta energy: -46.704 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -1097.461847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.461847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.461847 (E_RNA) where: Base-Base interactions energy: -664.598 where: short stacking energy: -274.275 Base-Backbone interact. energy: -0.704 local terms energy: -297.159463 where: bonds (distance) C4'-P energy: -54.778 bonds (distance) P-C4' energy: -61.134 flat angles C4'-P-C4' energy: -67.116 flat angles P-C4'-P energy: -31.614 tors. eta vs tors. theta energy: -82.517 Dist. restrs. and SS energy: -135.000 (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: 161 Temperature: 0.950000 Total energy: -1067.356975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.356975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.556975 (E_RNA) where: Base-Base interactions energy: -645.699 where: short stacking energy: -250.037 Base-Backbone interact. energy: -0.880 local terms energy: -283.978714 where: bonds (distance) C4'-P energy: -55.121 bonds (distance) P-C4' energy: -61.403 flat angles C4'-P-C4' energy: -61.723 flat angles P-C4'-P energy: -32.717 tors. eta vs tors. theta energy: -73.014 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: 3, replica: 7 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -1013.044419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.044419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.044419 (E_RNA) where: Base-Base interactions energy: -604.468 where: short stacking energy: -250.962 Base-Backbone interact. energy: 5.177 local terms energy: -278.754181 where: bonds (distance) C4'-P energy: -57.465 bonds (distance) P-C4' energy: -53.403 flat angles C4'-P-C4' energy: -55.995 flat angles P-C4'-P energy: -34.621 tors. eta vs tors. theta energy: -77.270 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: 4, replica: 1 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -903.244821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.244821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.244821 (E_RNA) where: Base-Base interactions energy: -507.155 where: short stacking energy: -223.588 Base-Backbone interact. energy: -1.329 local terms energy: -259.760512 where: bonds (distance) C4'-P energy: -46.523 bonds (distance) P-C4' energy: -58.135 flat angles C4'-P-C4' energy: -59.776 flat angles P-C4'-P energy: -35.979 tors. eta vs tors. theta energy: -59.347 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: 5, replica: 3 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -901.127322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.127322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.127322 (E_RNA) where: Base-Base interactions energy: -509.420 where: short stacking energy: -223.772 Base-Backbone interact. energy: -0.080 local terms energy: -256.626956 where: bonds (distance) C4'-P energy: -47.654 bonds (distance) P-C4' energy: -53.164 flat angles C4'-P-C4' energy: -56.754 flat angles P-C4'-P energy: -42.558 tors. eta vs tors. theta energy: -56.497 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -844.049569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.049569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.849569 (E_RNA) where: Base-Base interactions energy: -479.267 where: short stacking energy: -214.458 Base-Backbone interact. energy: 1.230 local terms energy: -232.812672 where: bonds (distance) C4'-P energy: -44.376 bonds (distance) P-C4' energy: -41.506 flat angles C4'-P-C4' energy: -53.612 flat angles P-C4'-P energy: -34.925 tors. eta vs tors. theta energy: -58.394 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: 7, replica: 6 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -838.976416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.976416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.976416 (E_RNA) where: Base-Base interactions energy: -472.901 where: short stacking energy: -207.268 Base-Backbone interact. energy: -1.649 local terms energy: -229.426737 where: bonds (distance) C4'-P energy: -39.424 bonds (distance) P-C4' energy: -48.029 flat angles C4'-P-C4' energy: -53.245 flat angles P-C4'-P energy: -39.679 tors. eta vs tors. theta energy: -49.050 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: 8, replica: 2 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -806.877651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.877651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.877651 (E_RNA) where: Base-Base interactions energy: -444.111 where: short stacking energy: -178.500 Base-Backbone interact. energy: 2.120 local terms energy: -229.886561 where: bonds (distance) C4'-P energy: -41.192 bonds (distance) P-C4' energy: -63.166 flat angles C4'-P-C4' energy: -38.570 flat angles P-C4'-P energy: -36.655 tors. eta vs tors. theta energy: -50.304 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: 9, replica: 10 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -755.204020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.204020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.804020 (E_RNA) where: Base-Base interactions energy: -393.670 where: short stacking energy: -170.866 Base-Backbone interact. energy: 0.568 local terms energy: -230.701799 where: bonds (distance) C4'-P energy: -42.534 bonds (distance) P-C4' energy: -56.464 flat angles C4'-P-C4' energy: -54.776 flat angles P-C4'-P energy: -28.579 tors. eta vs tors. theta energy: -48.349 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: 10, replica: 8 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -769.776174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.776174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.776174 (E_RNA) where: Base-Base interactions energy: -408.937 where: short stacking energy: -179.635 Base-Backbone interact. energy: 0.531 local terms energy: -226.370120 where: bonds (distance) C4'-P energy: -31.347 bonds (distance) P-C4' energy: -52.206 flat angles C4'-P-C4' energy: -51.891 flat angles P-C4'-P energy: -38.430 tors. eta vs tors. theta energy: -52.496 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: 1, replica: 9 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -1101.006586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.006586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.206586 (E_RNA) where: Base-Base interactions energy: -663.011 where: short stacking energy: -267.562 Base-Backbone interact. energy: 0.070 local terms energy: -301.265919 where: bonds (distance) C4'-P energy: -55.225 bonds (distance) P-C4' energy: -57.370 flat angles C4'-P-C4' energy: -66.411 flat angles P-C4'-P energy: -42.901 tors. eta vs tors. theta energy: -79.359 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: 2, replica: 4 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -1087.943297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.943297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.143297 (E_RNA) where: Base-Base interactions energy: -670.283 where: short stacking energy: -275.985 Base-Backbone interact. energy: -0.888 local terms energy: -279.972077 where: bonds (distance) C4'-P energy: -48.684 bonds (distance) P-C4' energy: -48.225 flat angles C4'-P-C4' energy: -67.831 flat angles P-C4'-P energy: -39.490 tors. eta vs tors. theta energy: -75.742 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: 3, replica: 7 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -1034.693784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.693784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.693784 (E_RNA) where: Base-Base interactions energy: -611.690 where: short stacking energy: -259.052 Base-Backbone interact. energy: -0.951 local terms energy: -287.052838 where: bonds (distance) C4'-P energy: -46.461 bonds (distance) P-C4' energy: -52.302 flat angles C4'-P-C4' energy: -68.164 flat angles P-C4'-P energy: -40.768 tors. eta vs tors. theta energy: -79.357 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: 4, replica: 1 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -910.553100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.553100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.353100 (E_RNA) where: Base-Base interactions energy: -516.295 where: short stacking energy: -226.573 Base-Backbone interact. energy: -0.469 local terms energy: -260.589132 where: bonds (distance) C4'-P energy: -45.969 bonds (distance) P-C4' energy: -54.759 flat angles C4'-P-C4' energy: -52.300 flat angles P-C4'-P energy: -44.750 tors. eta vs tors. theta energy: -62.811 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: 5, replica: 3 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -918.604791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.604791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.804791 (E_RNA) where: Base-Base interactions energy: -517.845 where: short stacking energy: -209.657 Base-Backbone interact. energy: -0.526 local terms energy: -263.434175 where: bonds (distance) C4'-P energy: -50.575 bonds (distance) P-C4' energy: -49.765 flat angles C4'-P-C4' energy: -61.429 flat angles P-C4'-P energy: -41.961 tors. eta vs tors. theta energy: -59.703 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -870.547192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.547192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.347192 (E_RNA) where: Base-Base interactions energy: -484.026 where: short stacking energy: -223.236 Base-Backbone interact. energy: -1.398 local terms energy: -251.922696 where: bonds (distance) C4'-P energy: -43.599 bonds (distance) P-C4' energy: -48.395 flat angles C4'-P-C4' energy: -61.079 flat angles P-C4'-P energy: -37.580 tors. eta vs tors. theta energy: -61.270 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: 7, replica: 2 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -819.784440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.784440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.584440 (E_RNA) where: Base-Base interactions energy: -464.551 where: short stacking energy: -202.010 Base-Backbone interact. energy: -1.285 local terms energy: -220.749192 where: bonds (distance) C4'-P energy: -46.812 bonds (distance) P-C4' energy: -46.939 flat angles C4'-P-C4' energy: -47.895 flat angles P-C4'-P energy: -19.260 tors. eta vs tors. theta energy: -59.843 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: 8, replica: 6 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -794.408560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.408560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.008560 (E_RNA) where: Base-Base interactions energy: -419.172 where: short stacking energy: -193.023 Base-Backbone interact. energy: 0.191 local terms energy: -244.027730 where: bonds (distance) C4'-P energy: -51.500 bonds (distance) P-C4' energy: -49.974 flat angles C4'-P-C4' energy: -55.134 flat angles P-C4'-P energy: -28.313 tors. eta vs tors. theta energy: -59.107 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. 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: -770.156425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.156425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.756425 (E_RNA) where: Base-Base interactions energy: -427.383 where: short stacking energy: -156.830 Base-Backbone interact. energy: -0.553 local terms energy: -210.820729 where: bonds (distance) C4'-P energy: -36.746 bonds (distance) P-C4' energy: -44.804 flat angles C4'-P-C4' energy: -55.175 flat angles P-C4'-P energy: -30.030 tors. eta vs tors. theta energy: -44.067 Dist. restrs. and SS energy: -131.400 (S_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: 162 Temperature: 1.350000 Total energy: -763.607351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.607351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.207351 (E_RNA) where: Base-Base interactions energy: -415.983 where: short stacking energy: -169.877 Base-Backbone interact. energy: 0.181 local terms energy: -216.404943 where: bonds (distance) C4'-P energy: -42.102 bonds (distance) P-C4' energy: -42.636 flat angles C4'-P-C4' energy: -44.003 flat angles P-C4'-P energy: -37.494 tors. eta vs tors. theta energy: -50.170 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -1098.553128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.553128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.753128 (E_RNA) where: Base-Base interactions energy: -661.702 where: short stacking energy: -272.479 Base-Backbone interact. energy: -0.300 local terms energy: -299.750943 where: bonds (distance) C4'-P energy: -50.011 bonds (distance) P-C4' energy: -52.859 flat angles C4'-P-C4' energy: -68.094 flat angles P-C4'-P energy: -44.765 tors. eta vs tors. theta energy: -84.021 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: 163 Temperature: 0.950000 Total energy: -1077.964119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.964119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.964119 (E_RNA) where: Base-Base interactions energy: -663.327 where: short stacking energy: -259.048 Base-Backbone interact. energy: -0.883 local terms energy: -278.754472 where: bonds (distance) C4'-P energy: -51.905 bonds (distance) P-C4' energy: -51.139 flat angles C4'-P-C4' energy: -68.405 flat angles P-C4'-P energy: -29.951 tors. eta vs tors. theta energy: -77.354 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: 3, replica: 7 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -1023.133143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.133143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.333143 (E_RNA) where: Base-Base interactions energy: -607.948 where: short stacking energy: -255.261 Base-Backbone interact. energy: -1.696 local terms energy: -276.688652 where: bonds (distance) C4'-P energy: -48.641 bonds (distance) P-C4' energy: -52.700 flat angles C4'-P-C4' energy: -65.111 flat angles P-C4'-P energy: -30.703 tors. eta vs tors. theta energy: -79.534 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: 1 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -919.444681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.444681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.644681 (E_RNA) where: Base-Base interactions energy: -520.334 where: short stacking energy: -230.678 Base-Backbone interact. energy: 3.403 local terms energy: -265.713432 where: bonds (distance) C4'-P energy: -48.988 bonds (distance) P-C4' energy: -57.092 flat angles C4'-P-C4' energy: -55.643 flat angles P-C4'-P energy: -39.404 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: 5, replica: 3 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -921.961781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.961781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.161781 (E_RNA) where: Base-Base interactions energy: -513.563 where: short stacking energy: -206.244 Base-Backbone interact. energy: -3.442 local terms energy: -268.156335 where: bonds (distance) C4'-P energy: -62.220 bonds (distance) P-C4' energy: -59.113 flat angles C4'-P-C4' energy: -50.701 flat angles P-C4'-P energy: -39.900 tors. eta vs tors. theta energy: -56.223 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: 6, replica: 5 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -854.970128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.970128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.970128 (E_RNA) where: Base-Base interactions energy: -497.312 where: short stacking energy: -207.394 Base-Backbone interact. energy: -0.918 local terms energy: -221.740286 where: bonds (distance) C4'-P energy: -35.312 bonds (distance) P-C4' energy: -51.380 flat angles C4'-P-C4' energy: -50.841 flat angles P-C4'-P energy: -34.223 tors. eta vs tors. theta energy: -49.985 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: 7, replica: 2 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -814.161146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.161146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.361146 (E_RNA) where: Base-Base interactions energy: -432.872 where: short stacking energy: -193.435 Base-Backbone interact. energy: 0.422 local terms energy: -244.910944 where: bonds (distance) C4'-P energy: -44.086 bonds (distance) P-C4' energy: -46.020 flat angles C4'-P-C4' energy: -61.757 flat angles P-C4'-P energy: -40.902 tors. eta vs tors. theta energy: -52.146 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: 8, replica: 8 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -743.613093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.613093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.613093 (E_RNA) where: Base-Base interactions energy: -407.561 where: short stacking energy: -167.922 Base-Backbone interact. energy: -0.977 local terms energy: -200.074382 where: bonds (distance) C4'-P energy: -43.317 bonds (distance) P-C4' energy: -45.990 flat angles C4'-P-C4' energy: -42.629 flat angles P-C4'-P energy: -24.434 tors. eta vs tors. theta energy: -43.704 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: 9, replica: 6 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -783.593152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.593152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.193152 (E_RNA) where: Base-Base interactions energy: -429.538 where: short stacking energy: -182.420 Base-Backbone interact. energy: -1.650 local terms energy: -221.005234 where: bonds (distance) C4'-P energy: -39.035 bonds (distance) P-C4' energy: -57.117 flat angles C4'-P-C4' energy: -45.606 flat angles P-C4'-P energy: -31.808 tors. eta vs tors. theta energy: -47.439 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: 10, replica: 10 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -746.412126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.412126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.612126 (E_RNA) where: Base-Base interactions energy: -385.376 where: short stacking energy: -165.529 Base-Backbone interact. energy: -0.128 local terms energy: -224.108300 where: bonds (distance) C4'-P energy: -53.491 bonds (distance) P-C4' energy: -43.313 flat angles C4'-P-C4' energy: -51.726 flat angles P-C4'-P energy: -32.686 tors. eta vs tors. theta energy: -42.892 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -1098.950337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.950337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.150337 (E_RNA) where: Base-Base interactions energy: -661.428 where: short stacking energy: -278.721 Base-Backbone interact. energy: -2.105 local terms energy: -298.617474 where: bonds (distance) C4'-P energy: -57.942 bonds (distance) P-C4' energy: -54.881 flat angles C4'-P-C4' energy: -57.863 flat angles P-C4'-P energy: -43.395 tors. eta vs tors. theta energy: -84.537 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -1082.196210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.196210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.196210 (E_RNA) where: Base-Base interactions energy: -653.184 where: short stacking energy: -271.550 Base-Backbone interact. energy: -2.209 local terms energy: -291.803503 where: bonds (distance) C4'-P energy: -47.850 bonds (distance) P-C4' energy: -57.229 flat angles C4'-P-C4' energy: -60.549 flat angles P-C4'-P energy: -50.016 tors. eta vs tors. theta energy: -76.160 Dist. restrs. and SS energy: -135.000 (S_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: 164 Temperature: 1.000000 Total energy: -1016.932795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.932795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.732795 (E_RNA) where: Base-Base interactions energy: -596.938 where: short stacking energy: -243.568 Base-Backbone interact. energy: -1.476 local terms energy: -285.318383 where: bonds (distance) C4'-P energy: -52.049 bonds (distance) P-C4' energy: -51.760 flat angles C4'-P-C4' energy: -63.499 flat angles P-C4'-P energy: -44.169 tors. eta vs tors. theta energy: -73.841 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: 1 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -958.878303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.878303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.678303 (E_RNA) where: Base-Base interactions energy: -545.222 where: short stacking energy: -241.105 Base-Backbone interact. energy: -0.385 local terms energy: -280.071337 where: bonds (distance) C4'-P energy: -48.089 bonds (distance) P-C4' energy: -57.659 flat angles C4'-P-C4' energy: -66.662 flat angles P-C4'-P energy: -31.420 tors. eta vs tors. theta energy: -76.241 Dist. restrs. and SS energy: -133.200 (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: 164 Temperature: 1.100000 Total energy: -908.163884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.163884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.963884 (E_RNA) where: Base-Base interactions energy: -503.126 where: short stacking energy: -230.695 Base-Backbone interact. energy: -1.815 local terms energy: -270.022550 where: bonds (distance) C4'-P energy: -59.335 bonds (distance) P-C4' energy: -54.007 flat angles C4'-P-C4' energy: -57.555 flat angles P-C4'-P energy: -34.583 tors. eta vs tors. theta energy: -64.542 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -845.229816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.229816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.029816 (E_RNA) where: Base-Base interactions energy: -454.287 where: short stacking energy: -195.477 Base-Backbone interact. energy: 0.376 local terms energy: -258.119079 where: bonds (distance) C4'-P energy: -61.559 bonds (distance) P-C4' energy: -47.002 flat angles C4'-P-C4' energy: -44.671 flat angles P-C4'-P energy: -41.151 tors. eta vs tors. theta energy: -63.735 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: 8 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -810.363955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.363955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.563955 (E_RNA) where: Base-Base interactions energy: -443.347 where: short stacking energy: -198.266 Base-Backbone interact. energy: 1.537 local terms energy: -231.753571 where: bonds (distance) C4'-P energy: -48.234 bonds (distance) P-C4' energy: -41.301 flat angles C4'-P-C4' energy: -57.618 flat angles P-C4'-P energy: -32.127 tors. eta vs tors. theta energy: -52.474 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: 8, replica: 2 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -804.620490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.620490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.620490 (E_RNA) where: Base-Base interactions energy: -436.368 where: short stacking energy: -198.317 Base-Backbone interact. energy: -0.524 local terms energy: -232.729176 where: bonds (distance) C4'-P energy: -39.532 bonds (distance) P-C4' energy: -44.760 flat angles C4'-P-C4' energy: -53.647 flat angles P-C4'-P energy: -40.709 tors. eta vs tors. theta energy: -54.080 Dist. restrs. and SS energy: -135.000 (S_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: 164 Temperature: 1.300000 Total energy: -755.645028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.645028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.245028 (E_RNA) where: Base-Base interactions energy: -396.966 where: short stacking energy: -175.718 Base-Backbone interact. energy: -0.946 local terms energy: -226.333392 where: bonds (distance) C4'-P energy: -50.312 bonds (distance) P-C4' energy: -38.597 flat angles C4'-P-C4' energy: -51.031 flat angles P-C4'-P energy: -39.542 tors. eta vs tors. theta energy: -46.852 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: 10, replica: 6 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -751.924566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.924566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.324566 (E_RNA) where: Base-Base interactions energy: -397.360 where: short stacking energy: -142.070 Base-Backbone interact. energy: -0.803 local terms energy: -224.161989 where: bonds (distance) C4'-P energy: -46.564 bonds (distance) P-C4' energy: -55.074 flat angles C4'-P-C4' energy: -50.720 flat angles P-C4'-P energy: -36.273 tors. eta vs tors. theta energy: -35.531 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -1097.489076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.489076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.689076 (E_RNA) where: Base-Base interactions energy: -656.362 where: short stacking energy: -270.611 Base-Backbone interact. energy: -1.947 local terms energy: -302.380300 where: bonds (distance) C4'-P energy: -59.941 bonds (distance) P-C4' energy: -57.132 flat angles C4'-P-C4' energy: -62.905 flat angles P-C4'-P energy: -40.662 tors. eta vs tors. theta energy: -81.740 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: 4 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -1107.376503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.376503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.376503 (E_RNA) where: Base-Base interactions energy: -686.338 where: short stacking energy: -280.380 Base-Backbone interact. energy: 4.249 local terms energy: -290.287397 where: bonds (distance) C4'-P energy: -59.236 bonds (distance) P-C4' energy: -49.108 flat angles C4'-P-C4' energy: -65.125 flat angles P-C4'-P energy: -38.306 tors. eta vs tors. theta energy: -78.513 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: 3, replica: 7 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -1036.081966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.081966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.681966 (E_RNA) where: Base-Base interactions energy: -605.741 where: short stacking energy: -239.752 Base-Backbone interact. energy: -1.675 local terms energy: -297.265312 where: bonds (distance) C4'-P energy: -57.269 bonds (distance) P-C4' energy: -58.593 flat angles C4'-P-C4' energy: -60.952 flat angles P-C4'-P energy: -46.240 tors. eta vs tors. theta energy: -74.212 Dist. restrs. and SS energy: -131.400 (S_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: 165 Temperature: 1.050000 Total energy: -941.359266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.359266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.559266 (E_RNA) where: Base-Base interactions energy: -539.788 where: short stacking energy: -227.287 Base-Backbone interact. energy: -0.664 local terms energy: -264.107507 where: bonds (distance) C4'-P energy: -48.389 bonds (distance) P-C4' energy: -49.629 flat angles C4'-P-C4' energy: -66.581 flat angles P-C4'-P energy: -36.041 tors. eta vs tors. theta energy: -63.468 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: 3 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -907.833887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.833887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.633887 (E_RNA) where: Base-Base interactions energy: -515.638 where: short stacking energy: -234.590 Base-Backbone interact. energy: -1.376 local terms energy: -257.620642 where: bonds (distance) C4'-P energy: -47.810 bonds (distance) P-C4' energy: -51.694 flat angles C4'-P-C4' energy: -56.803 flat angles P-C4'-P energy: -33.060 tors. eta vs tors. theta energy: -68.253 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: 6, replica: 5 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -869.252779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.252779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.252779 (E_RNA) where: Base-Base interactions energy: -479.292 where: short stacking energy: -199.982 Base-Backbone interact. energy: -1.723 local terms energy: -253.238282 where: bonds (distance) C4'-P energy: -34.292 bonds (distance) P-C4' energy: -52.964 flat angles C4'-P-C4' energy: -63.605 flat angles P-C4'-P energy: -43.019 tors. eta vs tors. theta energy: -59.358 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -789.992548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.992548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.992548 (E_RNA) where: Base-Base interactions energy: -424.392 where: short stacking energy: -179.270 Base-Backbone interact. energy: -0.926 local terms energy: -229.673998 where: bonds (distance) C4'-P energy: -55.635 bonds (distance) P-C4' energy: -48.960 flat angles C4'-P-C4' energy: -43.640 flat angles P-C4'-P energy: -35.105 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: 8, replica: 10 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -768.703338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.703338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.503338 (E_RNA) where: Base-Base interactions energy: -405.594 where: short stacking energy: -176.947 Base-Backbone interact. energy: -0.563 local terms energy: -229.346706 where: bonds (distance) C4'-P energy: -44.993 bonds (distance) P-C4' energy: -53.015 flat angles C4'-P-C4' energy: -45.719 flat angles P-C4'-P energy: -35.240 tors. eta vs tors. theta energy: -50.380 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: 9, replica: 2 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -767.910155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.910155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.910155 (E_RNA) where: Base-Base interactions energy: -410.000 where: short stacking energy: -176.032 Base-Backbone interact. energy: -0.425 local terms energy: -222.485269 where: bonds (distance) C4'-P energy: -43.588 bonds (distance) P-C4' energy: -39.689 flat angles C4'-P-C4' energy: -57.333 flat angles P-C4'-P energy: -33.388 tors. eta vs tors. theta energy: -48.488 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: 10, replica: 6 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -704.903372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.903372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.703372 (E_RNA) where: Base-Base interactions energy: -384.667 where: short stacking energy: -145.930 Base-Backbone interact. energy: -0.637 local terms energy: -186.399620 where: bonds (distance) C4'-P energy: -44.310 bonds (distance) P-C4' energy: -49.725 flat angles C4'-P-C4' energy: -35.887 flat angles P-C4'-P energy: -35.888 tors. eta vs tors. theta energy: -20.589 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: 1, replica: 4 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -1090.514133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.514133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.514133 (E_RNA) where: Base-Base interactions energy: -658.871 where: short stacking energy: -258.190 Base-Backbone interact. energy: 2.271 local terms energy: -298.914297 where: bonds (distance) C4'-P energy: -58.788 bonds (distance) P-C4' energy: -51.582 flat angles C4'-P-C4' energy: -70.346 flat angles P-C4'-P energy: -43.352 tors. eta vs tors. theta energy: -74.847 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: 2, replica: 9 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -1078.682605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.682605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.682605 (E_RNA) where: Base-Base interactions energy: -646.981 where: short stacking energy: -276.082 Base-Backbone interact. energy: -1.349 local terms energy: -295.353454 where: bonds (distance) C4'-P energy: -63.688 bonds (distance) P-C4' energy: -53.375 flat angles C4'-P-C4' energy: -59.236 flat angles P-C4'-P energy: -38.850 tors. eta vs tors. theta energy: -80.204 Dist. restrs. and SS energy: -135.000 (S_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: 166 Temperature: 1.000000 Total energy: -1035.128147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.128147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.328147 (E_RNA) where: Base-Base interactions energy: -624.124 where: short stacking energy: -257.127 Base-Backbone interact. energy: -0.820 local terms energy: -273.383526 where: bonds (distance) C4'-P energy: -56.548 bonds (distance) P-C4' energy: -44.814 flat angles C4'-P-C4' energy: -53.916 flat angles P-C4'-P energy: -37.821 tors. eta vs tors. theta energy: -80.285 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: 4, replica: 1 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -920.834832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.834832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.034832 (E_RNA) where: Base-Base interactions energy: -521.109 where: short stacking energy: -217.823 Base-Backbone interact. energy: 1.165 local terms energy: -264.091674 where: bonds (distance) C4'-P energy: -50.420 bonds (distance) P-C4' energy: -61.130 flat angles C4'-P-C4' energy: -51.682 flat angles P-C4'-P energy: -43.886 tors. eta vs tors. theta energy: -56.974 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: 5, replica: 3 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -915.487293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.487293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.287293 (E_RNA) where: Base-Base interactions energy: -538.313 where: short stacking energy: -234.096 Base-Backbone interact. energy: -0.536 local terms energy: -243.438366 where: bonds (distance) C4'-P energy: -45.935 bonds (distance) P-C4' energy: -51.887 flat angles C4'-P-C4' energy: -47.683 flat angles P-C4'-P energy: -33.231 tors. eta vs tors. theta energy: -64.701 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: 6, replica: 5 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -830.787547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.787547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.987547 (E_RNA) where: Base-Base interactions energy: -462.734 where: short stacking energy: -193.179 Base-Backbone interact. energy: -1.437 local terms energy: -229.816236 where: bonds (distance) C4'-P energy: -43.523 bonds (distance) P-C4' energy: -54.375 flat angles C4'-P-C4' energy: -50.919 flat angles P-C4'-P energy: -30.500 tors. eta vs tors. theta energy: -50.499 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: 7, replica: 10 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -804.131730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.131730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.931730 (E_RNA) where: Base-Base interactions energy: -418.808 where: short stacking energy: -179.290 Base-Backbone interact. energy: -0.380 local terms energy: -251.743953 where: bonds (distance) C4'-P energy: -50.000 bonds (distance) P-C4' energy: -61.180 flat angles C4'-P-C4' energy: -53.473 flat angles P-C4'-P energy: -37.540 tors. eta vs tors. theta energy: -49.551 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -770.845025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.845025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.645025 (E_RNA) where: Base-Base interactions energy: -416.598 where: short stacking energy: -160.226 Base-Backbone interact. energy: -2.756 local terms energy: -218.290946 where: bonds (distance) C4'-P energy: -39.910 bonds (distance) P-C4' energy: -44.977 flat angles C4'-P-C4' energy: -57.522 flat angles P-C4'-P energy: -34.935 tors. eta vs tors. theta energy: -40.947 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: 9, replica: 6 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -756.419717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.419717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.219717 (E_RNA) where: Base-Base interactions energy: -397.168 where: short stacking energy: -171.276 Base-Backbone interact. energy: 0.548 local terms energy: -226.599821 where: bonds (distance) C4'-P energy: -52.947 bonds (distance) P-C4' energy: -47.928 flat angles C4'-P-C4' energy: -49.993 flat angles P-C4'-P energy: -34.817 tors. eta vs tors. theta energy: -40.915 Dist. restrs. and SS energy: -133.200 (S_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: 166 Temperature: 1.350000 Total energy: -770.181786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.181786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.181786 (E_RNA) where: Base-Base interactions energy: -421.180 where: short stacking energy: -174.279 Base-Backbone interact. energy: -0.845 local terms energy: -213.156620 where: bonds (distance) C4'-P energy: -40.102 bonds (distance) P-C4' energy: -44.568 flat angles C4'-P-C4' energy: -43.593 flat angles P-C4'-P energy: -38.587 tors. eta vs tors. theta energy: -46.307 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: 1, replica: 4 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -1090.440582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.440582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.640582 (E_RNA) where: Base-Base interactions energy: -662.729 where: short stacking energy: -262.136 Base-Backbone interact. energy: -0.919 local terms energy: -289.992199 where: bonds (distance) C4'-P energy: -62.084 bonds (distance) P-C4' energy: -62.112 flat angles C4'-P-C4' energy: -59.338 flat angles P-C4'-P energy: -35.829 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: 9 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -1062.628078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.628078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.228078 (E_RNA) where: Base-Base interactions energy: -641.907 where: short stacking energy: -257.596 Base-Backbone interact. energy: -1.087 local terms energy: -288.234979 where: bonds (distance) C4'-P energy: -57.531 bonds (distance) P-C4' energy: -51.641 flat angles C4'-P-C4' energy: -66.715 flat angles P-C4'-P energy: -38.566 tors. eta vs tors. theta energy: -73.782 Dist. restrs. and SS energy: -131.400 (S_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: 167 Temperature: 1.000000 Total energy: -1029.360487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.360487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.960487 (E_RNA) where: Base-Base interactions energy: -610.170 where: short stacking energy: -242.475 Base-Backbone interact. energy: -1.300 local terms energy: -286.490512 where: bonds (distance) C4'-P energy: -53.999 bonds (distance) P-C4' energy: -57.905 flat angles C4'-P-C4' energy: -57.031 flat angles P-C4'-P energy: -33.998 tors. eta vs tors. theta energy: -83.556 Dist. restrs. and SS energy: -131.400 (S_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: 167 Temperature: 1.050000 Total energy: -936.052057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.052057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.252057 (E_RNA) where: Base-Base interactions energy: -534.184 where: short stacking energy: -221.654 Base-Backbone interact. energy: -0.892 local terms energy: -264.175357 where: bonds (distance) C4'-P energy: -46.080 bonds (distance) P-C4' energy: -54.813 flat angles C4'-P-C4' energy: -60.036 flat angles P-C4'-P energy: -34.894 tors. eta vs tors. theta energy: -68.353 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -902.976562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.976562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.176562 (E_RNA) where: Base-Base interactions energy: -504.006 where: short stacking energy: -228.746 Base-Backbone interact. energy: -1.085 local terms energy: -261.086067 where: bonds (distance) C4'-P energy: -45.772 bonds (distance) P-C4' energy: -59.002 flat angles C4'-P-C4' energy: -58.881 flat angles P-C4'-P energy: -34.713 tors. eta vs tors. theta energy: -62.718 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -843.080279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.080279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.880279 (E_RNA) where: Base-Base interactions energy: -474.160 where: short stacking energy: -204.475 Base-Backbone interact. energy: 0.024 local terms energy: -235.744983 where: bonds (distance) C4'-P energy: -38.369 bonds (distance) P-C4' energy: -50.876 flat angles C4'-P-C4' energy: -53.383 flat angles P-C4'-P energy: -30.079 tors. eta vs tors. theta energy: -63.038 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: 10 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -791.330348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.330348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.730348 (E_RNA) where: Base-Base interactions energy: -423.440 where: short stacking energy: -196.608 Base-Backbone interact. energy: -0.619 local terms energy: -237.671490 where: bonds (distance) C4'-P energy: -52.849 bonds (distance) P-C4' energy: -45.093 flat angles C4'-P-C4' energy: -49.918 flat angles P-C4'-P energy: -31.807 tors. eta vs tors. theta energy: -58.005 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -802.421969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.421969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.421969 (E_RNA) where: Base-Base interactions energy: -429.771 where: short stacking energy: -180.837 Base-Backbone interact. energy: -0.549 local terms energy: -237.102212 where: bonds (distance) C4'-P energy: -55.510 bonds (distance) P-C4' energy: -47.430 flat angles C4'-P-C4' energy: -50.691 flat angles P-C4'-P energy: -27.850 tors. eta vs tors. theta energy: -55.621 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: 9, replica: 8 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -765.203326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.203326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.603326 (E_RNA) where: Base-Base interactions energy: -409.876 where: short stacking energy: -180.070 Base-Backbone interact. energy: 0.603 local terms energy: -226.330574 where: bonds (distance) C4'-P energy: -58.298 bonds (distance) P-C4' energy: -50.300 flat angles C4'-P-C4' energy: -44.371 flat angles P-C4'-P energy: -30.752 tors. eta vs tors. theta energy: -42.610 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: 10, replica: 2 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -746.846892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.846892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.846892 (E_RNA) where: Base-Base interactions energy: -397.332 where: short stacking energy: -159.256 Base-Backbone interact. energy: 0.804 local terms energy: -215.318335 where: bonds (distance) C4'-P energy: -38.690 bonds (distance) P-C4' energy: -47.637 flat angles C4'-P-C4' energy: -51.733 flat angles P-C4'-P energy: -32.921 tors. eta vs tors. theta energy: -44.336 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: 1, replica: 4 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -1115.906237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.906237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.106237 (E_RNA) where: Base-Base interactions energy: -692.808 where: short stacking energy: -274.969 Base-Backbone interact. energy: -2.565 local terms energy: -283.732992 where: bonds (distance) C4'-P energy: -47.449 bonds (distance) P-C4' energy: -54.359 flat angles C4'-P-C4' energy: -55.856 flat angles P-C4'-P energy: -49.770 tors. eta vs tors. theta energy: -76.300 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: 2, replica: 9 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -1053.105006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.105006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.105006 (E_RNA) where: Base-Base interactions energy: -618.470 where: short stacking energy: -241.306 Base-Backbone interact. energy: -2.706 local terms energy: -296.929228 where: bonds (distance) C4'-P energy: -55.524 bonds (distance) P-C4' energy: -54.874 flat angles C4'-P-C4' energy: -62.394 flat angles P-C4'-P energy: -44.900 tors. eta vs tors. theta energy: -79.237 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: 3, replica: 7 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -1033.513400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.513400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.113400 (E_RNA) where: Base-Base interactions energy: -613.824 where: short stacking energy: -234.334 Base-Backbone interact. energy: -1.611 local terms energy: -286.678426 where: bonds (distance) C4'-P energy: -51.938 bonds (distance) P-C4' energy: -59.123 flat angles C4'-P-C4' energy: -53.334 flat angles P-C4'-P energy: -40.005 tors. eta vs tors. theta energy: -82.278 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: 4, replica: 1 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -927.849569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.849569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.049569 (E_RNA) where: Base-Base interactions energy: -524.137 where: short stacking energy: -229.163 Base-Backbone interact. energy: -1.247 local terms energy: -265.665553 where: bonds (distance) C4'-P energy: -44.494 bonds (distance) P-C4' energy: -56.371 flat angles C4'-P-C4' energy: -62.448 flat angles P-C4'-P energy: -31.095 tors. eta vs tors. theta energy: -71.258 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -891.537381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.537381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.337381 (E_RNA) where: Base-Base interactions energy: -496.833 where: short stacking energy: -217.836 Base-Backbone interact. energy: -2.018 local terms energy: -259.485853 where: bonds (distance) C4'-P energy: -53.038 bonds (distance) P-C4' energy: -60.361 flat angles C4'-P-C4' energy: -49.518 flat angles P-C4'-P energy: -31.956 tors. eta vs tors. theta energy: -64.613 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: 6, replica: 5 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -840.971351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.971351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.771351 (E_RNA) where: Base-Base interactions energy: -462.834 where: short stacking energy: -209.851 Base-Backbone interact. energy: 2.371 local terms energy: -247.308452 where: bonds (distance) C4'-P energy: -49.759 bonds (distance) P-C4' energy: -54.816 flat angles C4'-P-C4' energy: -50.057 flat angles P-C4'-P energy: -38.391 tors. eta vs tors. theta energy: -54.286 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: 7, replica: 6 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -827.729611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.729611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.729611 (E_RNA) where: Base-Base interactions energy: -454.046 where: short stacking energy: -207.383 Base-Backbone interact. energy: -1.154 local terms energy: -237.529334 where: bonds (distance) C4'-P energy: -47.156 bonds (distance) P-C4' energy: -40.789 flat angles C4'-P-C4' energy: -59.313 flat angles P-C4'-P energy: -35.311 tors. eta vs tors. theta energy: -54.960 Dist. restrs. and SS energy: -135.000 (S_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: 168 Temperature: 1.250000 Total energy: -799.905242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.905242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.305242 (E_RNA) where: Base-Base interactions energy: -442.380 where: short stacking energy: -188.283 Base-Backbone interact. energy: 7.284 local terms energy: -235.208861 where: bonds (distance) C4'-P energy: -52.660 bonds (distance) P-C4' energy: -47.973 flat angles C4'-P-C4' energy: -51.499 flat angles P-C4'-P energy: -31.409 tors. eta vs tors. theta energy: -51.667 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. 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: -781.402240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.402240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.202240 (E_RNA) where: Base-Base interactions energy: -408.538 where: short stacking energy: -175.773 Base-Backbone interact. energy: 3.333 local terms energy: -242.996361 where: bonds (distance) C4'-P energy: -51.020 bonds (distance) P-C4' energy: -60.371 flat angles C4'-P-C4' energy: -52.067 flat angles P-C4'-P energy: -32.828 tors. eta vs tors. theta energy: -46.711 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: 10, replica: 2 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -750.797292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.797292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.597292 (E_RNA) where: Base-Base interactions energy: -421.149 where: short stacking energy: -175.628 Base-Backbone interact. energy: -2.095 local terms energy: -194.352672 where: bonds (distance) C4'-P energy: -44.112 bonds (distance) P-C4' energy: -48.608 flat angles C4'-P-C4' energy: -48.855 flat angles P-C4'-P energy: -12.599 tors. eta vs tors. theta energy: -40.178 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -1105.898949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.898949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.098949 (E_RNA) where: Base-Base interactions energy: -670.501 where: short stacking energy: -264.559 Base-Backbone interact. energy: 1.771 local terms energy: -300.368349 where: bonds (distance) C4'-P energy: -53.536 bonds (distance) P-C4' energy: -55.303 flat angles C4'-P-C4' energy: -58.961 flat angles P-C4'-P energy: -55.205 tors. eta vs tors. theta energy: -77.363 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: 2, replica: 7 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -1039.308929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.308929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.508929 (E_RNA) where: Base-Base interactions energy: -597.931 where: short stacking energy: -255.400 Base-Backbone interact. energy: -0.775 local terms energy: -303.801996 where: bonds (distance) C4'-P energy: -63.359 bonds (distance) P-C4' energy: -57.476 flat angles C4'-P-C4' energy: -60.429 flat angles P-C4'-P energy: -44.820 tors. eta vs tors. theta energy: -77.718 Dist. restrs. and SS energy: -136.800 (S_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: 169 Temperature: 1.000000 Total energy: -1048.316989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.316989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.516989 (E_RNA) where: Base-Base interactions energy: -621.943 where: short stacking energy: -270.869 Base-Backbone interact. energy: -2.140 local terms energy: -287.434354 where: bonds (distance) C4'-P energy: -51.242 bonds (distance) P-C4' energy: -54.730 flat angles C4'-P-C4' energy: -59.145 flat angles P-C4'-P energy: -42.417 tors. eta vs tors. theta energy: -79.900 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: 4, replica: 1 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -938.714229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.714229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.714229 (E_RNA) where: Base-Base interactions energy: -549.425 where: short stacking energy: -237.913 Base-Backbone interact. energy: 0.622 local terms energy: -254.910909 where: bonds (distance) C4'-P energy: -47.390 bonds (distance) P-C4' energy: -43.381 flat angles C4'-P-C4' energy: -60.664 flat angles P-C4'-P energy: -30.805 tors. eta vs tors. theta energy: -72.671 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: 5, replica: 3 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -916.154603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.154603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.754603 (E_RNA) where: Base-Base interactions energy: -503.392 where: short stacking energy: -221.056 Base-Backbone interact. energy: -1.320 local terms energy: -280.042931 where: bonds (distance) C4'-P energy: -47.226 bonds (distance) P-C4' energy: -56.568 flat angles C4'-P-C4' energy: -62.554 flat angles P-C4'-P energy: -44.041 tors. eta vs tors. theta energy: -69.654 Dist. restrs. and SS energy: -131.400 (S_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: 169 Temperature: 1.150000 Total energy: -838.808742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.808742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.608742 (E_RNA) where: Base-Base interactions energy: -472.494 where: short stacking energy: -202.342 Base-Backbone interact. energy: -0.337 local terms energy: -232.777459 where: bonds (distance) C4'-P energy: -49.223 bonds (distance) P-C4' energy: -45.833 flat angles C4'-P-C4' energy: -55.740 flat angles P-C4'-P energy: -32.885 tors. eta vs tors. theta energy: -49.096 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: 7, replica: 5 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -802.438789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.438789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.238789 (E_RNA) where: Base-Base interactions energy: -431.716 where: short stacking energy: -210.652 Base-Backbone interact. energy: -0.625 local terms energy: -236.897725 where: bonds (distance) C4'-P energy: -44.634 bonds (distance) P-C4' energy: -50.054 flat angles C4'-P-C4' energy: -50.444 flat angles P-C4'-P energy: -29.340 tors. eta vs tors. theta energy: -62.426 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -785.202431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.202431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.402431 (E_RNA) where: Base-Base interactions energy: -419.141 where: short stacking energy: -181.154 Base-Backbone interact. energy: -0.652 local terms energy: -228.609384 where: bonds (distance) C4'-P energy: -47.676 bonds (distance) P-C4' energy: -53.481 flat angles C4'-P-C4' energy: -35.136 flat angles P-C4'-P energy: -46.437 tors. eta vs tors. theta energy: -45.880 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -773.318206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.318206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.318206 (E_RNA) where: Base-Base interactions energy: -417.271 where: short stacking energy: -185.057 Base-Backbone interact. energy: -1.090 local terms energy: -219.956659 where: bonds (distance) C4'-P energy: -35.001 bonds (distance) P-C4' energy: -53.239 flat angles C4'-P-C4' energy: -54.731 flat angles P-C4'-P energy: -27.702 tors. eta vs tors. theta energy: -49.284 Dist. restrs. and SS energy: -135.000 (S_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: 169 Temperature: 1.350000 Total energy: -726.078546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.078546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.878546 (E_RNA) where: Base-Base interactions energy: -388.082 where: short stacking energy: -169.954 Base-Backbone interact. energy: -0.334 local terms energy: -204.462275 where: bonds (distance) C4'-P energy: -39.385 bonds (distance) P-C4' energy: -46.453 flat angles C4'-P-C4' energy: -49.073 flat angles P-C4'-P energy: -18.716 tors. eta vs tors. theta energy: -50.835 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -1098.960137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.960137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.960137 (E_RNA) where: Base-Base interactions energy: -664.396 where: short stacking energy: -268.836 Base-Backbone interact. energy: 0.319 local terms energy: -299.882790 where: bonds (distance) C4'-P energy: -64.302 bonds (distance) P-C4' energy: -64.868 flat angles C4'-P-C4' energy: -58.509 flat angles P-C4'-P energy: -36.549 tors. eta vs tors. theta energy: -75.655 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: 2, replica: 7 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -1057.007814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.007814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.207814 (E_RNA) where: Base-Base interactions energy: -617.965 where: short stacking energy: -263.299 Base-Backbone interact. energy: -0.945 local terms energy: -301.297448 where: bonds (distance) C4'-P energy: -55.454 bonds (distance) P-C4' energy: -56.267 flat angles C4'-P-C4' energy: -68.869 flat angles P-C4'-P energy: -35.034 tors. eta vs tors. theta energy: -85.674 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: 3, replica: 9 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -1045.618445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.618445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.618445 (E_RNA) where: Base-Base interactions energy: -632.305 where: short stacking energy: -258.627 Base-Backbone interact. energy: -1.270 local terms energy: -277.044219 where: bonds (distance) C4'-P energy: -52.360 bonds (distance) P-C4' energy: -52.636 flat angles C4'-P-C4' energy: -55.143 flat angles P-C4'-P energy: -42.078 tors. eta vs tors. theta energy: -74.828 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: 4, replica: 1 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -969.726864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.726864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.326864 (E_RNA) where: Base-Base interactions energy: -560.543 where: short stacking energy: -235.115 Base-Backbone interact. energy: -0.077 local terms energy: -277.707248 where: bonds (distance) C4'-P energy: -47.181 bonds (distance) P-C4' energy: -55.873 flat angles C4'-P-C4' energy: -61.130 flat angles P-C4'-P energy: -42.336 tors. eta vs tors. theta energy: -71.187 Dist. restrs. and SS energy: -131.400 (S_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: 170 Temperature: 1.100000 Total energy: -866.352849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.352849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.552849 (E_RNA) where: Base-Base interactions energy: -479.251 where: short stacking energy: -205.994 Base-Backbone interact. energy: -1.818 local terms energy: -248.483698 where: bonds (distance) C4'-P energy: -48.022 bonds (distance) P-C4' energy: -57.084 flat angles C4'-P-C4' energy: -52.032 flat angles P-C4'-P energy: -38.447 tors. eta vs tors. theta energy: -52.898 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: 6, replica: 3 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -893.873750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.873750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.873750 (E_RNA) where: Base-Base interactions energy: -506.821 where: short stacking energy: -217.955 Base-Backbone interact. energy: -0.812 local terms energy: -251.241342 where: bonds (distance) C4'-P energy: -51.140 bonds (distance) P-C4' energy: -48.596 flat angles C4'-P-C4' energy: -56.858 flat angles P-C4'-P energy: -41.625 tors. eta vs tors. theta energy: -53.023 Dist. restrs. and SS energy: -135.000 (S_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: 170 Temperature: 1.200000 Total energy: -816.059672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.059672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.259672 (E_RNA) where: Base-Base interactions energy: -441.107 where: short stacking energy: -191.501 Base-Backbone interact. energy: 1.294 local terms energy: -239.446846 where: bonds (distance) C4'-P energy: -42.034 bonds (distance) P-C4' energy: -55.819 flat angles C4'-P-C4' energy: -52.307 flat angles P-C4'-P energy: -32.279 tors. eta vs tors. theta energy: -57.008 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -790.449827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.449827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.449827 (E_RNA) where: Base-Base interactions energy: -440.947 where: short stacking energy: -172.474 Base-Backbone interact. energy: -1.019 local terms energy: -213.483833 where: bonds (distance) C4'-P energy: -57.968 bonds (distance) P-C4' energy: -47.049 flat angles C4'-P-C4' energy: -45.169 flat angles P-C4'-P energy: -16.334 tors. eta vs tors. theta energy: -46.964 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: 9, replica: 2 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -742.141374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.141374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.941374 (E_RNA) where: Base-Base interactions energy: -387.443 where: short stacking energy: -161.935 Base-Backbone interact. energy: 3.315 local terms energy: -224.813072 where: bonds (distance) C4'-P energy: -55.845 bonds (distance) P-C4' energy: -54.782 flat angles C4'-P-C4' energy: -45.389 flat angles P-C4'-P energy: -32.880 tors. eta vs tors. theta energy: -35.917 Dist. restrs. and SS energy: -133.200 (S_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: 170 Temperature: 1.350000 Total energy: -740.870832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.870832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.070832 (E_RNA) where: Base-Base interactions energy: -397.669 where: short stacking energy: -160.387 Base-Backbone interact. energy: -0.495 local terms energy: -205.907613 where: bonds (distance) C4'-P energy: -37.043 bonds (distance) P-C4' energy: -41.957 flat angles C4'-P-C4' energy: -46.908 flat angles P-C4'-P energy: -34.784 tors. eta vs tors. theta energy: -45.215 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: 1, replica: 4 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -1101.269531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.269531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.669531 (E_RNA) where: Base-Base interactions energy: -661.471 where: short stacking energy: -259.526 Base-Backbone interact. energy: -0.399 local terms energy: -309.799483 where: bonds (distance) C4'-P energy: -60.973 bonds (distance) P-C4' energy: -58.509 flat angles C4'-P-C4' energy: -68.670 flat angles P-C4'-P energy: -45.239 tors. eta vs tors. theta energy: -76.409 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -1054.255727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.255727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.455727 (E_RNA) where: Base-Base interactions energy: -624.038 where: short stacking energy: -244.344 Base-Backbone interact. energy: -0.342 local terms energy: -293.075388 where: bonds (distance) C4'-P energy: -52.539 bonds (distance) P-C4' energy: -59.099 flat angles C4'-P-C4' energy: -59.662 flat angles P-C4'-P energy: -48.243 tors. eta vs tors. theta energy: -73.533 Dist. restrs. and SS energy: -136.800 (S_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: -1021.138112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.138112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.338112 (E_RNA) where: Base-Base interactions energy: -593.527 where: short stacking energy: -245.743 Base-Backbone interact. energy: -1.788 local terms energy: -289.022963 where: bonds (distance) C4'-P energy: -54.335 bonds (distance) P-C4' energy: -57.630 flat angles C4'-P-C4' energy: -62.235 flat angles P-C4'-P energy: -43.632 tors. eta vs tors. theta energy: -71.191 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -979.380061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.380061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.980061 (E_RNA) where: Base-Base interactions energy: -565.285 where: short stacking energy: -229.541 Base-Backbone interact. energy: -0.518 local terms energy: -282.177005 where: bonds (distance) C4'-P energy: -53.987 bonds (distance) P-C4' energy: -54.831 flat angles C4'-P-C4' energy: -58.443 flat angles P-C4'-P energy: -40.563 tors. eta vs tors. theta energy: -74.352 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -880.746717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.746717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.746717 (E_RNA) where: Base-Base interactions energy: -501.737 where: short stacking energy: -230.723 Base-Backbone interact. energy: -0.318 local terms energy: -243.692226 where: bonds (distance) C4'-P energy: -50.319 bonds (distance) P-C4' energy: -46.559 flat angles C4'-P-C4' energy: -49.508 flat angles P-C4'-P energy: -37.563 tors. eta vs tors. theta energy: -59.743 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: 10 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -839.189630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.189630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.989630 (E_RNA) where: Base-Base interactions energy: -449.685 where: short stacking energy: -204.514 Base-Backbone interact. energy: -0.172 local terms energy: -256.132489 where: bonds (distance) C4'-P energy: -50.891 bonds (distance) P-C4' energy: -51.278 flat angles C4'-P-C4' energy: -59.753 flat angles P-C4'-P energy: -30.647 tors. eta vs tors. theta energy: -63.563 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -852.350763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.350763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.150763 (E_RNA) where: Base-Base interactions energy: -482.406 where: short stacking energy: -196.641 Base-Backbone interact. energy: -2.425 local terms energy: -234.319825 where: bonds (distance) C4'-P energy: -55.109 bonds (distance) P-C4' energy: -49.533 flat angles C4'-P-C4' energy: -53.763 flat angles P-C4'-P energy: -28.940 tors. eta vs tors. theta energy: -46.974 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: 8, replica: 2 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -765.529600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.529600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.729600 (E_RNA) where: Base-Base interactions energy: -395.414 where: short stacking energy: -168.289 Base-Backbone interact. energy: -1.198 local terms energy: -232.117662 where: bonds (distance) C4'-P energy: -42.599 bonds (distance) P-C4' energy: -47.691 flat angles C4'-P-C4' energy: -50.487 flat angles P-C4'-P energy: -38.694 tors. eta vs tors. theta energy: -52.648 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: 9, replica: 5 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -767.536215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.536215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.136215 (E_RNA) where: Base-Base interactions energy: -428.002 where: short stacking energy: -174.959 Base-Backbone interact. energy: -1.485 local terms energy: -206.649310 where: bonds (distance) C4'-P energy: -45.273 bonds (distance) P-C4' energy: -46.829 flat angles C4'-P-C4' energy: -46.487 flat angles P-C4'-P energy: -16.581 tors. eta vs tors. theta energy: -51.479 Dist. restrs. and SS energy: -131.400 (S_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: 171 Temperature: 1.350000 Total energy: -750.476809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.476809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.876809 (E_RNA) where: Base-Base interactions energy: -408.277 where: short stacking energy: -164.954 Base-Backbone interact. energy: 8.111 local terms energy: -220.711532 where: bonds (distance) C4'-P energy: -39.312 bonds (distance) P-C4' energy: -57.360 flat angles C4'-P-C4' energy: -55.355 flat angles P-C4'-P energy: -30.932 tors. eta vs tors. theta energy: -37.752 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -1106.249408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.249408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.449408 (E_RNA) where: Base-Base interactions energy: -674.635 where: short stacking energy: -272.279 Base-Backbone interact. energy: -1.811 local terms energy: -293.003309 where: bonds (distance) C4'-P energy: -50.154 bonds (distance) P-C4' energy: -56.241 flat angles C4'-P-C4' energy: -67.401 flat angles P-C4'-P energy: -41.872 tors. eta vs tors. theta energy: -77.335 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: 9 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -1048.608257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.608257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.408257 (E_RNA) where: Base-Base interactions energy: -620.686 where: short stacking energy: -253.131 Base-Backbone interact. energy: -1.276 local terms energy: -293.446179 where: bonds (distance) C4'-P energy: -56.439 bonds (distance) P-C4' energy: -63.656 flat angles C4'-P-C4' energy: -65.592 flat angles P-C4'-P energy: -38.031 tors. eta vs tors. theta energy: -69.728 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: 3, replica: 7 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -1023.541256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.541256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.541256 (E_RNA) where: Base-Base interactions energy: -620.504 where: short stacking energy: -261.486 Base-Backbone interact. energy: -1.087 local terms energy: -266.950189 where: bonds (distance) C4'-P energy: -35.756 bonds (distance) P-C4' energy: -54.243 flat angles C4'-P-C4' energy: -56.920 flat angles P-C4'-P energy: -42.610 tors. eta vs tors. theta energy: -77.421 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: 4, replica: 1 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -972.983272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.983272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.583272 (E_RNA) where: Base-Base interactions energy: -570.415 where: short stacking energy: -253.692 Base-Backbone interact. energy: -1.631 local terms energy: -269.537212 where: bonds (distance) C4'-P energy: -45.991 bonds (distance) P-C4' energy: -45.691 flat angles C4'-P-C4' energy: -61.578 flat angles P-C4'-P energy: -41.264 tors. eta vs tors. theta energy: -75.014 Dist. restrs. and SS energy: -131.400 (S_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: 172 Temperature: 1.100000 Total energy: -876.805917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.805917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.405917 (E_RNA) where: Base-Base interactions energy: -470.653 where: short stacking energy: -198.813 Base-Backbone interact. energy: -3.152 local terms energy: -271.600892 where: bonds (distance) C4'-P energy: -57.480 bonds (distance) P-C4' energy: -58.729 flat angles C4'-P-C4' energy: -56.730 flat angles P-C4'-P energy: -34.053 tors. eta vs tors. theta energy: -64.609 Dist. restrs. and SS energy: -131.400 (S_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: -875.537899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.537899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.737899 (E_RNA) where: Base-Base interactions energy: -478.058 where: short stacking energy: -218.660 Base-Backbone interact. energy: 1.260 local terms energy: -261.940183 where: bonds (distance) C4'-P energy: -37.606 bonds (distance) P-C4' energy: -51.054 flat angles C4'-P-C4' energy: -58.558 flat angles P-C4'-P energy: -42.842 tors. eta vs tors. theta energy: -71.881 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: 7, replica: 3 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -849.155101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.155101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.355101 (E_RNA) where: Base-Base interactions energy: -473.882 where: short stacking energy: -211.758 Base-Backbone interact. energy: -0.992 local terms energy: -237.480931 where: bonds (distance) C4'-P energy: -41.873 bonds (distance) P-C4' energy: -58.005 flat angles C4'-P-C4' energy: -51.412 flat angles P-C4'-P energy: -29.680 tors. eta vs tors. theta energy: -56.511 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: 8, replica: 2 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -779.769109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.769109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.569109 (E_RNA) where: Base-Base interactions energy: -415.676 where: short stacking energy: -176.289 Base-Backbone interact. energy: -0.633 local terms energy: -230.259678 where: bonds (distance) C4'-P energy: -52.912 bonds (distance) P-C4' energy: -43.668 flat angles C4'-P-C4' energy: -54.387 flat angles P-C4'-P energy: -27.067 tors. eta vs tors. theta energy: -52.226 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: 9, replica: 5 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -760.881706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.881706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.881706 (E_RNA) where: Base-Base interactions energy: -421.977 where: short stacking energy: -180.430 Base-Backbone interact. energy: 1.627 local terms energy: -205.531698 where: bonds (distance) C4'-P energy: -42.533 bonds (distance) P-C4' energy: -45.816 flat angles C4'-P-C4' energy: -44.801 flat angles P-C4'-P energy: -31.092 tors. eta vs tors. theta energy: -41.289 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: 10, replica: 8 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -757.510792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.510792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.110792 (E_RNA) where: Base-Base interactions energy: -416.431 where: short stacking energy: -160.784 Base-Backbone interact. energy: 0.767 local terms energy: -210.446590 where: bonds (distance) C4'-P energy: -36.334 bonds (distance) P-C4' energy: -51.126 flat angles C4'-P-C4' energy: -54.905 flat angles P-C4'-P energy: -29.480 tors. eta vs tors. theta energy: -38.602 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: 1, replica: 4 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -1103.341932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.341932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.341932 (E_RNA) where: Base-Base interactions energy: -660.906 where: short stacking energy: -273.411 Base-Backbone interact. energy: -3.438 local terms energy: -303.997345 where: bonds (distance) C4'-P energy: -54.265 bonds (distance) P-C4' energy: -65.342 flat angles C4'-P-C4' energy: -57.702 flat angles P-C4'-P energy: -48.543 tors. eta vs tors. theta energy: -78.145 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: 2, replica: 9 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -1067.597964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.597964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.797964 (E_RNA) where: Base-Base interactions energy: -644.404 where: short stacking energy: -262.502 Base-Backbone interact. energy: -1.094 local terms energy: -285.299964 where: bonds (distance) C4'-P energy: -48.386 bonds (distance) P-C4' energy: -60.114 flat angles C4'-P-C4' energy: -61.927 flat angles P-C4'-P energy: -37.855 tors. eta vs tors. theta energy: -77.019 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: 3, replica: 7 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -1021.525432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.525432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.525432 (E_RNA) where: Base-Base interactions energy: -609.131 where: short stacking energy: -260.013 Base-Backbone interact. energy: -0.779 local terms energy: -276.615239 where: bonds (distance) C4'-P energy: -49.307 bonds (distance) P-C4' energy: -52.345 flat angles C4'-P-C4' energy: -60.527 flat angles P-C4'-P energy: -38.217 tors. eta vs tors. theta energy: -76.220 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: 4, replica: 1 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -993.367074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.367074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.367074 (E_RNA) where: Base-Base interactions energy: -581.824 where: short stacking energy: -258.899 Base-Backbone interact. energy: -1.037 local terms energy: -275.505681 where: bonds (distance) C4'-P energy: -45.065 bonds (distance) P-C4' energy: -56.923 flat angles C4'-P-C4' energy: -59.652 flat angles P-C4'-P energy: -34.806 tors. eta vs tors. theta energy: -79.060 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: 5, replica: 10 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -889.849884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.849884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.049884 (E_RNA) where: Base-Base interactions energy: -494.113 where: short stacking energy: -212.046 Base-Backbone interact. energy: 0.238 local terms energy: -259.174686 where: bonds (distance) C4'-P energy: -52.083 bonds (distance) P-C4' energy: -57.070 flat angles C4'-P-C4' energy: -58.810 flat angles P-C4'-P energy: -29.842 tors. eta vs tors. theta energy: -61.369 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: 6, replica: 6 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -870.199743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.199743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.399743 (E_RNA) where: Base-Base interactions energy: -473.889 where: short stacking energy: -198.962 Base-Backbone interact. energy: -2.367 local terms energy: -257.144264 where: bonds (distance) C4'-P energy: -54.336 bonds (distance) P-C4' energy: -57.336 flat angles C4'-P-C4' energy: -55.532 flat angles P-C4'-P energy: -37.645 tors. eta vs tors. theta energy: -52.295 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -846.200519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.200519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.000519 (E_RNA) where: Base-Base interactions energy: -479.428 where: short stacking energy: -183.197 Base-Backbone interact. energy: -1.397 local terms energy: -232.175756 where: bonds (distance) C4'-P energy: -51.959 bonds (distance) P-C4' energy: -47.565 flat angles C4'-P-C4' energy: -58.188 flat angles P-C4'-P energy: -26.681 tors. eta vs tors. theta energy: -47.783 Dist. restrs. and SS energy: -133.200 (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: 173 Temperature: 1.250000 Total energy: -787.835802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.835802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.035802 (E_RNA) where: Base-Base interactions energy: -427.339 where: short stacking energy: -204.557 Base-Backbone interact. energy: -0.304 local terms energy: -232.392407 where: bonds (distance) C4'-P energy: -46.381 bonds (distance) P-C4' energy: -41.637 flat angles C4'-P-C4' energy: -55.314 flat angles P-C4'-P energy: -36.077 tors. eta vs tors. theta energy: -52.984 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: 5 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -753.092489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.092489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.292489 (E_RNA) where: Base-Base interactions energy: -393.013 where: short stacking energy: -159.909 Base-Backbone interact. energy: -1.480 local terms energy: -230.799292 where: bonds (distance) C4'-P energy: -44.504 bonds (distance) P-C4' energy: -56.589 flat angles C4'-P-C4' energy: -59.842 flat angles P-C4'-P energy: -28.091 tors. eta vs tors. theta energy: -41.773 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: 173 Temperature: 1.350000 Total energy: -687.259043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.259043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.259043 (E_RNA) where: Base-Base interactions energy: -357.757 where: short stacking energy: -131.319 Base-Backbone interact. energy: 0.111 local terms energy: -203.612456 where: bonds (distance) C4'-P energy: -36.765 bonds (distance) P-C4' energy: -52.491 flat angles C4'-P-C4' energy: -49.368 flat angles P-C4'-P energy: -27.411 tors. eta vs tors. theta energy: -37.578 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -1099.501918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.501918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.701918 (E_RNA) where: Base-Base interactions energy: -664.325 where: short stacking energy: -269.144 Base-Backbone interact. energy: -0.994 local terms energy: -297.383492 where: bonds (distance) C4'-P energy: -47.478 bonds (distance) P-C4' energy: -56.191 flat angles C4'-P-C4' energy: -68.543 flat angles P-C4'-P energy: -49.002 tors. eta vs tors. theta energy: -76.169 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: 2, replica: 9 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -1080.791211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.791211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.791211 (E_RNA) where: Base-Base interactions energy: -650.695 where: short stacking energy: -263.693 Base-Backbone interact. energy: -1.773 local terms energy: -293.323203 where: bonds (distance) C4'-P energy: -55.316 bonds (distance) P-C4' energy: -63.284 flat angles C4'-P-C4' energy: -64.313 flat angles P-C4'-P energy: -30.384 tors. eta vs tors. theta energy: -80.026 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: 3, replica: 7 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -1011.573091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.573091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.573091 (E_RNA) where: Base-Base interactions energy: -587.993 where: short stacking energy: -258.424 Base-Backbone interact. energy: -1.698 local terms energy: -286.882038 where: bonds (distance) C4'-P energy: -51.764 bonds (distance) P-C4' energy: -56.547 flat angles C4'-P-C4' energy: -56.782 flat angles P-C4'-P energy: -46.781 tors. eta vs tors. theta energy: -75.007 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -993.387131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.387131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.587131 (E_RNA) where: Base-Base interactions energy: -581.921 where: short stacking energy: -235.990 Base-Backbone interact. energy: 1.003 local terms energy: -275.668275 where: bonds (distance) C4'-P energy: -49.974 bonds (distance) P-C4' energy: -54.702 flat angles C4'-P-C4' energy: -60.274 flat angles P-C4'-P energy: -43.594 tors. eta vs tors. theta energy: -67.125 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: 5, replica: 10 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -881.467944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.467944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.067944 (E_RNA) where: Base-Base interactions energy: -486.480 where: short stacking energy: -206.433 Base-Backbone interact. energy: -0.775 local terms energy: -262.813387 where: bonds (distance) C4'-P energy: -52.016 bonds (distance) P-C4' energy: -59.423 flat angles C4'-P-C4' energy: -49.972 flat angles P-C4'-P energy: -40.636 tors. eta vs tors. theta energy: -60.767 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: 6, replica: 6 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -862.956690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.956690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.756690 (E_RNA) where: Base-Base interactions energy: -479.456 where: short stacking energy: -220.262 Base-Backbone interact. energy: -0.302 local terms energy: -249.998368 where: bonds (distance) C4'-P energy: -55.286 bonds (distance) P-C4' energy: -44.538 flat angles C4'-P-C4' energy: -52.349 flat angles P-C4'-P energy: -36.922 tors. eta vs tors. theta energy: -60.904 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: 7, replica: 2 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -800.786089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.786089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.786089 (E_RNA) where: Base-Base interactions energy: -428.157 where: short stacking energy: -181.548 Base-Backbone interact. energy: -1.176 local terms energy: -236.453006 where: bonds (distance) C4'-P energy: -52.328 bonds (distance) P-C4' energy: -50.445 flat angles C4'-P-C4' energy: -52.569 flat angles P-C4'-P energy: -27.274 tors. eta vs tors. theta energy: -53.837 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -853.260878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.260878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.460878 (E_RNA) where: Base-Base interactions energy: -478.928 where: short stacking energy: -193.863 Base-Backbone interact. energy: -0.271 local terms energy: -246.261918 where: bonds (distance) C4'-P energy: -47.943 bonds (distance) P-C4' energy: -49.083 flat angles C4'-P-C4' energy: -57.546 flat angles P-C4'-P energy: -32.554 tors. eta vs tors. theta energy: -59.136 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: 5 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -757.166181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.166181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.966181 (E_RNA) where: Base-Base interactions energy: -416.406 where: short stacking energy: -164.791 Base-Backbone interact. energy: -3.356 local terms energy: -204.203857 where: bonds (distance) C4'-P energy: -37.908 bonds (distance) P-C4' energy: -46.126 flat angles C4'-P-C4' energy: -42.974 flat angles P-C4'-P energy: -40.367 tors. eta vs tors. theta energy: -36.829 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: 10, replica: 8 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -732.745569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.745569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.745569 (E_RNA) where: Base-Base interactions energy: -393.024 where: short stacking energy: -159.205 Base-Backbone interact. energy: -0.091 local terms energy: -204.630940 where: bonds (distance) C4'-P energy: -43.048 bonds (distance) P-C4' energy: -40.076 flat angles C4'-P-C4' energy: -43.787 flat angles P-C4'-P energy: -29.381 tors. eta vs tors. theta energy: -48.339 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: 1, replica: 4 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -1114.626914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.626914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.826914 (E_RNA) where: Base-Base interactions energy: -689.976 where: short stacking energy: -272.840 Base-Backbone interact. energy: 1.216 local terms energy: -289.067173 where: bonds (distance) C4'-P energy: -56.744 bonds (distance) P-C4' energy: -53.690 flat angles C4'-P-C4' energy: -64.721 flat angles P-C4'-P energy: -41.275 tors. eta vs tors. theta energy: -72.637 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -1104.150695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.150695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.350695 (E_RNA) where: Base-Base interactions energy: -658.268 where: short stacking energy: -270.985 Base-Backbone interact. energy: -1.395 local terms energy: -307.687792 where: bonds (distance) C4'-P energy: -57.159 bonds (distance) P-C4' energy: -58.382 flat angles C4'-P-C4' energy: -65.364 flat angles P-C4'-P energy: -47.168 tors. eta vs tors. theta energy: -79.614 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: 3, replica: 7 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -998.197813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.197813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.397813 (E_RNA) where: Base-Base interactions energy: -577.029 where: short stacking energy: -239.180 Base-Backbone interact. energy: -0.724 local terms energy: -292.645190 where: bonds (distance) C4'-P energy: -56.255 bonds (distance) P-C4' energy: -55.207 flat angles C4'-P-C4' energy: -67.849 flat angles P-C4'-P energy: -39.130 tors. eta vs tors. theta energy: -74.205 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: 1 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -987.750748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.750748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.550748 (E_RNA) where: Base-Base interactions energy: -580.271 where: short stacking energy: -254.290 Base-Backbone interact. energy: -0.339 local terms energy: -273.940185 where: bonds (distance) C4'-P energy: -58.317 bonds (distance) P-C4' energy: -35.925 flat angles C4'-P-C4' energy: -63.398 flat angles P-C4'-P energy: -46.780 tors. eta vs tors. theta energy: -69.520 Dist. restrs. and SS energy: -133.200 (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: 175 Temperature: 1.100000 Total energy: -856.342241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.342241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.542241 (E_RNA) where: Base-Base interactions energy: -459.873 where: short stacking energy: -216.429 Base-Backbone interact. energy: -1.018 local terms energy: -258.650580 where: bonds (distance) C4'-P energy: -47.039 bonds (distance) P-C4' energy: -58.242 flat angles C4'-P-C4' energy: -50.644 flat angles P-C4'-P energy: -44.248 tors. eta vs tors. theta energy: -58.478 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: 6, replica: 6 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -880.780270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.780270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.580270 (E_RNA) where: Base-Base interactions energy: -511.745 where: short stacking energy: -222.534 Base-Backbone interact. energy: -0.320 local terms energy: -235.515126 where: bonds (distance) C4'-P energy: -42.116 bonds (distance) P-C4' energy: -36.085 flat angles C4'-P-C4' energy: -56.481 flat angles P-C4'-P energy: -41.194 tors. eta vs tors. theta energy: -59.639 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: 7, replica: 2 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -822.413429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.413429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.413429 (E_RNA) where: Base-Base interactions energy: -449.446 where: short stacking energy: -194.838 Base-Backbone interact. energy: -1.117 local terms energy: -236.850521 where: bonds (distance) C4'-P energy: -46.489 bonds (distance) P-C4' energy: -46.623 flat angles C4'-P-C4' energy: -67.567 flat angles P-C4'-P energy: -33.474 tors. eta vs tors. theta energy: -42.698 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: 8, replica: 3 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -833.128472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.128472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.128472 (E_RNA) where: Base-Base interactions energy: -460.591 where: short stacking energy: -194.466 Base-Backbone interact. energy: -1.183 local terms energy: -236.354199 where: bonds (distance) C4'-P energy: -50.821 bonds (distance) P-C4' energy: -47.426 flat angles C4'-P-C4' energy: -49.363 flat angles P-C4'-P energy: -38.498 tors. eta vs tors. theta energy: -50.247 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: 9, replica: 5 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -760.359756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.359756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.759756 (E_RNA) where: Base-Base interactions energy: -416.263 where: short stacking energy: -182.827 Base-Backbone interact. energy: 0.598 local terms energy: -215.095306 where: bonds (distance) C4'-P energy: -37.014 bonds (distance) P-C4' energy: -46.158 flat angles C4'-P-C4' energy: -55.130 flat angles P-C4'-P energy: -32.643 tors. eta vs tors. theta energy: -44.150 Dist. restrs. and SS energy: -129.600 (S_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: 175 Temperature: 1.350000 Total energy: -752.986876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.986876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.186876 (E_RNA) where: Base-Base interactions energy: -403.924 where: short stacking energy: -170.608 Base-Backbone interact. energy: 1.208 local terms energy: -213.471332 where: bonds (distance) C4'-P energy: -61.470 bonds (distance) P-C4' energy: -51.052 flat angles C4'-P-C4' energy: -46.997 flat angles P-C4'-P energy: -20.467 tors. eta vs tors. theta energy: -33.485 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: 1, replica: 4 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -1106.541290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.541290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.541290 (E_RNA) where: Base-Base interactions energy: -685.556 where: short stacking energy: -271.968 Base-Backbone interact. energy: -0.043 local terms energy: -285.942188 where: bonds (distance) C4'-P energy: -55.154 bonds (distance) P-C4' energy: -50.866 flat angles C4'-P-C4' energy: -62.583 flat angles P-C4'-P energy: -42.445 tors. eta vs tors. theta energy: -74.894 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: 2, replica: 9 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -1067.317561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.317561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.517561 (E_RNA) where: Base-Base interactions energy: -647.629 where: short stacking energy: -257.116 Base-Backbone interact. energy: -1.994 local terms energy: -280.894698 where: bonds (distance) C4'-P energy: -52.841 bonds (distance) P-C4' energy: -53.564 flat angles C4'-P-C4' energy: -60.630 flat angles P-C4'-P energy: -41.039 tors. eta vs tors. theta energy: -72.821 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: 7 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -1024.529496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.529496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.529496 (E_RNA) where: Base-Base interactions energy: -597.443 where: short stacking energy: -254.706 Base-Backbone interact. energy: -3.811 local terms energy: -288.275614 where: bonds (distance) C4'-P energy: -52.475 bonds (distance) P-C4' energy: -60.946 flat angles C4'-P-C4' energy: -54.455 flat angles P-C4'-P energy: -38.384 tors. eta vs tors. theta energy: -82.017 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: 4, replica: 1 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -974.084663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.084663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.884663 (E_RNA) where: Base-Base interactions energy: -570.128 where: short stacking energy: -238.664 Base-Backbone interact. energy: -2.063 local terms energy: -268.693978 where: bonds (distance) C4'-P energy: -53.018 bonds (distance) P-C4' energy: -55.795 flat angles C4'-P-C4' energy: -55.119 flat angles P-C4'-P energy: -36.699 tors. eta vs tors. theta energy: -68.063 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: 5, replica: 6 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -959.810504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.810504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.010504 (E_RNA) where: Base-Base interactions energy: -541.423 where: short stacking energy: -242.325 Base-Backbone interact. energy: -0.263 local terms energy: -281.324349 where: bonds (distance) C4'-P energy: -47.052 bonds (distance) P-C4' energy: -56.707 flat angles C4'-P-C4' energy: -56.093 flat angles P-C4'-P energy: -45.366 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: 6, replica: 10 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -829.083103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.083103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.083103 (E_RNA) where: Base-Base interactions energy: -435.695 where: short stacking energy: -194.415 Base-Backbone interact. energy: -0.365 local terms energy: -258.023476 where: bonds (distance) C4'-P energy: -55.915 bonds (distance) P-C4' energy: -45.163 flat angles C4'-P-C4' energy: -59.591 flat angles P-C4'-P energy: -39.060 tors. eta vs tors. theta energy: -58.295 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: 3 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -857.483550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.483550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.083550 (E_RNA) where: Base-Base interactions energy: -475.319 where: short stacking energy: -215.302 Base-Backbone interact. energy: -1.020 local terms energy: -249.744164 where: bonds (distance) C4'-P energy: -51.748 bonds (distance) P-C4' energy: -43.041 flat angles C4'-P-C4' energy: -60.531 flat angles P-C4'-P energy: -32.835 tors. eta vs tors. theta energy: -61.590 Dist. restrs. and SS energy: -131.400 (S_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: 176 Temperature: 1.250000 Total energy: -758.031477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.031477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.831477 (E_RNA) where: Base-Base interactions energy: -394.365 where: short stacking energy: -168.942 Base-Backbone interact. energy: -1.010 local terms energy: -229.456985 where: bonds (distance) C4'-P energy: -48.043 bonds (distance) P-C4' energy: -53.796 flat angles C4'-P-C4' energy: -42.361 flat angles P-C4'-P energy: -34.502 tors. eta vs tors. theta energy: -50.755 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: 9, replica: 5 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -765.921499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.921499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.921499 (E_RNA) where: Base-Base interactions energy: -427.700 where: short stacking energy: -173.094 Base-Backbone interact. energy: -1.243 local terms energy: -201.978352 where: bonds (distance) C4'-P energy: -45.660 bonds (distance) P-C4' energy: -40.130 flat angles C4'-P-C4' energy: -36.799 flat angles P-C4'-P energy: -32.467 tors. eta vs tors. theta energy: -46.921 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: 10, replica: 8 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -727.888106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.888106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.088106 (E_RNA) where: Base-Base interactions energy: -401.413 where: short stacking energy: -157.013 Base-Backbone interact. energy: -0.364 local terms energy: -198.311296 where: bonds (distance) C4'-P energy: -40.383 bonds (distance) P-C4' energy: -49.286 flat angles C4'-P-C4' energy: -47.594 flat angles P-C4'-P energy: -24.782 tors. eta vs tors. theta energy: -36.265 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -1097.798397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.798397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.198397 (E_RNA) where: Base-Base interactions energy: -677.134 where: short stacking energy: -275.435 Base-Backbone interact. energy: -2.215 local terms energy: -288.848987 where: bonds (distance) C4'-P energy: -55.251 bonds (distance) P-C4' energy: -52.225 flat angles C4'-P-C4' energy: -58.645 flat angles P-C4'-P energy: -44.226 tors. eta vs tors. theta energy: -78.503 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -1064.718752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.718752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.718752 (E_RNA) where: Base-Base interactions energy: -640.199 where: short stacking energy: -260.497 Base-Backbone interact. energy: -3.251 local terms energy: -286.268937 where: bonds (distance) C4'-P energy: -51.198 bonds (distance) P-C4' energy: -59.671 flat angles C4'-P-C4' energy: -58.289 flat angles P-C4'-P energy: -45.761 tors. eta vs tors. theta energy: -71.350 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: 3, replica: 7 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -1019.947539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.947539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.947539 (E_RNA) where: Base-Base interactions energy: -604.084 where: short stacking energy: -258.790 Base-Backbone interact. energy: 1.082 local terms energy: -281.945147 where: bonds (distance) C4'-P energy: -49.286 bonds (distance) P-C4' energy: -56.297 flat angles C4'-P-C4' energy: -55.248 flat angles P-C4'-P energy: -37.128 tors. eta vs tors. theta energy: -83.985 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: 4, replica: 1 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -1003.766550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.766550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.966550 (E_RNA) where: Base-Base interactions energy: -598.025 where: short stacking energy: -261.456 Base-Backbone interact. energy: -1.409 local terms energy: -267.533227 where: bonds (distance) C4'-P energy: -53.649 bonds (distance) P-C4' energy: -53.259 flat angles C4'-P-C4' energy: -57.695 flat angles P-C4'-P energy: -21.972 tors. eta vs tors. theta energy: -80.957 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: 5, replica: 6 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -946.563611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.563611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.563611 (E_RNA) where: Base-Base interactions energy: -532.484 where: short stacking energy: -237.909 Base-Backbone interact. energy: -0.596 local terms energy: -278.483403 where: bonds (distance) C4'-P energy: -51.589 bonds (distance) P-C4' energy: -53.004 flat angles C4'-P-C4' energy: -60.319 flat angles P-C4'-P energy: -39.790 tors. eta vs tors. theta energy: -73.782 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: 3 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -867.016384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.016384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.816384 (E_RNA) where: Base-Base interactions energy: -492.403 where: short stacking energy: -217.571 Base-Backbone interact. energy: 0.178 local terms energy: -241.591846 where: bonds (distance) C4'-P energy: -48.657 bonds (distance) P-C4' energy: -44.924 flat angles C4'-P-C4' energy: -53.061 flat angles P-C4'-P energy: -36.699 tors. eta vs tors. theta energy: -58.250 Dist. restrs. and SS energy: -133.200 (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: 177 Temperature: 1.200000 Total energy: -795.610235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.610235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.410235 (E_RNA) where: Base-Base interactions energy: -428.937 where: short stacking energy: -179.203 Base-Backbone interact. energy: -0.580 local terms energy: -232.892979 where: bonds (distance) C4'-P energy: -56.302 bonds (distance) P-C4' energy: -39.447 flat angles C4'-P-C4' energy: -49.610 flat angles P-C4'-P energy: -38.131 tors. eta vs tors. theta energy: -49.404 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: 8, replica: 2 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -783.172607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.172607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.172607 (E_RNA) where: Base-Base interactions energy: -421.735 where: short stacking energy: -186.872 Base-Backbone interact. energy: 0.885 local terms energy: -227.322616 where: bonds (distance) C4'-P energy: -49.544 bonds (distance) P-C4' energy: -46.089 flat angles C4'-P-C4' energy: -54.090 flat angles P-C4'-P energy: -33.262 tors. eta vs tors. theta energy: -44.338 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -781.310073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.310073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.110073 (E_RNA) where: Base-Base interactions energy: -430.287 where: short stacking energy: -199.355 Base-Backbone interact. energy: 0.137 local terms energy: -217.960461 where: bonds (distance) C4'-P energy: -40.835 bonds (distance) P-C4' energy: -48.095 flat angles C4'-P-C4' energy: -44.356 flat angles P-C4'-P energy: -33.171 tors. eta vs tors. theta energy: -51.503 Dist. restrs. and SS energy: -133.200 (S_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: 177 Temperature: 1.350000 Total energy: -766.682376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.682376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.882376 (E_RNA) where: Base-Base interactions energy: -414.106 where: short stacking energy: -172.088 Base-Backbone interact. energy: -2.037 local terms energy: -213.739144 where: bonds (distance) C4'-P energy: -44.104 bonds (distance) P-C4' energy: -51.545 flat angles C4'-P-C4' energy: -42.833 flat angles P-C4'-P energy: -25.901 tors. eta vs tors. theta energy: -49.356 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: 1, replica: 4 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -1081.089390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.089390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.289390 (E_RNA) where: Base-Base interactions energy: -649.277 where: short stacking energy: -261.028 Base-Backbone interact. energy: 2.583 local terms energy: -297.595068 where: bonds (distance) C4'-P energy: -52.718 bonds (distance) P-C4' energy: -54.251 flat angles C4'-P-C4' energy: -68.323 flat angles P-C4'-P energy: -47.498 tors. eta vs tors. theta energy: -74.805 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -1054.612144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.612144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.812144 (E_RNA) where: Base-Base interactions energy: -638.063 where: short stacking energy: -262.668 Base-Backbone interact. energy: -1.365 local terms energy: -278.384421 where: bonds (distance) C4'-P energy: -56.662 bonds (distance) P-C4' energy: -46.947 flat angles C4'-P-C4' energy: -52.799 flat angles P-C4'-P energy: -46.423 tors. eta vs tors. theta energy: -75.554 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -1023.022300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.022300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.622300 (E_RNA) where: Base-Base interactions energy: -597.149 where: short stacking energy: -235.812 Base-Backbone interact. energy: -1.335 local terms energy: -293.138604 where: bonds (distance) C4'-P energy: -59.291 bonds (distance) P-C4' energy: -60.200 flat angles C4'-P-C4' energy: -52.945 flat angles P-C4'-P energy: -40.016 tors. eta vs tors. theta energy: -80.687 Dist. restrs. and SS energy: -131.400 (S_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: 178 Temperature: 1.050000 Total energy: -987.302368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.302368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.302368 (E_RNA) where: Base-Base interactions energy: -581.660 where: short stacking energy: -250.094 Base-Backbone interact. energy: -0.893 local terms energy: -269.749580 where: bonds (distance) C4'-P energy: -55.444 bonds (distance) P-C4' energy: -47.844 flat angles C4'-P-C4' energy: -54.395 flat angles P-C4'-P energy: -40.289 tors. eta vs tors. theta energy: -71.777 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: 5, replica: 6 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -929.128158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.128158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.328158 (E_RNA) where: Base-Base interactions energy: -521.251 where: short stacking energy: -225.689 Base-Backbone interact. energy: -1.045 local terms energy: -270.032369 where: bonds (distance) C4'-P energy: -50.400 bonds (distance) P-C4' energy: -55.952 flat angles C4'-P-C4' energy: -54.881 flat angles P-C4'-P energy: -40.906 tors. eta vs tors. theta energy: -67.894 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -870.405226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.405226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.205226 (E_RNA) where: Base-Base interactions energy: -501.938 where: short stacking energy: -202.190 Base-Backbone interact. energy: -1.114 local terms energy: -234.153580 where: bonds (distance) C4'-P energy: -43.052 bonds (distance) P-C4' energy: -47.386 flat angles C4'-P-C4' energy: -56.513 flat angles P-C4'-P energy: -28.479 tors. eta vs tors. theta energy: -58.724 Dist. restrs. and SS energy: -133.200 (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: 178 Temperature: 1.200000 Total energy: -812.301620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.301620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.701620 (E_RNA) where: Base-Base interactions energy: -434.409 where: short stacking energy: -185.965 Base-Backbone interact. energy: -0.913 local terms energy: -247.378833 where: bonds (distance) C4'-P energy: -54.139 bonds (distance) P-C4' energy: -46.347 flat angles C4'-P-C4' energy: -56.594 flat angles P-C4'-P energy: -39.530 tors. eta vs tors. theta energy: -50.769 Dist. restrs. and SS energy: -129.600 (S_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: 178 Temperature: 1.250000 Total energy: -784.158552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.158552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.558552 (E_RNA) where: Base-Base interactions energy: -426.716 where: short stacking energy: -174.223 Base-Backbone interact. energy: 0.049 local terms energy: -227.892040 where: bonds (distance) C4'-P energy: -43.736 bonds (distance) P-C4' energy: -48.956 flat angles C4'-P-C4' energy: -46.586 flat angles P-C4'-P energy: -38.343 tors. eta vs tors. theta energy: -50.270 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -783.590073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.590073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.590073 (E_RNA) where: Base-Base interactions energy: -429.101 where: short stacking energy: -170.614 Base-Backbone interact. energy: -0.983 local terms energy: -218.505978 where: bonds (distance) C4'-P energy: -37.824 bonds (distance) P-C4' energy: -59.063 flat angles C4'-P-C4' energy: -45.147 flat angles P-C4'-P energy: -30.117 tors. eta vs tors. theta energy: -46.356 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: 10, replica: 8 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -742.744100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.744100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.344100 (E_RNA) where: Base-Base interactions energy: -409.289 where: short stacking energy: -178.920 Base-Backbone interact. energy: 2.765 local terms energy: -204.819622 where: bonds (distance) C4'-P energy: -39.478 bonds (distance) P-C4' energy: -41.139 flat angles C4'-P-C4' energy: -45.944 flat angles P-C4'-P energy: -36.220 tors. eta vs tors. theta energy: -42.038 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -1090.373718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.373718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.573718 (E_RNA) where: Base-Base interactions energy: -653.137 where: short stacking energy: -267.043 Base-Backbone interact. energy: -3.003 local terms energy: -297.433721 where: bonds (distance) C4'-P energy: -40.139 bonds (distance) P-C4' energy: -68.556 flat angles C4'-P-C4' energy: -63.782 flat angles P-C4'-P energy: -44.010 tors. eta vs tors. theta energy: -80.947 Dist. restrs. and SS energy: -136.800 (S_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: 179 Temperature: 0.950000 Total energy: -1028.823550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.823550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.223550 (E_RNA) where: Base-Base interactions energy: -615.257 where: short stacking energy: -261.864 Base-Backbone interact. energy: 0.283 local terms energy: -284.249237 where: bonds (distance) C4'-P energy: -50.075 bonds (distance) P-C4' energy: -55.571 flat angles C4'-P-C4' energy: -65.691 flat angles P-C4'-P energy: -32.393 tors. eta vs tors. theta energy: -80.519 Dist. restrs. and SS energy: -129.600 (S_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: 179 Temperature: 1.000000 Total energy: -1031.399619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.399619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.399619 (E_RNA) where: Base-Base interactions energy: -617.803 where: short stacking energy: -252.488 Base-Backbone interact. energy: -0.160 local terms energy: -278.435810 where: bonds (distance) C4'-P energy: -51.371 bonds (distance) P-C4' energy: -57.364 flat angles C4'-P-C4' energy: -55.754 flat angles P-C4'-P energy: -40.143 tors. eta vs tors. theta energy: -73.805 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: 4, replica: 1 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -996.803403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.803403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.603403 (E_RNA) where: Base-Base interactions energy: -585.430 where: short stacking energy: -229.565 Base-Backbone interact. energy: -0.881 local terms energy: -277.291997 where: bonds (distance) C4'-P energy: -47.410 bonds (distance) P-C4' energy: -59.723 flat angles C4'-P-C4' energy: -60.900 flat angles P-C4'-P energy: -36.641 tors. eta vs tors. theta energy: -72.618 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: 5, replica: 6 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -910.286584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.286584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.486584 (E_RNA) where: Base-Base interactions energy: -507.825 where: short stacking energy: -213.766 Base-Backbone interact. energy: -0.730 local terms energy: -264.930707 where: bonds (distance) C4'-P energy: -53.502 bonds (distance) P-C4' energy: -58.663 flat angles C4'-P-C4' energy: -52.665 flat angles P-C4'-P energy: -42.248 tors. eta vs tors. theta energy: -57.853 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: 6, replica: 3 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -863.946703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.946703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.346703 (E_RNA) where: Base-Base interactions energy: -481.583 where: short stacking energy: -203.118 Base-Backbone interact. energy: -0.058 local terms energy: -252.705668 where: bonds (distance) C4'-P energy: -52.259 bonds (distance) P-C4' energy: -48.012 flat angles C4'-P-C4' energy: -60.728 flat angles P-C4'-P energy: -42.937 tors. eta vs tors. theta energy: -48.769 Dist. restrs. and SS energy: -129.600 (S_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: 179 Temperature: 1.200000 Total energy: -818.717196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.717196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.917196 (E_RNA) where: Base-Base interactions energy: -440.694 where: short stacking energy: -187.106 Base-Backbone interact. energy: -0.162 local terms energy: -241.061342 where: bonds (distance) C4'-P energy: -51.917 bonds (distance) P-C4' energy: -44.258 flat angles C4'-P-C4' energy: -56.589 flat angles P-C4'-P energy: -34.446 tors. eta vs tors. theta energy: -53.851 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -787.231060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.231060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.831060 (E_RNA) where: Base-Base interactions energy: -408.648 where: short stacking energy: -182.486 Base-Backbone interact. energy: -0.207 local terms energy: -246.976665 where: bonds (distance) C4'-P energy: -52.654 bonds (distance) P-C4' energy: -54.803 flat angles C4'-P-C4' energy: -50.382 flat angles P-C4'-P energy: -32.920 tors. eta vs tors. theta energy: -56.217 Dist. restrs. and SS energy: -131.400 (S_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: 179 Temperature: 1.300000 Total energy: -772.953431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.953431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.953431 (E_RNA) where: Base-Base interactions energy: -408.682 where: short stacking energy: -167.146 Base-Backbone interact. energy: -0.630 local terms energy: -228.641259 where: bonds (distance) C4'-P energy: -45.496 bonds (distance) P-C4' energy: -46.283 flat angles C4'-P-C4' energy: -48.713 flat angles P-C4'-P energy: -40.873 tors. eta vs tors. theta energy: -47.275 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -749.112728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.112728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.112728 (E_RNA) where: Base-Base interactions energy: -402.566 where: short stacking energy: -158.808 Base-Backbone interact. energy: -0.211 local terms energy: -211.335366 where: bonds (distance) C4'-P energy: -31.137 bonds (distance) P-C4' energy: -41.046 flat angles C4'-P-C4' energy: -55.576 flat angles P-C4'-P energy: -33.371 tors. eta vs tors. theta energy: -50.205 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: 1, replica: 4 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -1102.700373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.700373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.700373 (E_RNA) where: Base-Base interactions energy: -673.791 where: short stacking energy: -272.384 Base-Backbone interact. energy: -2.010 local terms energy: -291.898741 where: bonds (distance) C4'-P energy: -59.145 bonds (distance) P-C4' energy: -54.060 flat angles C4'-P-C4' energy: -57.164 flat angles P-C4'-P energy: -44.686 tors. eta vs tors. theta energy: -76.843 Dist. restrs. and SS energy: -135.000 (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: 180 Temperature: 0.950000 Total energy: -1045.652848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.652848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.652848 (E_RNA) where: Base-Base interactions energy: -625.937 where: short stacking energy: -267.722 Base-Backbone interact. energy: 0.235 local terms energy: -284.950577 where: bonds (distance) C4'-P energy: -56.598 bonds (distance) P-C4' energy: -52.267 flat angles C4'-P-C4' energy: -55.955 flat angles P-C4'-P energy: -39.561 tors. eta vs tors. theta energy: -80.569 Dist. restrs. and SS energy: -135.000 (S_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: 180 Temperature: 1.000000 Total energy: -1007.910662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.910662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.510662 (E_RNA) where: Base-Base interactions energy: -582.126 where: short stacking energy: -257.978 Base-Backbone interact. energy: -2.142 local terms energy: -292.242723 where: bonds (distance) C4'-P energy: -57.875 bonds (distance) P-C4' energy: -63.677 flat angles C4'-P-C4' energy: -54.508 flat angles P-C4'-P energy: -40.578 tors. eta vs tors. theta energy: -75.606 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: 4, replica: 9 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -1000.808950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.808950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.008950 (E_RNA) where: Base-Base interactions energy: -602.363 where: short stacking energy: -235.701 Base-Backbone interact. energy: 0.019 local terms energy: -261.665009 where: bonds (distance) C4'-P energy: -50.977 bonds (distance) P-C4' energy: -52.870 flat angles C4'-P-C4' energy: -56.010 flat angles P-C4'-P energy: -35.458 tors. eta vs tors. theta energy: -66.351 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: 6 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -904.207702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.207702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.807702 (E_RNA) where: Base-Base interactions energy: -518.361 where: short stacking energy: -228.933 Base-Backbone interact. energy: -3.045 local terms energy: -251.401640 where: bonds (distance) C4'-P energy: -43.832 bonds (distance) P-C4' energy: -44.451 flat angles C4'-P-C4' energy: -55.729 flat angles P-C4'-P energy: -38.432 tors. eta vs tors. theta energy: -68.958 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: 6, replica: 3 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -828.466071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.466071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.666071 (E_RNA) where: Base-Base interactions energy: -453.129 where: short stacking energy: -208.797 Base-Backbone interact. energy: -1.253 local terms energy: -237.284017 where: bonds (distance) C4'-P energy: -42.271 bonds (distance) P-C4' energy: -39.825 flat angles C4'-P-C4' energy: -63.721 flat angles P-C4'-P energy: -31.590 tors. eta vs tors. theta energy: -59.878 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: 7, replica: 10 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -842.807286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.807286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.607286 (E_RNA) where: Base-Base interactions energy: -451.800 where: short stacking energy: -203.123 Base-Backbone interact. energy: 1.387 local terms energy: -259.193682 where: bonds (distance) C4'-P energy: -52.725 bonds (distance) P-C4' energy: -48.329 flat angles C4'-P-C4' energy: -58.408 flat angles P-C4'-P energy: -36.139 tors. eta vs tors. theta energy: -63.593 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: 8, replica: 5 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -799.680917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.680917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.880917 (E_RNA) where: Base-Base interactions energy: -413.264 where: short stacking energy: -182.298 Base-Backbone interact. energy: -0.345 local terms energy: -249.272373 where: bonds (distance) C4'-P energy: -57.708 bonds (distance) P-C4' energy: -53.392 flat angles C4'-P-C4' energy: -56.249 flat angles P-C4'-P energy: -34.755 tors. eta vs tors. theta energy: -47.168 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: 9, replica: 8 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -798.746489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.746489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.346489 (E_RNA) where: Base-Base interactions energy: -434.726 where: short stacking energy: -183.516 Base-Backbone interact. energy: 0.163 local terms energy: -232.783084 where: bonds (distance) C4'-P energy: -48.705 bonds (distance) P-C4' energy: -51.750 flat angles C4'-P-C4' energy: -48.201 flat angles P-C4'-P energy: -29.007 tors. eta vs tors. theta energy: -55.121 Dist. restrs. and SS energy: -131.400 (S_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: 180 Temperature: 1.350000 Total energy: -748.541676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.541676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.341676 (E_RNA) where: Base-Base interactions energy: -397.267 where: short stacking energy: -174.146 Base-Backbone interact. energy: 0.355 local terms energy: -218.429456 where: bonds (distance) C4'-P energy: -41.533 bonds (distance) P-C4' energy: -42.913 flat angles C4'-P-C4' energy: -57.117 flat angles P-C4'-P energy: -31.648 tors. eta vs tors. theta energy: -45.218 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: 1, replica: 4 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -1090.426800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.426800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.426800 (E_RNA) where: Base-Base interactions energy: -651.280 where: short stacking energy: -273.288 Base-Backbone interact. energy: -1.639 local terms energy: -302.508623 where: bonds (distance) C4'-P energy: -62.248 bonds (distance) P-C4' energy: -59.480 flat angles C4'-P-C4' energy: -63.275 flat angles P-C4'-P energy: -43.301 tors. eta vs tors. theta energy: -74.205 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: 2, replica: 7 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -1040.597794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.597794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.797794 (E_RNA) where: Base-Base interactions energy: -616.922 where: short stacking energy: -268.270 Base-Backbone interact. energy: -1.376 local terms energy: -285.500412 where: bonds (distance) C4'-P energy: -33.252 bonds (distance) P-C4' energy: -59.240 flat angles C4'-P-C4' energy: -61.519 flat angles P-C4'-P energy: -49.612 tors. eta vs tors. theta energy: -81.878 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: 3, replica: 1 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -1001.003868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.003868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.003868 (E_RNA) where: Base-Base interactions energy: -571.175 where: short stacking energy: -248.220 Base-Backbone interact. energy: -1.351 local terms energy: -293.478071 where: bonds (distance) C4'-P energy: -46.886 bonds (distance) P-C4' energy: -61.274 flat angles C4'-P-C4' energy: -65.756 flat angles P-C4'-P energy: -42.490 tors. eta vs tors. theta energy: -77.072 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: 4, replica: 9 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -1005.003212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.003212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.603212 (E_RNA) where: Base-Base interactions energy: -600.297 where: short stacking energy: -246.927 Base-Backbone interact. energy: -0.996 local terms energy: -272.311081 where: bonds (distance) C4'-P energy: -50.332 bonds (distance) P-C4' energy: -59.384 flat angles C4'-P-C4' energy: -55.227 flat angles P-C4'-P energy: -40.682 tors. eta vs tors. theta energy: -66.686 Dist. restrs. and SS energy: -131.400 (S_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: 181 Temperature: 1.100000 Total energy: -884.683296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.683296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.683296 (E_RNA) where: Base-Base interactions energy: -497.635 where: short stacking energy: -204.367 Base-Backbone interact. energy: -0.480 local terms energy: -251.567840 where: bonds (distance) C4'-P energy: -38.865 bonds (distance) P-C4' energy: -57.384 flat angles C4'-P-C4' energy: -63.014 flat angles P-C4'-P energy: -38.807 tors. eta vs tors. theta energy: -53.498 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: 6, replica: 10 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -845.998607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.998607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.998607 (E_RNA) where: Base-Base interactions energy: -448.816 where: short stacking energy: -214.803 Base-Backbone interact. energy: -1.559 local terms energy: -260.623635 where: bonds (distance) C4'-P energy: -48.832 bonds (distance) P-C4' energy: -47.520 flat angles C4'-P-C4' energy: -57.190 flat angles P-C4'-P energy: -43.935 tors. eta vs tors. theta energy: -63.146 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: 7, replica: 3 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -816.629134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.629134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.829134 (E_RNA) where: Base-Base interactions energy: -420.795 where: short stacking energy: -182.440 Base-Backbone interact. energy: -0.272 local terms energy: -267.761860 where: bonds (distance) C4'-P energy: -56.060 bonds (distance) P-C4' energy: -50.091 flat angles C4'-P-C4' energy: -57.835 flat angles P-C4'-P energy: -40.695 tors. eta vs tors. theta energy: -63.081 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: 181 Temperature: 1.250000 Total energy: -833.886427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.886427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.886427 (E_RNA) where: Base-Base interactions energy: -468.501 where: short stacking energy: -208.783 Base-Backbone interact. energy: -0.837 local terms energy: -229.547863 where: bonds (distance) C4'-P energy: -42.282 bonds (distance) P-C4' energy: -48.565 flat angles C4'-P-C4' energy: -44.412 flat angles P-C4'-P energy: -30.150 tors. eta vs tors. theta energy: -64.138 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: 5 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -767.451184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.451184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.451184 (E_RNA) where: Base-Base interactions energy: -396.697 where: short stacking energy: -159.752 Base-Backbone interact. energy: -1.500 local terms energy: -234.254314 where: bonds (distance) C4'-P energy: -54.735 bonds (distance) P-C4' energy: -45.953 flat angles C4'-P-C4' energy: -55.717 flat angles P-C4'-P energy: -31.850 tors. eta vs tors. theta energy: -45.999 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: 10, replica: 2 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -769.460307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.460307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.660307 (E_RNA) where: Base-Base interactions energy: -418.925 where: short stacking energy: -182.780 Base-Backbone interact. energy: 0.137 local terms energy: -213.872895 where: bonds (distance) C4'-P energy: -49.103 bonds (distance) P-C4' energy: -45.254 flat angles C4'-P-C4' energy: -51.312 flat angles P-C4'-P energy: -15.071 tors. eta vs tors. theta energy: -53.133 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: 1, replica: 4 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -1093.548090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.548090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.548090 (E_RNA) where: Base-Base interactions energy: -656.236 where: short stacking energy: -278.358 Base-Backbone interact. energy: -1.494 local terms energy: -300.818789 where: bonds (distance) C4'-P energy: -61.149 bonds (distance) P-C4' energy: -53.294 flat angles C4'-P-C4' energy: -66.722 flat angles P-C4'-P energy: -43.983 tors. eta vs tors. theta energy: -75.671 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: 2, replica: 7 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -1046.899957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.899957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.099957 (E_RNA) where: Base-Base interactions energy: -597.116 where: short stacking energy: -247.734 Base-Backbone interact. energy: -4.689 local terms energy: -308.294997 where: bonds (distance) C4'-P energy: -58.822 bonds (distance) P-C4' energy: -58.977 flat angles C4'-P-C4' energy: -61.275 flat angles P-C4'-P energy: -50.155 tors. eta vs tors. theta energy: -79.065 Dist. restrs. and SS energy: -136.800 (S_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: 182 Temperature: 1.000000 Total energy: -1025.418895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.418895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.618895 (E_RNA) where: Base-Base interactions energy: -600.670 where: short stacking energy: -256.555 Base-Backbone interact. energy: 1.701 local terms energy: -289.650170 where: bonds (distance) C4'-P energy: -61.182 bonds (distance) P-C4' energy: -56.744 flat angles C4'-P-C4' energy: -60.541 flat angles P-C4'-P energy: -32.136 tors. eta vs tors. theta energy: -79.046 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: 4, replica: 9 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -999.310974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.310974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.510974 (E_RNA) where: Base-Base interactions energy: -599.912 where: short stacking energy: -245.727 Base-Backbone interact. energy: -1.574 local terms energy: -261.024779 where: bonds (distance) C4'-P energy: -46.678 bonds (distance) P-C4' energy: -53.253 flat angles C4'-P-C4' energy: -49.427 flat angles P-C4'-P energy: -43.009 tors. eta vs tors. theta energy: -68.657 Dist. restrs. and SS energy: -136.800 (S_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: -880.801651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.801651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.601651 (E_RNA) where: Base-Base interactions energy: -497.193 where: short stacking energy: -229.724 Base-Backbone interact. energy: 1.201 local terms energy: -251.608843 where: bonds (distance) C4'-P energy: -45.410 bonds (distance) P-C4' energy: -52.573 flat angles C4'-P-C4' energy: -59.175 flat angles P-C4'-P energy: -34.614 tors. eta vs tors. theta energy: -59.836 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: 6, replica: 10 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -845.790517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.790517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.990517 (E_RNA) where: Base-Base interactions energy: -462.151 where: short stacking energy: -209.228 Base-Backbone interact. energy: -1.347 local terms energy: -245.492900 where: bonds (distance) C4'-P energy: -50.051 bonds (distance) P-C4' energy: -44.034 flat angles C4'-P-C4' energy: -58.402 flat angles P-C4'-P energy: -32.835 tors. eta vs tors. theta energy: -60.170 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -856.403475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.403475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.403475 (E_RNA) where: Base-Base interactions energy: -480.610 where: short stacking energy: -199.449 Base-Backbone interact. energy: 3.037 local terms energy: -243.830705 where: bonds (distance) C4'-P energy: -49.753 bonds (distance) P-C4' energy: -56.481 flat angles C4'-P-C4' energy: -47.233 flat angles P-C4'-P energy: -33.372 tors. eta vs tors. theta energy: -56.990 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: 8, replica: 3 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -793.580486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.580486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.180486 (E_RNA) where: Base-Base interactions energy: -400.512 where: short stacking energy: -175.760 Base-Backbone interact. energy: -0.479 local terms energy: -261.188962 where: bonds (distance) C4'-P energy: -51.800 bonds (distance) P-C4' energy: -59.088 flat angles C4'-P-C4' energy: -65.119 flat angles P-C4'-P energy: -37.212 tors. eta vs tors. theta energy: -47.970 Dist. restrs. and SS energy: -131.400 (S_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: 182 Temperature: 1.300000 Total energy: -762.082104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.082104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.082104 (E_RNA) where: Base-Base interactions energy: -390.781 where: short stacking energy: -154.653 Base-Backbone interact. energy: -1.642 local terms energy: -234.659699 where: bonds (distance) C4'-P energy: -46.503 bonds (distance) P-C4' energy: -53.883 flat angles C4'-P-C4' energy: -46.602 flat angles P-C4'-P energy: -38.616 tors. eta vs tors. theta energy: -49.057 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: 10, replica: 5 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -752.394641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.394641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.394641 (E_RNA) where: Base-Base interactions energy: -398.179 where: short stacking energy: -163.558 Base-Backbone interact. energy: -0.483 local terms energy: -218.733001 where: bonds (distance) C4'-P energy: -42.168 bonds (distance) P-C4' energy: -50.365 flat angles C4'-P-C4' energy: -52.110 flat angles P-C4'-P energy: -28.109 tors. eta vs tors. theta energy: -45.982 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: 1, replica: 4 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -1099.084593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.084593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.284593 (E_RNA) where: Base-Base interactions energy: -665.123 where: short stacking energy: -271.679 Base-Backbone interact. energy: 0.739 local terms energy: -297.900748 where: bonds (distance) C4'-P energy: -55.601 bonds (distance) P-C4' energy: -54.164 flat angles C4'-P-C4' energy: -67.313 flat angles P-C4'-P energy: -42.055 tors. eta vs tors. theta energy: -78.768 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: 2, replica: 1 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -1036.349591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.349591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.349591 (E_RNA) where: Base-Base interactions energy: -620.443 where: short stacking energy: -249.592 Base-Backbone interact. energy: -1.310 local terms energy: -279.596229 where: bonds (distance) C4'-P energy: -56.493 bonds (distance) P-C4' energy: -51.969 flat angles C4'-P-C4' energy: -58.279 flat angles P-C4'-P energy: -39.936 tors. eta vs tors. theta energy: -72.919 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: 7 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -1012.166616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.166616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.166616 (E_RNA) where: Base-Base interactions energy: -587.896 where: short stacking energy: -241.956 Base-Backbone interact. energy: -0.808 local terms energy: -288.462171 where: bonds (distance) C4'-P energy: -56.516 bonds (distance) P-C4' energy: -50.266 flat angles C4'-P-C4' energy: -58.233 flat angles P-C4'-P energy: -46.560 tors. eta vs tors. theta energy: -76.887 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: 9 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -1022.901662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.901662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.701662 (E_RNA) where: Base-Base interactions energy: -621.735 where: short stacking energy: -246.469 Base-Backbone interact. energy: 5.331 local terms energy: -273.298049 where: bonds (distance) C4'-P energy: -52.339 bonds (distance) P-C4' energy: -46.212 flat angles C4'-P-C4' energy: -53.144 flat angles P-C4'-P energy: -43.715 tors. eta vs tors. theta energy: -77.887 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: 5, replica: 6 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -883.431863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.431863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.631863 (E_RNA) where: Base-Base interactions energy: -495.193 where: short stacking energy: -220.148 Base-Backbone interact. energy: -0.398 local terms energy: -251.040892 where: bonds (distance) C4'-P energy: -37.934 bonds (distance) P-C4' energy: -64.019 flat angles C4'-P-C4' energy: -52.712 flat angles P-C4'-P energy: -30.546 tors. eta vs tors. theta energy: -65.829 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: 6, replica: 8 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -865.287974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.287974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.887974 (E_RNA) where: Base-Base interactions energy: -466.275 where: short stacking energy: -213.463 Base-Backbone interact. energy: -0.472 local terms energy: -267.141419 where: bonds (distance) C4'-P energy: -45.634 bonds (distance) P-C4' energy: -62.538 flat angles C4'-P-C4' energy: -55.366 flat angles P-C4'-P energy: -37.517 tors. eta vs tors. theta energy: -66.087 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -794.615219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.615219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.015219 (E_RNA) where: Base-Base interactions energy: -433.930 where: short stacking energy: -188.724 Base-Backbone interact. energy: -0.909 local terms energy: -230.176746 where: bonds (distance) C4'-P energy: -56.280 bonds (distance) P-C4' energy: -41.755 flat angles C4'-P-C4' energy: -45.430 flat angles P-C4'-P energy: -33.222 tors. eta vs tors. theta energy: -53.490 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -812.719010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.719010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.119010 (E_RNA) where: Base-Base interactions energy: -433.941 where: short stacking energy: -198.909 Base-Backbone interact. energy: -0.747 local terms energy: -248.430321 where: bonds (distance) C4'-P energy: -48.243 bonds (distance) P-C4' energy: -60.125 flat angles C4'-P-C4' energy: -55.157 flat angles P-C4'-P energy: -30.633 tors. eta vs tors. theta energy: -54.272 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. 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: -773.134138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.134138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.534138 (E_RNA) where: Base-Base interactions energy: -414.080 where: short stacking energy: -176.706 Base-Backbone interact. energy: -0.544 local terms energy: -228.909988 where: bonds (distance) C4'-P energy: -48.461 bonds (distance) P-C4' energy: -42.194 flat angles C4'-P-C4' energy: -54.318 flat angles P-C4'-P energy: -35.685 tors. eta vs tors. theta energy: -48.251 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: 10, replica: 5 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -737.715337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.715337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.115337 (E_RNA) where: Base-Base interactions energy: -379.607 where: short stacking energy: -166.068 Base-Backbone interact. energy: -0.340 local terms energy: -228.167630 where: bonds (distance) C4'-P energy: -46.641 bonds (distance) P-C4' energy: -47.756 flat angles C4'-P-C4' energy: -51.122 flat angles P-C4'-P energy: -34.426 tors. eta vs tors. theta energy: -48.222 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: 1, replica: 4 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -1089.771704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.771704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.771704 (E_RNA) where: Base-Base interactions energy: -661.321 where: short stacking energy: -268.477 Base-Backbone interact. energy: -2.398 local terms energy: -291.052870 where: bonds (distance) C4'-P energy: -58.663 bonds (distance) P-C4' energy: -54.081 flat angles C4'-P-C4' energy: -62.975 flat angles P-C4'-P energy: -40.559 tors. eta vs tors. theta energy: -74.775 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: 1 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -1040.806928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.806928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.006928 (E_RNA) where: Base-Base interactions energy: -607.756 where: short stacking energy: -267.242 Base-Backbone interact. energy: 0.163 local terms energy: -296.414626 where: bonds (distance) C4'-P energy: -54.453 bonds (distance) P-C4' energy: -53.692 flat angles C4'-P-C4' energy: -63.619 flat angles P-C4'-P energy: -46.513 tors. eta vs tors. theta energy: -78.137 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: 3, replica: 9 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -1038.138584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.138584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.138584 (E_RNA) where: Base-Base interactions energy: -617.893 where: short stacking energy: -251.139 Base-Backbone interact. energy: -1.408 local terms energy: -283.836998 where: bonds (distance) C4'-P energy: -51.625 bonds (distance) P-C4' energy: -51.103 flat angles C4'-P-C4' energy: -60.714 flat angles P-C4'-P energy: -41.191 tors. eta vs tors. theta energy: -79.205 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: 7 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -1009.297382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.297382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.497382 (E_RNA) where: Base-Base interactions energy: -587.567 where: short stacking energy: -239.918 Base-Backbone interact. energy: -2.386 local terms energy: -282.544843 where: bonds (distance) C4'-P energy: -60.416 bonds (distance) P-C4' energy: -54.041 flat angles C4'-P-C4' energy: -51.460 flat angles P-C4'-P energy: -41.898 tors. eta vs tors. theta energy: -74.730 Dist. restrs. and SS energy: -136.800 (S_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: 184 Temperature: 1.100000 Total energy: -907.005625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.005625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.805625 (E_RNA) where: Base-Base interactions energy: -487.314 where: short stacking energy: -231.358 Base-Backbone interact. energy: -1.577 local terms energy: -284.914474 where: bonds (distance) C4'-P energy: -55.060 bonds (distance) P-C4' energy: -57.809 flat angles C4'-P-C4' energy: -58.735 flat angles P-C4'-P energy: -43.630 tors. eta vs tors. theta energy: -69.680 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: 6, replica: 6 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -860.824037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.824037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.424037 (E_RNA) where: Base-Base interactions energy: -489.202 where: short stacking energy: -210.128 Base-Backbone interact. energy: -0.074 local terms energy: -240.147926 where: bonds (distance) C4'-P energy: -49.173 bonds (distance) P-C4' energy: -50.505 flat angles C4'-P-C4' energy: -58.383 flat angles P-C4'-P energy: -28.847 tors. eta vs tors. theta energy: -53.239 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -796.321378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.321378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.321378 (E_RNA) where: Base-Base interactions energy: -428.693 where: short stacking energy: -191.820 Base-Backbone interact. energy: -1.449 local terms energy: -231.179672 where: bonds (distance) C4'-P energy: -45.302 bonds (distance) P-C4' energy: -44.426 flat angles C4'-P-C4' energy: -52.180 flat angles P-C4'-P energy: -31.058 tors. eta vs tors. theta energy: -58.213 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: 8, replica: 2 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -771.370439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.370439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.170439 (E_RNA) where: Base-Base interactions energy: -429.891 where: short stacking energy: -182.012 Base-Backbone interact. energy: 0.447 local terms energy: -208.726788 where: bonds (distance) C4'-P energy: -42.870 bonds (distance) P-C4' energy: -33.155 flat angles C4'-P-C4' energy: -58.026 flat angles P-C4'-P energy: -27.663 tors. eta vs tors. theta energy: -47.012 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: 5 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -764.792001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.792001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.392001 (E_RNA) where: Base-Base interactions energy: -427.022 where: short stacking energy: -178.406 Base-Backbone interact. energy: 4.028 local terms energy: -210.398580 where: bonds (distance) C4'-P energy: -43.236 bonds (distance) P-C4' energy: -36.022 flat angles C4'-P-C4' energy: -49.653 flat angles P-C4'-P energy: -31.306 tors. eta vs tors. theta energy: -50.181 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. 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: -775.798556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.798556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.798556 (E_RNA) where: Base-Base interactions energy: -424.543 where: short stacking energy: -179.757 Base-Backbone interact. energy: 1.478 local terms energy: -217.733969 where: bonds (distance) C4'-P energy: -31.639 bonds (distance) P-C4' energy: -48.907 flat angles C4'-P-C4' energy: -47.486 flat angles P-C4'-P energy: -29.276 tors. eta vs tors. theta energy: -60.426 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -1094.096398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.096398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.096398 (E_RNA) where: Base-Base interactions energy: -664.600 where: short stacking energy: -272.120 Base-Backbone interact. energy: -3.001 local terms energy: -291.495462 where: bonds (distance) C4'-P energy: -52.632 bonds (distance) P-C4' energy: -56.827 flat angles C4'-P-C4' energy: -64.212 flat angles P-C4'-P energy: -42.824 tors. eta vs tors. theta energy: -75.000 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: 2, replica: 9 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -1065.486172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.486172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.686172 (E_RNA) where: Base-Base interactions energy: -632.337 where: short stacking energy: -280.556 Base-Backbone interact. energy: -0.261 local terms energy: -296.088004 where: bonds (distance) C4'-P energy: -55.320 bonds (distance) P-C4' energy: -54.260 flat angles C4'-P-C4' energy: -60.195 flat angles P-C4'-P energy: -40.633 tors. eta vs tors. theta energy: -85.679 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: 3, replica: 1 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -1035.659766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.659766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.459766 (E_RNA) where: Base-Base interactions energy: -618.406 where: short stacking energy: -280.336 Base-Backbone interact. energy: -0.266 local terms energy: -283.787980 where: bonds (distance) C4'-P energy: -48.629 bonds (distance) P-C4' energy: -53.648 flat angles C4'-P-C4' energy: -62.939 flat angles P-C4'-P energy: -34.413 tors. eta vs tors. theta energy: -84.159 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: 4, replica: 7 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -1023.277551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.277551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.877551 (E_RNA) where: Base-Base interactions energy: -605.885 where: short stacking energy: -258.761 Base-Backbone interact. energy: -0.412 local terms energy: -285.581103 where: bonds (distance) C4'-P energy: -56.784 bonds (distance) P-C4' energy: -45.802 flat angles C4'-P-C4' energy: -56.032 flat angles P-C4'-P energy: -40.055 tors. eta vs tors. theta energy: -86.908 Dist. restrs. and SS energy: -131.400 (S_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: 185 Temperature: 1.100000 Total energy: -870.930495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.930495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.130495 (E_RNA) where: Base-Base interactions energy: -485.772 where: short stacking energy: -218.124 Base-Backbone interact. energy: 2.318 local terms energy: -250.676719 where: bonds (distance) C4'-P energy: -50.907 bonds (distance) P-C4' energy: -53.030 flat angles C4'-P-C4' energy: -54.419 flat angles P-C4'-P energy: -30.041 tors. eta vs tors. theta energy: -62.280 Dist. restrs. and SS energy: -136.800 (S_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: -864.368998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.368998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.968998 (E_RNA) where: Base-Base interactions energy: -482.448 where: short stacking energy: -229.060 Base-Backbone interact. energy: -0.875 local terms energy: -249.645285 where: bonds (distance) C4'-P energy: -33.907 bonds (distance) P-C4' energy: -53.366 flat angles C4'-P-C4' energy: -61.536 flat angles P-C4'-P energy: -32.869 tors. eta vs tors. theta energy: -67.967 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: 7, replica: 10 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -814.278887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.278887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.878887 (E_RNA) where: Base-Base interactions energy: -450.012 where: short stacking energy: -198.840 Base-Backbone interact. energy: -1.244 local terms energy: -231.622751 where: bonds (distance) C4'-P energy: -53.475 bonds (distance) P-C4' energy: -46.885 flat angles C4'-P-C4' energy: -53.557 flat angles P-C4'-P energy: -30.206 tors. eta vs tors. theta energy: -47.500 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -821.572483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.572483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.172483 (E_RNA) where: Base-Base interactions energy: -438.029 where: short stacking energy: -179.627 Base-Backbone interact. energy: -0.587 local terms energy: -251.556217 where: bonds (distance) C4'-P energy: -44.708 bonds (distance) P-C4' energy: -58.186 flat angles C4'-P-C4' energy: -53.824 flat angles P-C4'-P energy: -38.606 tors. eta vs tors. theta energy: -56.232 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: 9, replica: 5 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -765.246921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.246921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.246921 (E_RNA) where: Base-Base interactions energy: -409.861 where: short stacking energy: -160.979 Base-Backbone interact. energy: -0.243 local terms energy: -220.143438 where: bonds (distance) C4'-P energy: -47.775 bonds (distance) P-C4' energy: -52.442 flat angles C4'-P-C4' energy: -48.909 flat angles P-C4'-P energy: -26.993 tors. eta vs tors. theta energy: -44.024 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. 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: -751.489786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.489786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.489786 (E_RNA) where: Base-Base interactions energy: -395.903 where: short stacking energy: -164.734 Base-Backbone interact. energy: -1.290 local terms energy: -219.296537 where: bonds (distance) C4'-P energy: -36.356 bonds (distance) P-C4' energy: -51.413 flat angles C4'-P-C4' energy: -46.174 flat angles P-C4'-P energy: -43.606 tors. eta vs tors. theta energy: -41.748 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: 1, replica: 4 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -1083.070537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.070537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.270537 (E_RNA) where: Base-Base interactions energy: -644.604 where: short stacking energy: -260.621 Base-Backbone interact. energy: -0.348 local terms energy: -301.319007 where: bonds (distance) C4'-P energy: -48.484 bonds (distance) P-C4' energy: -59.658 flat angles C4'-P-C4' energy: -67.148 flat angles P-C4'-P energy: -45.661 tors. eta vs tors. theta energy: -80.367 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: 2, replica: 9 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -1075.039008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.039008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.239008 (E_RNA) where: Base-Base interactions energy: -649.106 where: short stacking energy: -256.357 Base-Backbone interact. energy: -1.627 local terms energy: -287.505687 where: bonds (distance) C4'-P energy: -42.889 bonds (distance) P-C4' energy: -56.481 flat angles C4'-P-C4' energy: -62.738 flat angles P-C4'-P energy: -45.019 tors. eta vs tors. theta energy: -80.378 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: 3, replica: 7 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -1041.075262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.075262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.075262 (E_RNA) where: Base-Base interactions energy: -610.013 where: short stacking energy: -256.864 Base-Backbone interact. energy: -0.026 local terms energy: -296.036553 where: bonds (distance) C4'-P energy: -60.660 bonds (distance) P-C4' energy: -53.692 flat angles C4'-P-C4' energy: -55.225 flat angles P-C4'-P energy: -42.533 tors. eta vs tors. theta energy: -83.927 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: 1 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -993.374738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.374738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.374738 (E_RNA) where: Base-Base interactions energy: -582.167 where: short stacking energy: -241.393 Base-Backbone interact. energy: -0.795 local terms energy: -275.412308 where: bonds (distance) C4'-P energy: -40.433 bonds (distance) P-C4' energy: -60.354 flat angles C4'-P-C4' energy: -59.787 flat angles P-C4'-P energy: -34.140 tors. eta vs tors. theta energy: -80.699 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: 5, replica: 6 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -889.201198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.201198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.401198 (E_RNA) where: Base-Base interactions energy: -482.242 where: short stacking energy: -223.711 Base-Backbone interact. energy: -0.491 local terms energy: -269.668024 where: bonds (distance) C4'-P energy: -46.740 bonds (distance) P-C4' energy: -51.679 flat angles C4'-P-C4' energy: -63.148 flat angles P-C4'-P energy: -41.036 tors. eta vs tors. theta energy: -67.065 Dist. restrs. and SS energy: -136.800 (S_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: 186 Temperature: 1.150000 Total energy: -858.375679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.375679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.575679 (E_RNA) where: Base-Base interactions energy: -470.449 where: short stacking energy: -209.287 Base-Backbone interact. energy: -0.612 local terms energy: -250.515400 where: bonds (distance) C4'-P energy: -56.620 bonds (distance) P-C4' energy: -51.098 flat angles C4'-P-C4' energy: -51.014 flat angles P-C4'-P energy: -31.256 tors. eta vs tors. theta energy: -60.528 Dist. restrs. and SS energy: -136.800 (S_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: 186 Temperature: 1.200000 Total energy: -812.873654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.873654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.073654 (E_RNA) where: Base-Base interactions energy: -448.658 where: short stacking energy: -185.397 Base-Backbone interact. energy: 3.778 local terms energy: -231.193973 where: bonds (distance) C4'-P energy: -34.473 bonds (distance) P-C4' energy: -48.870 flat angles C4'-P-C4' energy: -56.523 flat angles P-C4'-P energy: -37.459 tors. eta vs tors. theta energy: -53.869 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: 10 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -782.496740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.496740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.296740 (E_RNA) where: Base-Base interactions energy: -424.521 where: short stacking energy: -170.359 Base-Backbone interact. energy: 1.381 local terms energy: -226.157341 where: bonds (distance) C4'-P energy: -44.349 bonds (distance) P-C4' energy: -54.653 flat angles C4'-P-C4' energy: -47.221 flat angles P-C4'-P energy: -35.563 tors. eta vs tors. theta energy: -44.371 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: 9, replica: 3 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -775.263538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.263538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.063538 (E_RNA) where: Base-Base interactions energy: -421.131 where: short stacking energy: -171.786 Base-Backbone interact. energy: -0.937 local terms energy: -219.995654 where: bonds (distance) C4'-P energy: -45.136 bonds (distance) P-C4' energy: -58.575 flat angles C4'-P-C4' energy: -53.286 flat angles P-C4'-P energy: -15.633 tors. eta vs tors. theta energy: -47.366 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -736.525396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.525396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.725396 (E_RNA) where: Base-Base interactions energy: -406.568 where: short stacking energy: -173.554 Base-Backbone interact. energy: -0.766 local terms energy: -192.391309 where: bonds (distance) C4'-P energy: -38.022 bonds (distance) P-C4' energy: -35.754 flat angles C4'-P-C4' energy: -51.090 flat angles P-C4'-P energy: -27.285 tors. eta vs tors. theta energy: -40.241 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: 1, replica: 4 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -1084.923139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.923139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.923139 (E_RNA) where: Base-Base interactions energy: -649.378 where: short stacking energy: -260.273 Base-Backbone interact. energy: -1.874 local terms energy: -298.671758 where: bonds (distance) C4'-P energy: -56.710 bonds (distance) P-C4' energy: -53.893 flat angles C4'-P-C4' energy: -59.897 flat angles P-C4'-P energy: -52.101 tors. eta vs tors. theta energy: -76.070 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: 2, replica: 9 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -1064.684689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.684689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.684689 (E_RNA) where: Base-Base interactions energy: -620.201 where: short stacking energy: -247.051 Base-Backbone interact. energy: -0.039 local terms energy: -309.443983 where: bonds (distance) C4'-P energy: -63.793 bonds (distance) P-C4' energy: -55.353 flat angles C4'-P-C4' energy: -68.933 flat angles P-C4'-P energy: -41.865 tors. eta vs tors. theta energy: -79.500 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: 7 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -1016.451848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.451848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.251848 (E_RNA) where: Base-Base interactions energy: -589.655 where: short stacking energy: -251.830 Base-Backbone interact. energy: 1.429 local terms energy: -295.025581 where: bonds (distance) C4'-P energy: -58.077 bonds (distance) P-C4' energy: -65.494 flat angles C4'-P-C4' energy: -59.397 flat angles P-C4'-P energy: -34.361 tors. eta vs tors. theta energy: -77.697 Dist. restrs. and SS energy: -133.200 (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: 187 Temperature: 1.050000 Total energy: -928.516464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.516464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.716464 (E_RNA) where: Base-Base interactions energy: -513.870 where: short stacking energy: -218.067 Base-Backbone interact. energy: -0.773 local terms energy: -277.074217 where: bonds (distance) C4'-P energy: -58.426 bonds (distance) P-C4' energy: -52.013 flat angles C4'-P-C4' energy: -54.896 flat angles P-C4'-P energy: -40.458 tors. eta vs tors. theta energy: -71.282 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -963.932947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.932947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.132947 (E_RNA) where: Base-Base interactions energy: -564.291 where: short stacking energy: -234.416 Base-Backbone interact. energy: 0.020 local terms energy: -262.862067 where: bonds (distance) C4'-P energy: -48.322 bonds (distance) P-C4' energy: -45.079 flat angles C4'-P-C4' energy: -60.865 flat angles P-C4'-P energy: -36.299 tors. eta vs tors. theta energy: -72.297 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: 6, replica: 8 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -854.046697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.046697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.046697 (E_RNA) where: Base-Base interactions energy: -471.933 where: short stacking energy: -211.428 Base-Backbone interact. energy: -0.415 local terms energy: -246.699024 where: bonds (distance) C4'-P energy: -56.689 bonds (distance) P-C4' energy: -42.898 flat angles C4'-P-C4' energy: -52.432 flat angles P-C4'-P energy: -30.360 tors. eta vs tors. theta energy: -64.321 Dist. restrs. and SS energy: -135.000 (S_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: 187 Temperature: 1.200000 Total energy: -824.183736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.183736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.183736 (E_RNA) where: Base-Base interactions energy: -437.953 where: short stacking energy: -189.450 Base-Backbone interact. energy: -1.611 local terms energy: -249.619915 where: bonds (distance) C4'-P energy: -49.087 bonds (distance) P-C4' energy: -46.387 flat angles C4'-P-C4' energy: -56.925 flat angles P-C4'-P energy: -37.773 tors. eta vs tors. theta energy: -59.447 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: 3 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -784.591501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.591501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.591501 (E_RNA) where: Base-Base interactions energy: -422.275 where: short stacking energy: -192.002 Base-Backbone interact. energy: 0.345 local terms energy: -227.661281 where: bonds (distance) C4'-P energy: -47.721 bonds (distance) P-C4' energy: -45.791 flat angles C4'-P-C4' energy: -52.268 flat angles P-C4'-P energy: -34.434 tors. eta vs tors. theta energy: -47.447 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: 9, replica: 10 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -755.504313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.504313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.504313 (E_RNA) where: Base-Base interactions energy: -396.805 where: short stacking energy: -181.077 Base-Backbone interact. energy: -0.214 local terms energy: -223.484990 where: bonds (distance) C4'-P energy: -39.424 bonds (distance) P-C4' energy: -48.578 flat angles C4'-P-C4' energy: -49.968 flat angles P-C4'-P energy: -35.879 tors. eta vs tors. theta energy: -49.636 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: 10, replica: 5 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -697.016484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.016484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.816484 (E_RNA) where: Base-Base interactions energy: -375.565 where: short stacking energy: -150.186 Base-Backbone interact. energy: 1.397 local terms energy: -189.649260 where: bonds (distance) C4'-P energy: -49.187 bonds (distance) P-C4' energy: -56.605 flat angles C4'-P-C4' energy: -32.607 flat angles P-C4'-P energy: -22.833 tors. eta vs tors. theta energy: -28.416 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -1074.433191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.433191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.633191 (E_RNA) where: Base-Base interactions energy: -640.129 where: short stacking energy: -266.406 Base-Backbone interact. energy: -0.551 local terms energy: -296.953002 where: bonds (distance) C4'-P energy: -58.111 bonds (distance) P-C4' energy: -52.175 flat angles C4'-P-C4' energy: -71.039 flat angles P-C4'-P energy: -39.104 tors. eta vs tors. theta energy: -76.525 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -1075.586542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.586542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.786542 (E_RNA) where: Base-Base interactions energy: -654.387 where: short stacking energy: -266.146 Base-Backbone interact. energy: 1.749 local terms energy: -286.148515 where: bonds (distance) C4'-P energy: -55.836 bonds (distance) P-C4' energy: -54.776 flat angles C4'-P-C4' energy: -55.085 flat angles P-C4'-P energy: -39.832 tors. eta vs tors. theta energy: -80.619 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -1021.270431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.270431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.470431 (E_RNA) where: Base-Base interactions energy: -596.705 where: short stacking energy: -257.251 Base-Backbone interact. energy: -1.420 local terms energy: -286.345932 where: bonds (distance) C4'-P energy: -52.521 bonds (distance) P-C4' energy: -61.735 flat angles C4'-P-C4' energy: -62.319 flat angles P-C4'-P energy: -29.731 tors. eta vs tors. theta energy: -80.040 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: 6 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -913.459106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.459106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.059106 (E_RNA) where: Base-Base interactions energy: -502.902 where: short stacking energy: -228.125 Base-Backbone interact. energy: 0.263 local terms energy: -279.420252 where: bonds (distance) C4'-P energy: -49.064 bonds (distance) P-C4' energy: -54.044 flat angles C4'-P-C4' energy: -64.026 flat angles P-C4'-P energy: -40.453 tors. eta vs tors. theta energy: -71.833 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -973.276475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.276475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.276475 (E_RNA) where: Base-Base interactions energy: -586.471 where: short stacking energy: -249.543 Base-Backbone interact. energy: -1.641 local terms energy: -250.164608 where: bonds (distance) C4'-P energy: -43.058 bonds (distance) P-C4' energy: -43.903 flat angles C4'-P-C4' energy: -58.458 flat angles P-C4'-P energy: -32.470 tors. eta vs tors. theta energy: -72.276 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -836.200651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.200651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.600651 (E_RNA) where: Base-Base interactions energy: -467.422 where: short stacking energy: -186.510 Base-Backbone interact. energy: -1.064 local terms energy: -238.115105 where: bonds (distance) C4'-P energy: -44.798 bonds (distance) P-C4' energy: -53.183 flat angles C4'-P-C4' energy: -57.345 flat angles P-C4'-P energy: -40.513 tors. eta vs tors. theta energy: -42.275 Dist. restrs. and SS energy: -129.600 (S_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: 188 Temperature: 1.200000 Total energy: -849.095256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.095256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.495256 (E_RNA) where: Base-Base interactions energy: -471.836 where: short stacking energy: -201.365 Base-Backbone interact. energy: -2.297 local terms energy: -245.362027 where: bonds (distance) C4'-P energy: -43.493 bonds (distance) P-C4' energy: -53.920 flat angles C4'-P-C4' energy: -53.063 flat angles P-C4'-P energy: -46.548 tors. eta vs tors. theta energy: -48.338 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -785.532434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.532434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.132434 (E_RNA) where: Base-Base interactions energy: -429.227 where: short stacking energy: -184.940 Base-Backbone interact. energy: -0.570 local terms energy: -224.335344 where: bonds (distance) C4'-P energy: -56.207 bonds (distance) P-C4' energy: -40.088 flat angles C4'-P-C4' energy: -55.097 flat angles P-C4'-P energy: -25.854 tors. eta vs tors. theta energy: -47.089 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: 9, replica: 10 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -777.370195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.370195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.170195 (E_RNA) where: Base-Base interactions energy: -412.068 where: short stacking energy: -184.020 Base-Backbone interact. energy: 1.055 local terms energy: -233.157134 where: bonds (distance) C4'-P energy: -44.097 bonds (distance) P-C4' energy: -52.576 flat angles C4'-P-C4' energy: -59.999 flat angles P-C4'-P energy: -35.856 tors. eta vs tors. theta energy: -40.629 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -719.198044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.198044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.598044 (E_RNA) where: Base-Base interactions energy: -392.002 where: short stacking energy: -165.170 Base-Backbone interact. energy: 4.576 local terms energy: -211.171762 where: bonds (distance) C4'-P energy: -40.854 bonds (distance) P-C4' energy: -53.211 flat angles C4'-P-C4' energy: -51.316 flat angles P-C4'-P energy: -25.658 tors. eta vs tors. theta energy: -40.133 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -1066.814149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.814149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.014149 (E_RNA) where: Base-Base interactions energy: -650.476 where: short stacking energy: -256.162 Base-Backbone interact. energy: 4.882 local terms energy: -284.420611 where: bonds (distance) C4'-P energy: -54.409 bonds (distance) P-C4' energy: -54.905 flat angles C4'-P-C4' energy: -65.383 flat angles P-C4'-P energy: -36.632 tors. eta vs tors. theta energy: -73.092 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -1068.332481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.332481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.132481 (E_RNA) where: Base-Base interactions energy: -631.517 where: short stacking energy: -245.804 Base-Backbone interact. energy: -5.206 local terms energy: -298.409456 where: bonds (distance) C4'-P energy: -58.827 bonds (distance) P-C4' energy: -52.463 flat angles C4'-P-C4' energy: -67.313 flat angles P-C4'-P energy: -43.991 tors. eta vs tors. theta energy: -75.815 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: 3, replica: 7 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -1006.372926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.372926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.372926 (E_RNA) where: Base-Base interactions energy: -600.584 where: short stacking energy: -255.490 Base-Backbone interact. energy: -0.880 local terms energy: -269.908967 where: bonds (distance) C4'-P energy: -51.363 bonds (distance) P-C4' energy: -47.532 flat angles C4'-P-C4' energy: -55.099 flat angles P-C4'-P energy: -33.735 tors. eta vs tors. theta energy: -82.180 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -1000.702767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.702767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.502767 (E_RNA) where: Base-Base interactions energy: -573.423 where: short stacking energy: -241.779 Base-Backbone interact. energy: -0.414 local terms energy: -293.665373 where: bonds (distance) C4'-P energy: -49.322 bonds (distance) P-C4' energy: -62.295 flat angles C4'-P-C4' energy: -63.404 flat angles P-C4'-P energy: -40.493 tors. eta vs tors. theta energy: -78.152 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: 5, replica: 6 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -924.534512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.534512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.534512 (E_RNA) where: Base-Base interactions energy: -530.938 where: short stacking energy: -247.461 Base-Backbone interact. energy: -2.024 local terms energy: -256.572316 where: bonds (distance) C4'-P energy: -46.653 bonds (distance) P-C4' energy: -53.598 flat angles C4'-P-C4' energy: -54.828 flat angles P-C4'-P energy: -30.988 tors. eta vs tors. theta energy: -70.505 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: 6, replica: 2 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -827.533749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.533749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.133749 (E_RNA) where: Base-Base interactions energy: -442.458 where: short stacking energy: -204.836 Base-Backbone interact. energy: -0.668 local terms energy: -253.007122 where: bonds (distance) C4'-P energy: -56.290 bonds (distance) P-C4' energy: -56.103 flat angles C4'-P-C4' energy: -52.369 flat angles P-C4'-P energy: -31.773 tors. eta vs tors. theta energy: -56.472 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: 7, replica: 8 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -824.520223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.520223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.720223 (E_RNA) where: Base-Base interactions energy: -463.986 where: short stacking energy: -193.282 Base-Backbone interact. energy: -0.306 local terms energy: -223.429133 where: bonds (distance) C4'-P energy: -47.412 bonds (distance) P-C4' energy: -51.540 flat angles C4'-P-C4' energy: -37.674 flat angles P-C4'-P energy: -30.047 tors. eta vs tors. theta energy: -56.756 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: 8, replica: 3 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -763.456453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.456453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.056453 (E_RNA) where: Base-Base interactions energy: -398.982 where: short stacking energy: -171.819 Base-Backbone interact. energy: -1.146 local terms energy: -231.928422 where: bonds (distance) C4'-P energy: -39.143 bonds (distance) P-C4' energy: -57.654 flat angles C4'-P-C4' energy: -56.107 flat angles P-C4'-P energy: -30.447 tors. eta vs tors. theta energy: -48.578 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -757.891582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.891582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.291582 (E_RNA) where: Base-Base interactions energy: -407.576 where: short stacking energy: -185.694 Base-Backbone interact. energy: -1.098 local terms energy: -219.617678 where: bonds (distance) C4'-P energy: -42.503 bonds (distance) P-C4' energy: -43.533 flat angles C4'-P-C4' energy: -50.660 flat angles P-C4'-P energy: -30.767 tors. eta vs tors. theta energy: -52.155 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: 5 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -742.233551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.233551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.833551 (E_RNA) where: Base-Base interactions energy: -397.298 where: short stacking energy: -157.383 Base-Backbone interact. energy: 0.035 local terms energy: -213.570270 where: bonds (distance) C4'-P energy: -50.552 bonds (distance) P-C4' energy: -49.661 flat angles C4'-P-C4' energy: -52.179 flat angles P-C4'-P energy: -29.046 tors. eta vs tors. theta energy: -32.132 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: 1, replica: 4 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -1102.947520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.947520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.947520 (E_RNA) where: Base-Base interactions energy: -682.201 where: short stacking energy: -271.978 Base-Backbone interact. energy: 2.145 local terms energy: -287.891074 where: bonds (distance) C4'-P energy: -48.897 bonds (distance) P-C4' energy: -61.555 flat angles C4'-P-C4' energy: -62.876 flat angles P-C4'-P energy: -37.253 tors. eta vs tors. theta energy: -77.310 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: 2, replica: 9 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -1082.421613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.421613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.221613 (E_RNA) where: Base-Base interactions energy: -651.310 where: short stacking energy: -269.420 Base-Backbone interact. energy: -0.497 local terms energy: -297.414166 where: bonds (distance) C4'-P energy: -57.072 bonds (distance) P-C4' energy: -60.763 flat angles C4'-P-C4' energy: -62.896 flat angles P-C4'-P energy: -38.646 tors. eta vs tors. theta energy: -78.037 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: 3, replica: 1 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -1026.604875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.604875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.404875 (E_RNA) where: Base-Base interactions energy: -617.276 where: short stacking energy: -273.342 Base-Backbone interact. energy: 4.992 local terms energy: -281.120786 where: bonds (distance) C4'-P energy: -56.962 bonds (distance) P-C4' energy: -53.847 flat angles C4'-P-C4' energy: -56.140 flat angles P-C4'-P energy: -39.657 tors. eta vs tors. theta energy: -74.515 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: 4, replica: 7 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -964.430798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.430798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.630798 (E_RNA) where: Base-Base interactions energy: -553.945 where: short stacking energy: -218.828 Base-Backbone interact. energy: -0.832 local terms energy: -272.853583 where: bonds (distance) C4'-P energy: -49.298 bonds (distance) P-C4' energy: -54.884 flat angles C4'-P-C4' energy: -60.380 flat angles P-C4'-P energy: -40.319 tors. eta vs tors. theta energy: -67.973 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: 5, replica: 2 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -894.987067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.987067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.987067 (E_RNA) where: Base-Base interactions energy: -490.494 where: short stacking energy: -223.313 Base-Backbone interact. energy: 4.343 local terms energy: -273.836361 where: bonds (distance) C4'-P energy: -47.372 bonds (distance) P-C4' energy: -62.873 flat angles C4'-P-C4' energy: -58.990 flat angles P-C4'-P energy: -37.418 tors. eta vs tors. theta energy: -67.185 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: 6, replica: 6 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -882.546203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.546203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.346203 (E_RNA) where: Base-Base interactions energy: -493.107 where: short stacking energy: -221.423 Base-Backbone interact. energy: -0.503 local terms energy: -255.736074 where: bonds (distance) C4'-P energy: -42.528 bonds (distance) P-C4' energy: -50.104 flat angles C4'-P-C4' energy: -63.773 flat angles P-C4'-P energy: -28.946 tors. eta vs tors. theta energy: -70.385 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: 7, replica: 8 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -851.187616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.187616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.387616 (E_RNA) where: Base-Base interactions energy: -471.348 where: short stacking energy: -215.738 Base-Backbone interact. energy: -1.574 local terms energy: -241.465263 where: bonds (distance) C4'-P energy: -44.649 bonds (distance) P-C4' energy: -49.389 flat angles C4'-P-C4' energy: -62.661 flat angles P-C4'-P energy: -33.369 tors. eta vs tors. theta energy: -51.398 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: 8, replica: 3 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -782.633382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.633382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.633382 (E_RNA) where: Base-Base interactions energy: -432.470 where: short stacking energy: -174.517 Base-Backbone interact. energy: 1.592 local terms energy: -216.754765 where: bonds (distance) C4'-P energy: -45.455 bonds (distance) P-C4' energy: -47.136 flat angles C4'-P-C4' energy: -51.027 flat angles P-C4'-P energy: -28.398 tors. eta vs tors. theta energy: -44.738 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -759.513932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.513932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.313932 (E_RNA) where: Base-Base interactions energy: -414.987 where: short stacking energy: -171.872 Base-Backbone interact. energy: -0.881 local terms energy: -210.445321 where: bonds (distance) C4'-P energy: -43.527 bonds (distance) P-C4' energy: -54.627 flat angles C4'-P-C4' energy: -45.637 flat angles P-C4'-P energy: -31.081 tors. eta vs tors. theta energy: -35.574 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: 10, replica: 10 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -744.625723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.625723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.625723 (E_RNA) where: Base-Base interactions energy: -397.823 where: short stacking energy: -168.425 Base-Backbone interact. energy: 0.422 local terms energy: -212.224720 where: bonds (distance) C4'-P energy: -47.311 bonds (distance) P-C4' energy: -42.751 flat angles C4'-P-C4' energy: -47.923 flat angles P-C4'-P energy: -38.106 tors. eta vs tors. theta energy: -36.133 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: 1, replica: 4 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -1085.273470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.273470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.473470 (E_RNA) where: Base-Base interactions energy: -656.569 where: short stacking energy: -266.095 Base-Backbone interact. energy: -1.299 local terms energy: -290.605881 where: bonds (distance) C4'-P energy: -57.798 bonds (distance) P-C4' energy: -48.694 flat angles C4'-P-C4' energy: -65.988 flat angles P-C4'-P energy: -38.775 tors. eta vs tors. theta energy: -79.351 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: 2, replica: 9 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -1076.610619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.610619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.610619 (E_RNA) where: Base-Base interactions energy: -638.045 where: short stacking energy: -261.583 Base-Backbone interact. energy: 1.181 local terms energy: -304.747517 where: bonds (distance) C4'-P energy: -57.965 bonds (distance) P-C4' energy: -59.532 flat angles C4'-P-C4' energy: -64.025 flat angles P-C4'-P energy: -45.653 tors. eta vs tors. theta energy: -77.573 Dist. restrs. and SS energy: -135.000 (S_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: 191 Temperature: 1.000000 Total energy: -1027.345897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.345897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.345897 (E_RNA) where: Base-Base interactions energy: -609.530 where: short stacking energy: -257.228 Base-Backbone interact. energy: -0.539 local terms energy: -282.276319 where: bonds (distance) C4'-P energy: -53.533 bonds (distance) P-C4' energy: -43.792 flat angles C4'-P-C4' energy: -63.725 flat angles P-C4'-P energy: -49.343 tors. eta vs tors. theta energy: -71.884 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: 4, replica: 7 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -981.374385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.374385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.574385 (E_RNA) where: Base-Base interactions energy: -567.848 where: short stacking energy: -227.850 Base-Backbone interact. energy: -1.428 local terms energy: -275.297982 where: bonds (distance) C4'-P energy: -54.086 bonds (distance) P-C4' energy: -43.661 flat angles C4'-P-C4' energy: -68.659 flat angles P-C4'-P energy: -40.230 tors. eta vs tors. theta energy: -68.662 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: 5, replica: 2 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -880.573215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.573215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.773215 (E_RNA) where: Base-Base interactions energy: -476.535 where: short stacking energy: -224.680 Base-Backbone interact. energy: -0.438 local terms energy: -266.799865 where: bonds (distance) C4'-P energy: -58.325 bonds (distance) P-C4' energy: -55.350 flat angles C4'-P-C4' energy: -57.443 flat angles P-C4'-P energy: -36.535 tors. eta vs tors. theta energy: -59.147 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: 6, replica: 6 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -862.930206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.930206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.130206 (E_RNA) where: Base-Base interactions energy: -481.069 where: short stacking energy: -197.331 Base-Backbone interact. energy: -2.983 local terms energy: -242.078745 where: bonds (distance) C4'-P energy: -46.079 bonds (distance) P-C4' energy: -54.135 flat angles C4'-P-C4' energy: -53.917 flat angles P-C4'-P energy: -36.886 tors. eta vs tors. theta energy: -51.062 Dist. restrs. and SS energy: -136.800 (S_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: 191 Temperature: 1.200000 Total energy: -858.308521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.308521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.308521 (E_RNA) where: Base-Base interactions energy: -462.214 where: short stacking energy: -211.871 Base-Backbone interact. energy: -1.805 local terms energy: -259.289515 where: bonds (distance) C4'-P energy: -57.471 bonds (distance) P-C4' energy: -54.501 flat angles C4'-P-C4' energy: -46.242 flat angles P-C4'-P energy: -34.621 tors. eta vs tors. theta energy: -66.455 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: 8, replica: 3 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -767.718106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.718106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.518106 (E_RNA) where: Base-Base interactions energy: -408.258 where: short stacking energy: -178.607 Base-Backbone interact. energy: -1.197 local terms energy: -225.062673 where: bonds (distance) C4'-P energy: -40.434 bonds (distance) P-C4' energy: -46.687 flat angles C4'-P-C4' energy: -55.780 flat angles P-C4'-P energy: -36.067 tors. eta vs tors. theta energy: -46.094 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: 9, replica: 5 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -760.966358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.966358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.966358 (E_RNA) where: Base-Base interactions energy: -412.262 where: short stacking energy: -173.478 Base-Backbone interact. energy: -0.048 local terms energy: -213.656641 where: bonds (distance) C4'-P energy: -51.205 bonds (distance) P-C4' energy: -46.633 flat angles C4'-P-C4' energy: -46.536 flat angles P-C4'-P energy: -34.426 tors. eta vs tors. theta energy: -34.857 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: 10 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -745.872780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.872780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.872780 (E_RNA) where: Base-Base interactions energy: -414.325 where: short stacking energy: -181.457 Base-Backbone interact. energy: 1.503 local terms energy: -198.050369 where: bonds (distance) C4'-P energy: -39.976 bonds (distance) P-C4' energy: -39.618 flat angles C4'-P-C4' energy: -47.713 flat angles P-C4'-P energy: -23.343 tors. eta vs tors. theta energy: -47.401 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -1101.077196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.077196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.277196 (E_RNA) where: Base-Base interactions energy: -657.399 where: short stacking energy: -271.201 Base-Backbone interact. energy: -1.507 local terms energy: -305.370852 where: bonds (distance) C4'-P energy: -57.025 bonds (distance) P-C4' energy: -57.330 flat angles C4'-P-C4' energy: -61.565 flat angles P-C4'-P energy: -49.074 tors. eta vs tors. theta energy: -80.377 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -1067.470762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.470762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.470762 (E_RNA) where: Base-Base interactions energy: -645.915 where: short stacking energy: -251.755 Base-Backbone interact. energy: -0.873 local terms energy: -285.682751 where: bonds (distance) C4'-P energy: -52.721 bonds (distance) P-C4' energy: -49.429 flat angles C4'-P-C4' energy: -60.368 flat angles P-C4'-P energy: -44.953 tors. eta vs tors. theta energy: -78.212 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: 3, replica: 1 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -1018.242687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.242687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.442687 (E_RNA) where: Base-Base interactions energy: -592.231 where: short stacking energy: -254.965 Base-Backbone interact. energy: 0.126 local terms energy: -289.338375 where: bonds (distance) C4'-P energy: -53.821 bonds (distance) P-C4' energy: -55.758 flat angles C4'-P-C4' energy: -60.647 flat angles P-C4'-P energy: -36.492 tors. eta vs tors. theta energy: -82.619 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -977.582973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.582973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.382973 (E_RNA) where: Base-Base interactions energy: -567.106 where: short stacking energy: -251.271 Base-Backbone interact. energy: -0.982 local terms energy: -276.294510 where: bonds (distance) C4'-P energy: -59.071 bonds (distance) P-C4' energy: -52.426 flat angles C4'-P-C4' energy: -51.786 flat angles P-C4'-P energy: -35.401 tors. eta vs tors. theta energy: -77.610 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -903.725633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.725633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.925633 (E_RNA) where: Base-Base interactions energy: -519.636 where: short stacking energy: -222.389 Base-Backbone interact. energy: -1.539 local terms energy: -245.751245 where: bonds (distance) C4'-P energy: -50.399 bonds (distance) P-C4' energy: -54.891 flat angles C4'-P-C4' energy: -56.149 flat angles P-C4'-P energy: -29.459 tors. eta vs tors. theta energy: -54.853 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: 6, replica: 2 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -851.215215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.215215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.415215 (E_RNA) where: Base-Base interactions energy: -470.866 where: short stacking energy: -195.117 Base-Backbone interact. energy: -0.970 local terms energy: -242.579691 where: bonds (distance) C4'-P energy: -45.800 bonds (distance) P-C4' energy: -52.483 flat angles C4'-P-C4' energy: -51.932 flat angles P-C4'-P energy: -29.634 tors. eta vs tors. theta energy: -62.731 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: 7, replica: 8 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -862.612990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.612990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.812990 (E_RNA) where: Base-Base interactions energy: -465.736 where: short stacking energy: -213.445 Base-Backbone interact. energy: -0.232 local terms energy: -259.845181 where: bonds (distance) C4'-P energy: -54.167 bonds (distance) P-C4' energy: -53.143 flat angles C4'-P-C4' energy: -54.659 flat angles P-C4'-P energy: -38.374 tors. eta vs tors. theta energy: -59.502 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: 8, replica: 3 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -799.915494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.915494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.515494 (E_RNA) where: Base-Base interactions energy: -426.538 where: short stacking energy: -185.549 Base-Backbone interact. energy: -1.076 local terms energy: -240.901399 where: bonds (distance) C4'-P energy: -38.164 bonds (distance) P-C4' energy: -50.914 flat angles C4'-P-C4' energy: -63.591 flat angles P-C4'-P energy: -27.192 tors. eta vs tors. theta energy: -61.040 Dist. restrs. and SS energy: -131.400 (S_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: 192 Temperature: 1.300000 Total energy: -740.341727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.341727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.741727 (E_RNA) where: Base-Base interactions energy: -401.288 where: short stacking energy: -170.315 Base-Backbone interact. energy: -0.384 local terms energy: -209.069622 where: bonds (distance) C4'-P energy: -36.689 bonds (distance) P-C4' energy: -48.491 flat angles C4'-P-C4' energy: -43.406 flat angles P-C4'-P energy: -33.187 tors. eta vs tors. theta energy: -47.298 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -737.660566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.660566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.060566 (E_RNA) where: Base-Base interactions energy: -389.547 where: short stacking energy: -165.221 Base-Backbone interact. energy: -2.568 local terms energy: -215.945235 where: bonds (distance) C4'-P energy: -50.837 bonds (distance) P-C4' energy: -40.375 flat angles C4'-P-C4' energy: -50.063 flat angles P-C4'-P energy: -22.973 tors. eta vs tors. theta energy: -51.697 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -1098.482889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.482889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.282889 (E_RNA) where: Base-Base interactions energy: -672.293 where: short stacking energy: -272.027 Base-Backbone interact. energy: -0.441 local terms energy: -292.549116 where: bonds (distance) C4'-P energy: -64.429 bonds (distance) P-C4' energy: -50.371 flat angles C4'-P-C4' energy: -67.277 flat angles P-C4'-P energy: -30.371 tors. eta vs tors. theta energy: -80.102 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: 2, replica: 9 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -1088.179089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.179089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.379089 (E_RNA) where: Base-Base interactions energy: -654.775 where: short stacking energy: -258.979 Base-Backbone interact. energy: -0.909 local terms energy: -295.694744 where: bonds (distance) C4'-P energy: -52.099 bonds (distance) P-C4' energy: -58.504 flat angles C4'-P-C4' energy: -61.604 flat angles P-C4'-P energy: -43.734 tors. eta vs tors. theta energy: -79.753 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: 3, replica: 1 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -1005.055528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.055528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.855528 (E_RNA) where: Base-Base interactions energy: -600.934 where: short stacking energy: -254.559 Base-Backbone interact. energy: -1.141 local terms energy: -269.780602 where: bonds (distance) C4'-P energy: -48.581 bonds (distance) P-C4' energy: -57.488 flat angles C4'-P-C4' energy: -51.017 flat angles P-C4'-P energy: -35.809 tors. eta vs tors. theta energy: -76.886 Dist. restrs. and SS energy: -133.200 (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: 193 Temperature: 1.050000 Total energy: -984.281590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.281590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.481590 (E_RNA) where: Base-Base interactions energy: -569.732 where: short stacking energy: -231.669 Base-Backbone interact. energy: -1.221 local terms energy: -276.528679 where: bonds (distance) C4'-P energy: -61.159 bonds (distance) P-C4' energy: -48.657 flat angles C4'-P-C4' energy: -51.897 flat angles P-C4'-P energy: -35.737 tors. eta vs tors. theta energy: -79.078 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: 6 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -919.987996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.987996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.187996 (E_RNA) where: Base-Base interactions energy: -512.361 where: short stacking energy: -207.843 Base-Backbone interact. energy: -0.920 local terms energy: -269.906800 where: bonds (distance) C4'-P energy: -44.784 bonds (distance) P-C4' energy: -53.222 flat angles C4'-P-C4' energy: -60.996 flat angles P-C4'-P energy: -48.842 tors. eta vs tors. theta energy: -62.063 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: 6, replica: 2 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -834.831323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.831323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.831323 (E_RNA) where: Base-Base interactions energy: -449.769 where: short stacking energy: -191.269 Base-Backbone interact. energy: -0.207 local terms energy: -249.855917 where: bonds (distance) C4'-P energy: -50.435 bonds (distance) P-C4' energy: -56.210 flat angles C4'-P-C4' energy: -60.925 flat angles P-C4'-P energy: -38.808 tors. eta vs tors. theta energy: -43.478 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: 7, replica: 8 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -845.755418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.755418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.755418 (E_RNA) where: Base-Base interactions energy: -475.494 where: short stacking energy: -210.036 Base-Backbone interact. energy: -1.375 local terms energy: -233.886439 where: bonds (distance) C4'-P energy: -52.558 bonds (distance) P-C4' energy: -41.816 flat angles C4'-P-C4' energy: -45.553 flat angles P-C4'-P energy: -36.170 tors. eta vs tors. theta energy: -57.790 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -782.053772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.053772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.253772 (E_RNA) where: Base-Base interactions energy: -411.955 where: short stacking energy: -176.111 Base-Backbone interact. energy: -1.697 local terms energy: -231.601972 where: bonds (distance) C4'-P energy: -39.762 bonds (distance) P-C4' energy: -54.970 flat angles C4'-P-C4' energy: -50.568 flat angles P-C4'-P energy: -32.844 tors. eta vs tors. theta energy: -53.458 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: 9, replica: 10 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -756.479622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.479622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.479622 (E_RNA) where: Base-Base interactions energy: -404.039 where: short stacking energy: -167.720 Base-Backbone interact. energy: -2.221 local terms energy: -215.219167 where: bonds (distance) C4'-P energy: -47.589 bonds (distance) P-C4' energy: -51.015 flat angles C4'-P-C4' energy: -47.623 flat angles P-C4'-P energy: -27.157 tors. eta vs tors. theta energy: -41.835 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: 10, replica: 5 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -776.843753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.843753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.443753 (E_RNA) where: Base-Base interactions energy: -433.319 where: short stacking energy: -185.409 Base-Backbone interact. energy: -0.556 local terms energy: -211.568465 where: bonds (distance) C4'-P energy: -47.032 bonds (distance) P-C4' energy: -36.616 flat angles C4'-P-C4' energy: -55.028 flat angles P-C4'-P energy: -23.960 tors. eta vs tors. theta energy: -48.932 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -1099.512451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.512451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.712451 (E_RNA) where: Base-Base interactions energy: -662.085 where: short stacking energy: -281.429 Base-Backbone interact. energy: -1.110 local terms energy: -299.518194 where: bonds (distance) C4'-P energy: -57.701 bonds (distance) P-C4' energy: -59.742 flat angles C4'-P-C4' energy: -66.357 flat angles P-C4'-P energy: -37.985 tors. eta vs tors. theta energy: -77.733 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -1080.221868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.221868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.421868 (E_RNA) where: Base-Base interactions energy: -641.903 where: short stacking energy: -261.303 Base-Backbone interact. energy: -0.324 local terms energy: -301.195245 where: bonds (distance) C4'-P energy: -56.950 bonds (distance) P-C4' energy: -59.760 flat angles C4'-P-C4' energy: -67.285 flat angles P-C4'-P energy: -37.320 tors. eta vs tors. theta energy: -79.881 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: 3, replica: 7 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -1012.701297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.701297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.901297 (E_RNA) where: Base-Base interactions energy: -580.572 where: short stacking energy: -251.482 Base-Backbone interact. energy: -1.039 local terms energy: -294.290212 where: bonds (distance) C4'-P energy: -65.145 bonds (distance) P-C4' energy: -42.072 flat angles C4'-P-C4' energy: -65.510 flat angles P-C4'-P energy: -43.406 tors. eta vs tors. theta energy: -78.156 Dist. restrs. and SS energy: -136.800 (S_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: 194 Temperature: 1.050000 Total energy: -985.380964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.380964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.780964 (E_RNA) where: Base-Base interactions energy: -581.156 where: short stacking energy: -243.837 Base-Backbone interact. energy: -0.750 local terms energy: -273.875780 where: bonds (distance) C4'-P energy: -49.868 bonds (distance) P-C4' energy: -43.457 flat angles C4'-P-C4' energy: -66.518 flat angles P-C4'-P energy: -42.517 tors. eta vs tors. theta energy: -71.516 Dist. restrs. and SS energy: -129.600 (S_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: -904.757244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.757244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.957244 (E_RNA) where: Base-Base interactions energy: -498.921 where: short stacking energy: -216.849 Base-Backbone interact. energy: 1.989 local terms energy: -271.025106 where: bonds (distance) C4'-P energy: -53.178 bonds (distance) P-C4' energy: -56.710 flat angles C4'-P-C4' energy: -48.755 flat angles P-C4'-P energy: -48.814 tors. eta vs tors. theta energy: -63.569 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: 6, replica: 2 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -844.949753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.949753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.149753 (E_RNA) where: Base-Base interactions energy: -458.625 where: short stacking energy: -208.579 Base-Backbone interact. energy: 0.813 local terms energy: -250.338399 where: bonds (distance) C4'-P energy: -48.157 bonds (distance) P-C4' energy: -57.763 flat angles C4'-P-C4' energy: -59.768 flat angles P-C4'-P energy: -26.886 tors. eta vs tors. theta energy: -57.764 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: 7, replica: 8 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -837.345314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.345314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.345314 (E_RNA) where: Base-Base interactions energy: -462.112 where: short stacking energy: -204.924 Base-Backbone interact. energy: 1.563 local terms energy: -241.796355 where: bonds (distance) C4'-P energy: -50.159 bonds (distance) P-C4' energy: -46.820 flat angles C4'-P-C4' energy: -53.069 flat angles P-C4'-P energy: -34.575 tors. eta vs tors. theta energy: -57.173 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: 3 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -788.505772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.505772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.705772 (E_RNA) where: Base-Base interactions energy: -412.358 where: short stacking energy: -173.764 Base-Backbone interact. energy: -1.280 local terms energy: -238.068057 where: bonds (distance) C4'-P energy: -37.789 bonds (distance) P-C4' energy: -60.963 flat angles C4'-P-C4' energy: -60.493 flat angles P-C4'-P energy: -35.614 tors. eta vs tors. theta energy: -43.210 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -781.849504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.849504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.249504 (E_RNA) where: Base-Base interactions energy: -429.628 where: short stacking energy: -179.924 Base-Backbone interact. energy: -0.372 local terms energy: -222.250439 where: bonds (distance) C4'-P energy: -45.907 bonds (distance) P-C4' energy: -46.254 flat angles C4'-P-C4' energy: -49.872 flat angles P-C4'-P energy: -36.009 tors. eta vs tors. theta energy: -44.208 Dist. restrs. and SS energy: -129.600 (S_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: 194 Temperature: 1.350000 Total energy: -760.241233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.241233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.241233 (E_RNA) where: Base-Base interactions energy: -399.023 where: short stacking energy: -169.867 Base-Backbone interact. energy: -0.273 local terms energy: -225.945165 where: bonds (distance) C4'-P energy: -39.137 bonds (distance) P-C4' energy: -44.597 flat angles C4'-P-C4' energy: -58.555 flat angles P-C4'-P energy: -33.217 tors. eta vs tors. theta energy: -50.439 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -1079.179516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.179516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.979516 (E_RNA) where: Base-Base interactions energy: -643.486 where: short stacking energy: -258.623 Base-Backbone interact. energy: -0.920 local terms energy: -301.573318 where: bonds (distance) C4'-P energy: -58.095 bonds (distance) P-C4' energy: -66.061 flat angles C4'-P-C4' energy: -55.750 flat angles P-C4'-P energy: -43.100 tors. eta vs tors. theta energy: -78.567 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: 2, replica: 9 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -1085.289145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.289145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.489145 (E_RNA) where: Base-Base interactions energy: -650.034 where: short stacking energy: -266.701 Base-Backbone interact. energy: 1.977 local terms energy: -300.432563 where: bonds (distance) C4'-P energy: -52.835 bonds (distance) P-C4' energy: -66.276 flat angles C4'-P-C4' energy: -59.746 flat angles P-C4'-P energy: -39.815 tors. eta vs tors. theta energy: -81.761 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: 195 Temperature: 1.000000 Total energy: -1018.789869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.789869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.789869 (E_RNA) where: Base-Base interactions energy: -594.274 where: short stacking energy: -240.540 Base-Backbone interact. energy: -1.319 local terms energy: -288.197203 where: bonds (distance) C4'-P energy: -44.480 bonds (distance) P-C4' energy: -65.350 flat angles C4'-P-C4' energy: -63.294 flat angles P-C4'-P energy: -36.736 tors. eta vs tors. theta energy: -78.337 Dist. restrs. and SS energy: -135.000 (S_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: 195 Temperature: 1.050000 Total energy: -997.317955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.317955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.317955 (E_RNA) where: Base-Base interactions energy: -590.708 where: short stacking energy: -238.693 Base-Backbone interact. energy: -0.323 local terms energy: -271.287509 where: bonds (distance) C4'-P energy: -44.594 bonds (distance) P-C4' energy: -57.464 flat angles C4'-P-C4' energy: -57.513 flat angles P-C4'-P energy: -43.523 tors. eta vs tors. theta energy: -68.194 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: 5, replica: 6 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -918.380039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.380039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.780039 (E_RNA) where: Base-Base interactions energy: -518.025 where: short stacking energy: -216.487 Base-Backbone interact. energy: -0.976 local terms energy: -269.778085 where: bonds (distance) C4'-P energy: -58.480 bonds (distance) P-C4' energy: -55.396 flat angles C4'-P-C4' energy: -63.579 flat angles P-C4'-P energy: -26.284 tors. eta vs tors. theta energy: -66.039 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: 6, replica: 2 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -838.829191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.829191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.029191 (E_RNA) where: Base-Base interactions energy: -455.165 where: short stacking energy: -181.683 Base-Backbone interact. energy: -2.550 local terms energy: -244.313841 where: bonds (distance) C4'-P energy: -48.118 bonds (distance) P-C4' energy: -58.812 flat angles C4'-P-C4' energy: -49.278 flat angles P-C4'-P energy: -31.079 tors. eta vs tors. theta energy: -57.026 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -836.076228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.076228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.876228 (E_RNA) where: Base-Base interactions energy: -472.861 where: short stacking energy: -217.229 Base-Backbone interact. energy: -1.794 local terms energy: -228.221575 where: bonds (distance) C4'-P energy: -44.582 bonds (distance) P-C4' energy: -35.135 flat angles C4'-P-C4' energy: -53.285 flat angles P-C4'-P energy: -33.378 tors. eta vs tors. theta energy: -61.841 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: 8, replica: 5 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -784.110965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.110965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.310965 (E_RNA) where: Base-Base interactions energy: -429.709 where: short stacking energy: -191.136 Base-Backbone interact. energy: -1.164 local terms energy: -225.437610 where: bonds (distance) C4'-P energy: -29.304 bonds (distance) P-C4' energy: -55.148 flat angles C4'-P-C4' energy: -60.300 flat angles P-C4'-P energy: -32.886 tors. eta vs tors. theta energy: -47.799 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: 195 Temperature: 1.300000 Total energy: -780.369348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.369348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.369348 (E_RNA) where: Base-Base interactions energy: -410.623 where: short stacking energy: -166.741 Base-Backbone interact. energy: -1.419 local terms energy: -233.327994 where: bonds (distance) C4'-P energy: -50.793 bonds (distance) P-C4' energy: -42.806 flat angles C4'-P-C4' energy: -48.356 flat angles P-C4'-P energy: -37.532 tors. eta vs tors. theta energy: -53.841 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: 10, replica: 10 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -746.133314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.133314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.933314 (E_RNA) where: Base-Base interactions energy: -390.706 where: short stacking energy: -168.899 Base-Backbone interact. energy: 4.380 local terms energy: -226.607264 where: bonds (distance) C4'-P energy: -51.736 bonds (distance) P-C4' energy: -53.102 flat angles C4'-P-C4' energy: -46.058 flat angles P-C4'-P energy: -32.728 tors. eta vs tors. theta energy: -42.982 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: 1, replica: 9 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -1093.056153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.056153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.256153 (E_RNA) where: Base-Base interactions energy: -658.244 where: short stacking energy: -272.790 Base-Backbone interact. energy: -0.341 local terms energy: -297.671398 where: bonds (distance) C4'-P energy: -54.420 bonds (distance) P-C4' energy: -56.403 flat angles C4'-P-C4' energy: -58.224 flat angles P-C4'-P energy: -47.909 tors. eta vs tors. theta energy: -80.716 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: 4 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -1077.538336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.538336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.538336 (E_RNA) where: Base-Base interactions energy: -647.949 where: short stacking energy: -270.772 Base-Backbone interact. energy: 1.236 local terms energy: -295.825546 where: bonds (distance) C4'-P energy: -52.207 bonds (distance) P-C4' energy: -56.357 flat angles C4'-P-C4' energy: -64.995 flat angles P-C4'-P energy: -44.472 tors. eta vs tors. theta energy: -77.794 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: 3, replica: 7 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -1003.941483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.941483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.941483 (E_RNA) where: Base-Base interactions energy: -578.796 where: short stacking energy: -240.138 Base-Backbone interact. energy: -1.022 local terms energy: -289.123781 where: bonds (distance) C4'-P energy: -47.834 bonds (distance) P-C4' energy: -58.671 flat angles C4'-P-C4' energy: -63.339 flat angles P-C4'-P energy: -36.878 tors. eta vs tors. theta energy: -82.403 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: 1 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -984.064625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.064625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.064625 (E_RNA) where: Base-Base interactions energy: -569.160 where: short stacking energy: -233.457 Base-Backbone interact. energy: 1.601 local terms energy: -281.505282 where: bonds (distance) C4'-P energy: -48.921 bonds (distance) P-C4' energy: -59.259 flat angles C4'-P-C4' energy: -62.149 flat angles P-C4'-P energy: -39.880 tors. eta vs tors. theta energy: -71.296 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: 5, replica: 2 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -845.405278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.405278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.405278 (E_RNA) where: Base-Base interactions energy: -461.906 where: short stacking energy: -201.598 Base-Backbone interact. energy: -1.085 local terms energy: -247.413965 where: bonds (distance) C4'-P energy: -49.600 bonds (distance) P-C4' energy: -52.389 flat angles C4'-P-C4' energy: -54.668 flat angles P-C4'-P energy: -35.190 tors. eta vs tors. theta energy: -55.569 Dist. restrs. and SS energy: -135.000 (S_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: -908.832373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.832373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.432373 (E_RNA) where: Base-Base interactions energy: -518.662 where: short stacking energy: -224.925 Base-Backbone interact. energy: -0.540 local terms energy: -258.231185 where: bonds (distance) C4'-P energy: -41.260 bonds (distance) P-C4' energy: -50.854 flat angles C4'-P-C4' energy: -58.267 flat angles P-C4'-P energy: -44.187 tors. eta vs tors. theta energy: -63.663 Dist. restrs. and SS energy: -131.400 (S_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: 196 Temperature: 1.200000 Total energy: -837.060077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.060077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.060077 (E_RNA) where: Base-Base interactions energy: -447.226 where: short stacking energy: -204.314 Base-Backbone interact. energy: -2.016 local terms energy: -252.818318 where: bonds (distance) C4'-P energy: -55.218 bonds (distance) P-C4' energy: -58.368 flat angles C4'-P-C4' energy: -50.095 flat angles P-C4'-P energy: -35.631 tors. eta vs tors. theta energy: -53.507 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: 8, replica: 5 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -787.268374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.268374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.868374 (E_RNA) where: Base-Base interactions energy: -431.888 where: short stacking energy: -183.023 Base-Backbone interact. energy: -0.305 local terms energy: -223.675026 where: bonds (distance) C4'-P energy: -39.668 bonds (distance) P-C4' energy: -52.233 flat angles C4'-P-C4' energy: -45.539 flat angles P-C4'-P energy: -31.235 tors. eta vs tors. theta energy: -55.000 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. 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: -766.335922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.335922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.735922 (E_RNA) where: Base-Base interactions energy: -433.542 where: short stacking energy: -191.324 Base-Backbone interact. energy: 1.234 local terms energy: -204.427715 where: bonds (distance) C4'-P energy: -42.771 bonds (distance) P-C4' energy: -37.953 flat angles C4'-P-C4' energy: -41.052 flat angles P-C4'-P energy: -27.788 tors. eta vs tors. theta energy: -54.863 Dist. restrs. and SS energy: -129.600 (S_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: 196 Temperature: 1.350000 Total energy: -750.788469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.788469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.788469 (E_RNA) where: Base-Base interactions energy: -404.773 where: short stacking energy: -168.746 Base-Backbone interact. energy: -0.465 local terms energy: -210.549919 where: bonds (distance) C4'-P energy: -46.633 bonds (distance) P-C4' energy: -48.021 flat angles C4'-P-C4' energy: -42.332 flat angles P-C4'-P energy: -29.955 tors. eta vs tors. theta energy: -43.609 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: 1, replica: 9 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -1093.974492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.974492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.774492 (E_RNA) where: Base-Base interactions energy: -673.868 where: short stacking energy: -279.599 Base-Backbone interact. energy: 0.842 local terms energy: -287.748075 where: bonds (distance) C4'-P energy: -50.896 bonds (distance) P-C4' energy: -51.039 flat angles C4'-P-C4' energy: -62.676 flat angles P-C4'-P energy: -42.219 tors. eta vs tors. theta energy: -80.918 Dist. restrs. and SS energy: -133.200 (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: 197 Temperature: 0.950000 Total energy: -1065.337137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.337137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.337137 (E_RNA) where: Base-Base interactions energy: -654.326 where: short stacking energy: -254.471 Base-Backbone interact. energy: -1.239 local terms energy: -274.772488 where: bonds (distance) C4'-P energy: -50.150 bonds (distance) P-C4' energy: -58.260 flat angles C4'-P-C4' energy: -57.340 flat angles P-C4'-P energy: -37.878 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: 3, replica: 7 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -997.821258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.821258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.621258 (E_RNA) where: Base-Base interactions energy: -577.336 where: short stacking energy: -252.717 Base-Backbone interact. energy: -0.342 local terms energy: -286.943317 where: bonds (distance) C4'-P energy: -57.185 bonds (distance) P-C4' energy: -57.119 flat angles C4'-P-C4' energy: -66.402 flat angles P-C4'-P energy: -32.095 tors. eta vs tors. theta energy: -74.142 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: 4, replica: 1 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -974.822573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.822573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.822573 (E_RNA) where: Base-Base interactions energy: -576.234 where: short stacking energy: -233.539 Base-Backbone interact. energy: -0.942 local terms energy: -262.646898 where: bonds (distance) C4'-P energy: -58.553 bonds (distance) P-C4' energy: -56.135 flat angles C4'-P-C4' energy: -50.723 flat angles P-C4'-P energy: -31.148 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: 5, replica: 2 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -876.974398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.974398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.974398 (E_RNA) where: Base-Base interactions energy: -470.076 where: short stacking energy: -215.837 Base-Backbone interact. energy: -0.292 local terms energy: -271.606620 where: bonds (distance) C4'-P energy: -50.449 bonds (distance) P-C4' energy: -51.396 flat angles C4'-P-C4' energy: -70.075 flat angles P-C4'-P energy: -40.551 tors. eta vs tors. theta energy: -59.136 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: 6, replica: 6 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -870.574202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.574202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.574202 (E_RNA) where: Base-Base interactions energy: -471.448 where: short stacking energy: -203.368 Base-Backbone interact. energy: -0.883 local terms energy: -263.243161 where: bonds (distance) C4'-P energy: -52.537 bonds (distance) P-C4' energy: -49.136 flat angles C4'-P-C4' energy: -59.811 flat angles P-C4'-P energy: -36.011 tors. eta vs tors. theta energy: -65.749 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: 7, replica: 8 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -835.090221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.090221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.890221 (E_RNA) where: Base-Base interactions energy: -461.059 where: short stacking energy: -211.510 Base-Backbone interact. energy: -1.886 local terms energy: -238.945675 where: bonds (distance) C4'-P energy: -41.653 bonds (distance) P-C4' energy: -41.114 flat angles C4'-P-C4' energy: -61.941 flat angles P-C4'-P energy: -31.671 tors. eta vs tors. theta energy: -62.567 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: 8, replica: 5 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -764.159613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.159613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.359613 (E_RNA) where: Base-Base interactions energy: -412.308 where: short stacking energy: -187.563 Base-Backbone interact. energy: -0.987 local terms energy: -214.064750 where: bonds (distance) C4'-P energy: -40.403 bonds (distance) P-C4' energy: -46.348 flat angles C4'-P-C4' energy: -53.154 flat angles P-C4'-P energy: -22.769 tors. eta vs tors. theta energy: -51.391 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: 9, replica: 3 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -766.076263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.076263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.276263 (E_RNA) where: Base-Base interactions energy: -408.630 where: short stacking energy: -181.990 Base-Backbone interact. energy: -0.863 local terms energy: -219.783309 where: bonds (distance) C4'-P energy: -41.737 bonds (distance) P-C4' energy: -45.020 flat angles C4'-P-C4' energy: -41.962 flat angles P-C4'-P energy: -38.339 tors. eta vs tors. theta energy: -52.725 Dist. restrs. and SS energy: -136.800 (S_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: 197 Temperature: 1.350000 Total energy: -734.773996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.773996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.573996 (E_RNA) where: Base-Base interactions energy: -393.049 where: short stacking energy: -164.329 Base-Backbone interact. energy: -0.595 local terms energy: -207.929801 where: bonds (distance) C4'-P energy: -44.011 bonds (distance) P-C4' energy: -44.837 flat angles C4'-P-C4' energy: -43.484 flat angles P-C4'-P energy: -33.732 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: 9 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -1101.457316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.457316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.657316 (E_RNA) where: Base-Base interactions energy: -673.036 where: short stacking energy: -277.235 Base-Backbone interact. energy: 0.531 local terms energy: -292.152406 where: bonds (distance) C4'-P energy: -60.210 bonds (distance) P-C4' energy: -50.554 flat angles C4'-P-C4' energy: -66.044 flat angles P-C4'-P energy: -33.175 tors. eta vs tors. theta energy: -82.169 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: 2, replica: 4 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -1081.647566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.647566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.647566 (E_RNA) where: Base-Base interactions energy: -654.588 where: short stacking energy: -268.434 Base-Backbone interact. energy: -4.301 local terms energy: -287.758763 where: bonds (distance) C4'-P energy: -55.147 bonds (distance) P-C4' energy: -50.060 flat angles C4'-P-C4' energy: -62.325 flat angles P-C4'-P energy: -41.802 tors. eta vs tors. theta energy: -78.426 Dist. restrs. and SS energy: -135.000 (S_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: 198 Temperature: 1.000000 Total energy: -989.357218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.357218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.557218 (E_RNA) where: Base-Base interactions energy: -589.038 where: short stacking energy: -260.591 Base-Backbone interact. energy: -1.396 local terms energy: -262.123910 where: bonds (distance) C4'-P energy: -53.780 bonds (distance) P-C4' energy: -44.081 flat angles C4'-P-C4' energy: -55.304 flat angles P-C4'-P energy: -41.534 tors. eta vs tors. theta energy: -67.424 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: 4, replica: 7 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -981.536134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.536134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.336134 (E_RNA) where: Base-Base interactions energy: -575.549 where: short stacking energy: -253.425 Base-Backbone interact. energy: -2.629 local terms energy: -270.158229 where: bonds (distance) C4'-P energy: -51.888 bonds (distance) P-C4' energy: -53.848 flat angles C4'-P-C4' energy: -53.896 flat angles P-C4'-P energy: -35.873 tors. eta vs tors. theta energy: -74.654 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: 5, replica: 6 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -897.361174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.361174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.161174 (E_RNA) where: Base-Base interactions energy: -500.703 where: short stacking energy: -219.693 Base-Backbone interact. energy: -1.325 local terms energy: -262.132425 where: bonds (distance) C4'-P energy: -54.266 bonds (distance) P-C4' energy: -46.507 flat angles C4'-P-C4' energy: -58.939 flat angles P-C4'-P energy: -36.888 tors. eta vs tors. theta energy: -65.533 Dist. restrs. and SS energy: -133.200 (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: 198 Temperature: 1.150000 Total energy: -861.907647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.907647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.107647 (E_RNA) where: Base-Base interactions energy: -468.163 where: short stacking energy: -215.056 Base-Backbone interact. energy: -0.988 local terms energy: -255.957020 where: bonds (distance) C4'-P energy: -54.050 bonds (distance) P-C4' energy: -48.410 flat angles C4'-P-C4' energy: -59.906 flat angles P-C4'-P energy: -30.917 tors. eta vs tors. theta energy: -62.675 Dist. restrs. and SS energy: -136.800 (S_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: 198 Temperature: 1.200000 Total energy: -844.782322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.782322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.582322 (E_RNA) where: Base-Base interactions energy: -472.684 where: short stacking energy: -203.120 Base-Backbone interact. energy: -0.280 local terms energy: -238.617595 where: bonds (distance) C4'-P energy: -45.064 bonds (distance) P-C4' energy: -46.378 flat angles C4'-P-C4' energy: -57.090 flat angles P-C4'-P energy: -36.498 tors. eta vs tors. theta energy: -53.589 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: 8, replica: 5 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -786.411797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.411797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.411797 (E_RNA) where: Base-Base interactions energy: -424.032 where: short stacking energy: -177.911 Base-Backbone interact. energy: -1.338 local terms energy: -226.041877 where: bonds (distance) C4'-P energy: -46.654 bonds (distance) P-C4' energy: -47.440 flat angles C4'-P-C4' energy: -47.304 flat angles P-C4'-P energy: -33.375 tors. eta vs tors. theta energy: -51.268 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: 9, replica: 3 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -762.605961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.605961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.805961 (E_RNA) where: Base-Base interactions energy: -411.242 where: short stacking energy: -173.461 Base-Backbone interact. energy: -2.454 local terms energy: -212.109100 where: bonds (distance) C4'-P energy: -48.197 bonds (distance) P-C4' energy: -51.420 flat angles C4'-P-C4' energy: -39.005 flat angles P-C4'-P energy: -30.122 tors. eta vs tors. theta energy: -43.365 Dist. restrs. and SS energy: -136.800 (S_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: 198 Temperature: 1.350000 Total energy: -763.789587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.789587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.189587 (E_RNA) where: Base-Base interactions energy: -424.992 where: short stacking energy: -176.612 Base-Backbone interact. energy: -0.667 local terms energy: -208.531373 where: bonds (distance) C4'-P energy: -43.997 bonds (distance) P-C4' energy: -41.954 flat angles C4'-P-C4' energy: -45.912 flat angles P-C4'-P energy: -29.608 tors. eta vs tors. theta energy: -47.060 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -1110.326084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.326084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.526084 (E_RNA) where: Base-Base interactions energy: -669.831 where: short stacking energy: -268.078 Base-Backbone interact. energy: -0.551 local terms energy: -303.144215 where: bonds (distance) C4'-P energy: -58.722 bonds (distance) P-C4' energy: -63.369 flat angles C4'-P-C4' energy: -63.016 flat angles P-C4'-P energy: -36.006 tors. eta vs tors. theta energy: -82.030 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -1077.088954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.088954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.288954 (E_RNA) where: Base-Base interactions energy: -645.162 where: short stacking energy: -257.648 Base-Backbone interact. energy: -1.141 local terms energy: -293.986207 where: bonds (distance) C4'-P energy: -50.784 bonds (distance) P-C4' energy: -59.160 flat angles C4'-P-C4' energy: -64.754 flat angles P-C4'-P energy: -40.354 tors. eta vs tors. theta energy: -78.935 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: 3, replica: 1 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -996.617273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.617273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.817273 (E_RNA) where: Base-Base interactions energy: -582.198 where: short stacking energy: -242.738 Base-Backbone interact. energy: -1.369 local terms energy: -276.250210 where: bonds (distance) C4'-P energy: -52.613 bonds (distance) P-C4' energy: -53.978 flat angles C4'-P-C4' energy: -54.916 flat angles P-C4'-P energy: -45.049 tors. eta vs tors. theta energy: -69.694 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: 4, replica: 7 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -1000.644071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.644071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.844071 (E_RNA) where: Base-Base interactions energy: -571.096 where: short stacking energy: -246.564 Base-Backbone interact. energy: -1.981 local terms energy: -290.766860 where: bonds (distance) C4'-P energy: -55.410 bonds (distance) P-C4' energy: -56.219 flat angles C4'-P-C4' energy: -56.865 flat angles P-C4'-P energy: -50.080 tors. eta vs tors. theta energy: -72.192 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: 5, replica: 6 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -870.963296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.963296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.363296 (E_RNA) where: Base-Base interactions energy: -506.844 where: short stacking energy: -222.752 Base-Backbone interact. energy: 1.043 local terms energy: -235.562813 where: bonds (distance) C4'-P energy: -50.971 bonds (distance) P-C4' energy: -43.055 flat angles C4'-P-C4' energy: -54.623 flat angles P-C4'-P energy: -30.308 tors. eta vs tors. theta energy: -56.606 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: 6, replica: 2 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -826.578205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.578205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.578205 (E_RNA) where: Base-Base interactions energy: -439.921 where: short stacking energy: -186.095 Base-Backbone interact. energy: -0.131 local terms energy: -251.525772 where: bonds (distance) C4'-P energy: -54.277 bonds (distance) P-C4' energy: -52.075 flat angles C4'-P-C4' energy: -59.189 flat angles P-C4'-P energy: -33.049 tors. eta vs tors. theta energy: -52.935 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: 7, replica: 8 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -837.977288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.977288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.177288 (E_RNA) where: Base-Base interactions energy: -479.211 where: short stacking energy: -208.682 Base-Backbone interact. energy: -2.234 local terms energy: -219.732551 where: bonds (distance) C4'-P energy: -42.609 bonds (distance) P-C4' energy: -39.474 flat angles C4'-P-C4' energy: -52.666 flat angles P-C4'-P energy: -30.934 tors. eta vs tors. theta energy: -54.050 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: 8, replica: 3 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -762.649312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.649312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.449312 (E_RNA) where: Base-Base interactions energy: -404.571 where: short stacking energy: -173.532 Base-Backbone interact. energy: -2.710 local terms energy: -222.168872 where: bonds (distance) C4'-P energy: -57.151 bonds (distance) P-C4' energy: -30.692 flat angles C4'-P-C4' energy: -49.727 flat angles P-C4'-P energy: -40.349 tors. eta vs tors. theta energy: -44.250 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -772.999445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.999445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.999445 (E_RNA) where: Base-Base interactions energy: -432.114 where: short stacking energy: -177.690 Base-Backbone interact. energy: -1.719 local terms energy: -204.166083 where: bonds (distance) C4'-P energy: -46.789 bonds (distance) P-C4' energy: -47.330 flat angles C4'-P-C4' energy: -45.708 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -41.911 Dist. restrs. and SS energy: -135.000 (S_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: 199 Temperature: 1.350000 Total energy: -756.182813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.182813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.982813 (E_RNA) where: Base-Base interactions energy: -426.237 where: short stacking energy: -181.133 Base-Backbone interact. energy: 2.520 local terms energy: -199.266504 where: bonds (distance) C4'-P energy: -42.317 bonds (distance) P-C4' energy: -39.078 flat angles C4'-P-C4' energy: -54.912 flat angles P-C4'-P energy: -24.670 tors. eta vs tors. theta energy: -38.289 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: 1, replica: 9 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -1090.295614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.295614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.495614 (E_RNA) where: Base-Base interactions energy: -647.254 where: short stacking energy: -268.526 Base-Backbone interact. energy: 2.006 local terms energy: -308.247474 where: bonds (distance) C4'-P energy: -62.676 bonds (distance) P-C4' energy: -59.180 flat angles C4'-P-C4' energy: -64.624 flat angles P-C4'-P energy: -41.295 tors. eta vs tors. theta energy: -80.473 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -1075.791598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.791598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.991598 (E_RNA) where: Base-Base interactions energy: -645.498 where: short stacking energy: -257.852 Base-Backbone interact. energy: -1.741 local terms energy: -291.752275 where: bonds (distance) C4'-P energy: -66.518 bonds (distance) P-C4' energy: -49.805 flat angles C4'-P-C4' energy: -61.963 flat angles P-C4'-P energy: -35.547 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: 200 Temperature: 1.000000 Total energy: -1018.143914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.143914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.343914 (E_RNA) where: Base-Base interactions energy: -595.346 where: short stacking energy: -240.560 Base-Backbone interact. energy: -1.211 local terms energy: -284.786945 where: bonds (distance) C4'-P energy: -55.081 bonds (distance) P-C4' energy: -54.158 flat angles C4'-P-C4' energy: -56.265 flat angles P-C4'-P energy: -41.577 tors. eta vs tors. theta energy: -77.705 Dist. restrs. and SS energy: -136.800 (S_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: 200 Temperature: 1.050000 Total energy: -988.041414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.041414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.241414 (E_RNA) where: Base-Base interactions energy: -571.684 where: short stacking energy: -245.778 Base-Backbone interact. energy: -0.549 local terms energy: -279.007908 where: bonds (distance) C4'-P energy: -50.142 bonds (distance) P-C4' energy: -52.451 flat angles C4'-P-C4' energy: -57.526 flat angles P-C4'-P energy: -47.074 tors. eta vs tors. theta energy: -71.815 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: 2 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -843.757872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.757872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.557872 (E_RNA) where: Base-Base interactions energy: -472.382 where: short stacking energy: -220.432 Base-Backbone interact. energy: -1.342 local terms energy: -236.834646 where: bonds (distance) C4'-P energy: -44.029 bonds (distance) P-C4' energy: -42.732 flat angles C4'-P-C4' energy: -57.621 flat angles P-C4'-P energy: -39.694 tors. eta vs tors. theta energy: -52.759 Dist. restrs. and SS energy: -133.200 (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: 200 Temperature: 1.150000 Total energy: -861.995364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.995364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.395364 (E_RNA) where: Base-Base interactions energy: -473.770 where: short stacking energy: -211.566 Base-Backbone interact. energy: -0.595 local terms energy: -258.030637 where: bonds (distance) C4'-P energy: -54.080 bonds (distance) P-C4' energy: -44.958 flat angles C4'-P-C4' energy: -59.280 flat angles P-C4'-P energy: -40.510 tors. eta vs tors. theta energy: -59.203 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: 8 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -843.077732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.077732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.277732 (E_RNA) where: Base-Base interactions energy: -470.310 where: short stacking energy: -208.685 Base-Backbone interact. energy: -1.688 local terms energy: -234.279271 where: bonds (distance) C4'-P energy: -47.239 bonds (distance) P-C4' energy: -40.507 flat angles C4'-P-C4' energy: -48.374 flat angles P-C4'-P energy: -30.777 tors. eta vs tors. theta energy: -67.382 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: 8, replica: 3 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -772.647950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.647950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.647950 (E_RNA) where: Base-Base interactions energy: -408.426 where: short stacking energy: -181.639 Base-Backbone interact. energy: -0.561 local terms energy: -228.661288 where: bonds (distance) C4'-P energy: -41.878 bonds (distance) P-C4' energy: -51.282 flat angles C4'-P-C4' energy: -50.930 flat angles P-C4'-P energy: -31.971 tors. eta vs tors. theta energy: -52.601 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: 9, replica: 5 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -747.358048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.358048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.358048 (E_RNA) where: Base-Base interactions energy: -406.754 where: short stacking energy: -172.772 Base-Backbone interact. energy: 1.609 local terms energy: -207.213457 where: bonds (distance) C4'-P energy: -52.844 bonds (distance) P-C4' energy: -46.112 flat angles C4'-P-C4' energy: -43.920 flat angles P-C4'-P energy: -26.849 tors. eta vs tors. theta energy: -37.489 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: 10, replica: 10 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -753.324999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.324999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.724999 (E_RNA) where: Base-Base interactions energy: -411.988 where: short stacking energy: -172.952 Base-Backbone interact. energy: -1.080 local terms energy: -210.657466 where: bonds (distance) C4'-P energy: -58.606 bonds (distance) P-C4' energy: -47.400 flat angles C4'-P-C4' energy: -44.548 flat angles P-C4'-P energy: -13.157 tors. eta vs tors. theta energy: -46.947 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -1082.696593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.696593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.896593 (E_RNA) where: Base-Base interactions energy: -648.573 where: short stacking energy: -262.250 Base-Backbone interact. energy: -0.389 local terms energy: -296.934494 where: bonds (distance) C4'-P energy: -53.120 bonds (distance) P-C4' energy: -61.415 flat angles C4'-P-C4' energy: -59.233 flat angles P-C4'-P energy: -42.739 tors. eta vs tors. theta energy: -80.427 Dist. restrs. and SS energy: -136.800 (S_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: 201 Temperature: 0.950000 Total energy: -1028.397176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.397176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.397176 (E_RNA) where: Base-Base interactions energy: -610.849 where: short stacking energy: -256.794 Base-Backbone interact. energy: 0.454 local terms energy: -283.002077 where: bonds (distance) C4'-P energy: -54.431 bonds (distance) P-C4' energy: -43.677 flat angles C4'-P-C4' energy: -62.868 flat angles P-C4'-P energy: -41.309 tors. eta vs tors. theta energy: -80.718 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: 3, replica: 4 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -1048.021408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.021408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.421408 (E_RNA) where: Base-Base interactions energy: -642.285 where: short stacking energy: -261.192 Base-Backbone interact. energy: 3.652 local terms energy: -279.788740 where: bonds (distance) C4'-P energy: -48.274 bonds (distance) P-C4' energy: -57.031 flat angles C4'-P-C4' energy: -63.431 flat angles P-C4'-P energy: -40.638 tors. eta vs tors. theta energy: -70.414 Dist. restrs. and SS energy: -129.600 (S_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: 201 Temperature: 1.050000 Total energy: -1007.460453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.460453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.660453 (E_RNA) where: Base-Base interactions energy: -594.114 where: short stacking energy: -234.047 Base-Backbone interact. energy: -1.197 local terms energy: -275.349367 where: bonds (distance) C4'-P energy: -49.349 bonds (distance) P-C4' energy: -54.053 flat angles C4'-P-C4' energy: -62.210 flat angles P-C4'-P energy: -37.396 tors. eta vs tors. theta energy: -72.342 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -847.326099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.326099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.526099 (E_RNA) where: Base-Base interactions energy: -462.439 where: short stacking energy: -198.367 Base-Backbone interact. energy: 1.652 local terms energy: -249.738890 where: bonds (distance) C4'-P energy: -47.007 bonds (distance) P-C4' energy: -54.202 flat angles C4'-P-C4' energy: -54.082 flat angles P-C4'-P energy: -38.560 tors. eta vs tors. theta energy: -55.888 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: 6, replica: 6 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -882.599668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.599668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.799668 (E_RNA) where: Base-Base interactions energy: -490.972 where: short stacking energy: -221.626 Base-Backbone interact. energy: -0.454 local terms energy: -254.373243 where: bonds (distance) C4'-P energy: -51.423 bonds (distance) P-C4' energy: -48.231 flat angles C4'-P-C4' energy: -57.964 flat angles P-C4'-P energy: -30.932 tors. eta vs tors. theta energy: -65.823 Dist. restrs. and SS energy: -136.800 (S_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: 201 Temperature: 1.200000 Total energy: -826.089217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.089217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.089217 (E_RNA) where: Base-Base interactions energy: -433.746 where: short stacking energy: -187.462 Base-Backbone interact. energy: -0.894 local terms energy: -256.449302 where: bonds (distance) C4'-P energy: -51.485 bonds (distance) P-C4' energy: -52.531 flat angles C4'-P-C4' energy: -58.340 flat angles P-C4'-P energy: -39.008 tors. eta vs tors. theta energy: -55.084 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: 8, replica: 5 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -833.265091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.265091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.065091 (E_RNA) where: Base-Base interactions energy: -440.488 where: short stacking energy: -197.360 Base-Backbone interact. energy: 1.359 local terms energy: -260.936564 where: bonds (distance) C4'-P energy: -50.662 bonds (distance) P-C4' energy: -52.568 flat angles C4'-P-C4' energy: -57.865 flat angles P-C4'-P energy: -42.135 tors. eta vs tors. theta energy: -57.706 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: 9, replica: 3 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -765.379574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.379574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.179574 (E_RNA) where: Base-Base interactions energy: -408.509 where: short stacking energy: -186.040 Base-Backbone interact. energy: -0.622 local terms energy: -223.048083 where: bonds (distance) C4'-P energy: -48.384 bonds (distance) P-C4' energy: -46.121 flat angles C4'-P-C4' energy: -42.708 flat angles P-C4'-P energy: -29.006 tors. eta vs tors. theta energy: -56.828 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: 10, replica: 10 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -781.650892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.650892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.250892 (E_RNA) where: Base-Base interactions energy: -439.900 where: short stacking energy: -182.616 Base-Backbone interact. energy: 0.201 local terms energy: -210.552037 where: bonds (distance) C4'-P energy: -36.459 bonds (distance) P-C4' energy: -48.318 flat angles C4'-P-C4' energy: -49.892 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -53.358 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: 1, replica: 9 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -1097.771540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.771540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.971540 (E_RNA) where: Base-Base interactions energy: -666.881 where: short stacking energy: -269.025 Base-Backbone interact. energy: 2.830 local terms energy: -296.920252 where: bonds (distance) C4'-P energy: -55.873 bonds (distance) P-C4' energy: -56.304 flat angles C4'-P-C4' energy: -71.317 flat angles P-C4'-P energy: -34.975 tors. eta vs tors. theta energy: -78.452 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: 7 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -1038.247051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.247051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.447051 (E_RNA) where: Base-Base interactions energy: -615.883 where: short stacking energy: -261.568 Base-Backbone interact. energy: -1.512 local terms energy: -284.051392 where: bonds (distance) C4'-P energy: -49.420 bonds (distance) P-C4' energy: -59.087 flat angles C4'-P-C4' energy: -57.795 flat angles P-C4'-P energy: -34.693 tors. eta vs tors. theta energy: -83.056 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: 3, replica: 1 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -1021.415691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.415691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.215691 (E_RNA) where: Base-Base interactions energy: -607.003 where: short stacking energy: -256.718 Base-Backbone interact. energy: -2.626 local terms energy: -278.586984 where: bonds (distance) C4'-P energy: -52.643 bonds (distance) P-C4' energy: -62.921 flat angles C4'-P-C4' energy: -57.812 flat angles P-C4'-P energy: -29.346 tors. eta vs tors. theta energy: -75.864 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: 4 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -1053.630091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.630091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.830091 (E_RNA) where: Base-Base interactions energy: -649.659 where: short stacking energy: -246.423 Base-Backbone interact. energy: -3.485 local terms energy: -263.686003 where: bonds (distance) C4'-P energy: -48.265 bonds (distance) P-C4' energy: -54.324 flat angles C4'-P-C4' energy: -58.906 flat angles P-C4'-P energy: -28.841 tors. eta vs tors. theta energy: -73.350 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: 5, replica: 6 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -888.571260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.571260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.771260 (E_RNA) where: Base-Base interactions energy: -498.545 where: short stacking energy: -209.593 Base-Backbone interact. energy: -0.842 local terms energy: -252.384518 where: bonds (distance) C4'-P energy: -44.931 bonds (distance) P-C4' energy: -53.117 flat angles C4'-P-C4' energy: -55.297 flat angles P-C4'-P energy: -40.714 tors. eta vs tors. theta energy: -58.326 Dist. restrs. and SS energy: -136.800 (S_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: 202 Temperature: 1.150000 Total energy: -850.343508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.343508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.143508 (E_RNA) where: Base-Base interactions energy: -464.238 where: short stacking energy: -200.219 Base-Backbone interact. energy: -0.816 local terms energy: -252.089178 where: bonds (distance) C4'-P energy: -52.395 bonds (distance) P-C4' energy: -47.373 flat angles C4'-P-C4' energy: -52.452 flat angles P-C4'-P energy: -43.285 tors. eta vs tors. theta energy: -56.583 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: 7, replica: 8 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -838.542446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.542446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.542446 (E_RNA) where: Base-Base interactions energy: -460.990 where: short stacking energy: -193.787 Base-Backbone interact. energy: -0.507 local terms energy: -242.045139 where: bonds (distance) C4'-P energy: -59.226 bonds (distance) P-C4' energy: -50.047 flat angles C4'-P-C4' energy: -46.830 flat angles P-C4'-P energy: -28.910 tors. eta vs tors. theta energy: -57.031 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -808.124873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.124873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.924873 (E_RNA) where: Base-Base interactions energy: -458.752 where: short stacking energy: -184.653 Base-Backbone interact. energy: 1.422 local terms energy: -217.594700 where: bonds (distance) C4'-P energy: -43.802 bonds (distance) P-C4' energy: -40.391 flat angles C4'-P-C4' energy: -53.813 flat angles P-C4'-P energy: -29.265 tors. eta vs tors. theta energy: -50.324 Dist. restrs. and SS energy: -133.200 (S_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: 202 Temperature: 1.300000 Total energy: -776.786473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.786473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.386474 (E_RNA) where: Base-Base interactions energy: -426.915 where: short stacking energy: -175.878 Base-Backbone interact. energy: 0.670 local terms energy: -219.142297 where: bonds (distance) C4'-P energy: -44.164 bonds (distance) P-C4' energy: -39.768 flat angles C4'-P-C4' energy: -54.066 flat angles P-C4'-P energy: -31.302 tors. eta vs tors. theta energy: -49.843 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -760.635196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.635196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.635196 (E_RNA) where: Base-Base interactions energy: -424.005 where: short stacking energy: -185.789 Base-Backbone interact. energy: -0.644 local terms energy: -200.986978 where: bonds (distance) C4'-P energy: -42.240 bonds (distance) P-C4' energy: -41.003 flat angles C4'-P-C4' energy: -43.763 flat angles P-C4'-P energy: -24.649 tors. eta vs tors. theta energy: -49.332 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: 1, replica: 9 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -1087.955184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.955184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.155184 (E_RNA) where: Base-Base interactions energy: -655.535 where: short stacking energy: -264.387 Base-Backbone interact. energy: 0.478 local terms energy: -296.098596 where: bonds (distance) C4'-P energy: -54.226 bonds (distance) P-C4' energy: -54.126 flat angles C4'-P-C4' energy: -61.684 flat angles P-C4'-P energy: -48.665 tors. eta vs tors. theta energy: -77.399 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: 2, replica: 7 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -1066.336554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.336554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.336554 (E_RNA) where: Base-Base interactions energy: -637.016 where: short stacking energy: -278.995 Base-Backbone interact. energy: -1.453 local terms energy: -292.866975 where: bonds (distance) C4'-P energy: -56.998 bonds (distance) P-C4' energy: -49.145 flat angles C4'-P-C4' energy: -62.271 flat angles P-C4'-P energy: -39.444 tors. eta vs tors. theta energy: -85.009 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: 3, replica: 1 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -1011.889329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.889329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.089329 (E_RNA) where: Base-Base interactions energy: -594.126 where: short stacking energy: -256.104 Base-Backbone interact. energy: -2.043 local terms energy: -278.920466 where: bonds (distance) C4'-P energy: -43.547 bonds (distance) P-C4' energy: -55.619 flat angles C4'-P-C4' energy: -61.850 flat angles P-C4'-P energy: -46.386 tors. eta vs tors. theta energy: -71.518 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: 4, replica: 4 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -1028.531728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.531728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.131728 (E_RNA) where: Base-Base interactions energy: -630.945 where: short stacking energy: -247.764 Base-Backbone interact. energy: -2.210 local terms energy: -263.976969 where: bonds (distance) C4'-P energy: -43.474 bonds (distance) P-C4' energy: -51.249 flat angles C4'-P-C4' energy: -58.330 flat angles P-C4'-P energy: -38.807 tors. eta vs tors. theta energy: -72.117 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: 5, replica: 6 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -899.374414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.374414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.374414 (E_RNA) where: Base-Base interactions energy: -518.372 where: short stacking energy: -237.197 Base-Backbone interact. energy: 0.385 local terms energy: -246.387316 where: bonds (distance) C4'-P energy: -34.379 bonds (distance) P-C4' energy: -51.252 flat angles C4'-P-C4' energy: -54.920 flat angles P-C4'-P energy: -37.643 tors. eta vs tors. theta energy: -68.194 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: 6, replica: 2 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -874.828112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.828112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.828112 (E_RNA) where: Base-Base interactions energy: -487.090 where: short stacking energy: -213.593 Base-Backbone interact. energy: -1.562 local terms energy: -251.176409 where: bonds (distance) C4'-P energy: -48.911 bonds (distance) P-C4' energy: -56.392 flat angles C4'-P-C4' energy: -49.391 flat angles P-C4'-P energy: -28.227 tors. eta vs tors. theta energy: -68.256 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: 7, replica: 8 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -862.932637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.932637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.132637 (E_RNA) where: Base-Base interactions energy: -473.972 where: short stacking energy: -202.799 Base-Backbone interact. energy: -0.493 local terms energy: -251.667937 where: bonds (distance) C4'-P energy: -50.695 bonds (distance) P-C4' energy: -48.622 flat angles C4'-P-C4' energy: -55.515 flat angles P-C4'-P energy: -41.477 tors. eta vs tors. theta energy: -55.359 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -786.183389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.183389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.983389 (E_RNA) where: Base-Base interactions energy: -416.113 where: short stacking energy: -174.282 Base-Backbone interact. energy: -0.815 local terms energy: -236.056035 where: bonds (distance) C4'-P energy: -48.788 bonds (distance) P-C4' energy: -54.877 flat angles C4'-P-C4' energy: -55.286 flat angles P-C4'-P energy: -35.181 tors. eta vs tors. theta energy: -41.924 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: 9, replica: 5 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -812.668224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.668224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.468224 (E_RNA) where: Base-Base interactions energy: -434.991 where: short stacking energy: -190.899 Base-Backbone interact. energy: 0.823 local terms energy: -245.299843 where: bonds (distance) C4'-P energy: -43.951 bonds (distance) P-C4' energy: -53.447 flat angles C4'-P-C4' energy: -53.560 flat angles P-C4'-P energy: -39.313 tors. eta vs tors. theta energy: -55.029 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -731.373796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.373796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.173796 (E_RNA) where: Base-Base interactions energy: -388.819 where: short stacking energy: -161.531 Base-Backbone interact. energy: 0.186 local terms energy: -209.541162 where: bonds (distance) C4'-P energy: -48.523 bonds (distance) P-C4' energy: -39.640 flat angles C4'-P-C4' energy: -49.586 flat angles P-C4'-P energy: -28.452 tors. eta vs tors. theta energy: -43.342 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: 1, replica: 7 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -1076.193351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.193351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.393351 (E_RNA) where: Base-Base interactions energy: -629.119 where: short stacking energy: -278.046 Base-Backbone interact. energy: -0.536 local terms energy: -309.738703 where: bonds (distance) C4'-P energy: -63.363 bonds (distance) P-C4' energy: -51.936 flat angles C4'-P-C4' energy: -66.140 flat angles P-C4'-P energy: -43.035 tors. eta vs tors. theta energy: -85.264 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: 2, replica: 9 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -1064.517368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.517368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.717368 (E_RNA) where: Base-Base interactions energy: -627.164 where: short stacking energy: -262.294 Base-Backbone interact. energy: -0.700 local terms energy: -299.854286 where: bonds (distance) C4'-P energy: -57.808 bonds (distance) P-C4' energy: -60.895 flat angles C4'-P-C4' energy: -65.619 flat angles P-C4'-P energy: -42.895 tors. eta vs tors. theta energy: -72.638 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: 3, replica: 4 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -1067.313151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.313151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.313151 (E_RNA) where: Base-Base interactions energy: -657.232 where: short stacking energy: -252.245 Base-Backbone interact. energy: -1.173 local terms energy: -273.908255 where: bonds (distance) C4'-P energy: -55.013 bonds (distance) P-C4' energy: -51.797 flat angles C4'-P-C4' energy: -59.607 flat angles P-C4'-P energy: -34.078 tors. eta vs tors. theta energy: -73.413 Dist. restrs. and SS energy: -135.000 (S_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: 204 Temperature: 1.050000 Total energy: -1007.974822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.974822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.974822 (E_RNA) where: Base-Base interactions energy: -605.166 where: short stacking energy: -256.241 Base-Backbone interact. energy: 0.289 local terms energy: -268.097798 where: bonds (distance) C4'-P energy: -51.453 bonds (distance) P-C4' energy: -52.943 flat angles C4'-P-C4' energy: -57.779 flat angles P-C4'-P energy: -33.429 tors. eta vs tors. theta energy: -72.494 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: 5, replica: 6 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -892.563353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.563353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.563353 (E_RNA) where: Base-Base interactions energy: -505.827 where: short stacking energy: -222.692 Base-Backbone interact. energy: -0.812 local terms energy: -250.924734 where: bonds (distance) C4'-P energy: -48.787 bonds (distance) P-C4' energy: -43.827 flat angles C4'-P-C4' energy: -56.942 flat angles P-C4'-P energy: -36.187 tors. eta vs tors. theta energy: -65.182 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: 2 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -869.750997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.750997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.750997 (E_RNA) where: Base-Base interactions energy: -472.591 where: short stacking energy: -202.200 Base-Backbone interact. energy: -0.913 local terms energy: -261.246852 where: bonds (distance) C4'-P energy: -57.425 bonds (distance) P-C4' energy: -50.202 flat angles C4'-P-C4' energy: -61.341 flat angles P-C4'-P energy: -37.270 tors. eta vs tors. theta energy: -55.009 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: 7, replica: 8 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -859.768394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.768394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.968394 (E_RNA) where: Base-Base interactions energy: -489.632 where: short stacking energy: -202.864 Base-Backbone interact. energy: 1.310 local terms energy: -234.646201 where: bonds (distance) C4'-P energy: -46.604 bonds (distance) P-C4' energy: -43.981 flat angles C4'-P-C4' energy: -47.259 flat angles P-C4'-P energy: -34.829 tors. eta vs tors. theta energy: -61.973 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: 8, replica: 10 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -809.941558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.941558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.941558 (E_RNA) where: Base-Base interactions energy: -440.981 where: short stacking energy: -189.139 Base-Backbone interact. energy: -1.381 local terms energy: -232.579599 where: bonds (distance) C4'-P energy: -44.516 bonds (distance) P-C4' energy: -49.985 flat angles C4'-P-C4' energy: -49.816 flat angles P-C4'-P energy: -28.253 tors. eta vs tors. theta energy: -60.009 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: 9, replica: 5 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -783.700839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.700839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.700839 (E_RNA) where: Base-Base interactions energy: -439.427 where: short stacking energy: -190.056 Base-Backbone interact. energy: 3.349 local terms energy: -212.623213 where: bonds (distance) C4'-P energy: -50.521 bonds (distance) P-C4' energy: -43.878 flat angles C4'-P-C4' energy: -31.123 flat angles P-C4'-P energy: -34.192 tors. eta vs tors. theta energy: -52.909 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: 10, replica: 3 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -721.474469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.474469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.274469 (E_RNA) where: Base-Base interactions energy: -372.288 where: short stacking energy: -140.755 Base-Backbone interact. energy: -2.303 local terms energy: -213.683951 where: bonds (distance) C4'-P energy: -47.814 bonds (distance) P-C4' energy: -52.797 flat angles C4'-P-C4' energy: -50.567 flat angles P-C4'-P energy: -35.640 tors. eta vs tors. theta energy: -26.866 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: 7 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -1061.966820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.966820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.166820 (E_RNA) where: Base-Base interactions energy: -618.041 where: short stacking energy: -272.098 Base-Backbone interact. energy: 0.913 local terms energy: -308.038331 where: bonds (distance) C4'-P energy: -60.472 bonds (distance) P-C4' energy: -63.108 flat angles C4'-P-C4' energy: -65.082 flat angles P-C4'-P energy: -38.886 tors. eta vs tors. theta energy: -80.491 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: 4 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -1061.836976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.836976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.636976 (E_RNA) where: Base-Base interactions energy: -646.125 where: short stacking energy: -258.318 Base-Backbone interact. energy: -1.998 local terms energy: -280.514249 where: bonds (distance) C4'-P energy: -49.287 bonds (distance) P-C4' energy: -54.801 flat angles C4'-P-C4' energy: -59.562 flat angles P-C4'-P energy: -41.527 tors. eta vs tors. theta energy: -75.337 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: 3, replica: 9 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -1064.670756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.670756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.670756 (E_RNA) where: Base-Base interactions energy: -643.540 where: short stacking energy: -254.806 Base-Backbone interact. energy: -1.453 local terms energy: -284.678604 where: bonds (distance) C4'-P energy: -42.397 bonds (distance) P-C4' energy: -60.718 flat angles C4'-P-C4' energy: -58.045 flat angles P-C4'-P energy: -42.971 tors. eta vs tors. theta energy: -80.548 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: 4, replica: 1 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -1008.506493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.506493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.506493 (E_RNA) where: Base-Base interactions energy: -599.732 where: short stacking energy: -254.610 Base-Backbone interact. energy: -0.512 local terms energy: -273.262533 where: bonds (distance) C4'-P energy: -50.629 bonds (distance) P-C4' energy: -50.332 flat angles C4'-P-C4' energy: -62.389 flat angles P-C4'-P energy: -28.545 tors. eta vs tors. theta energy: -81.367 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: 5, replica: 6 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -891.887337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.887337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.087337 (E_RNA) where: Base-Base interactions energy: -507.057 where: short stacking energy: -234.947 Base-Backbone interact. energy: 0.119 local terms energy: -248.149460 where: bonds (distance) C4'-P energy: -49.305 bonds (distance) P-C4' energy: -40.309 flat angles C4'-P-C4' energy: -59.081 flat angles P-C4'-P energy: -31.744 tors. eta vs tors. theta energy: -67.710 Dist. restrs. and SS energy: -136.800 (S_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: 205 Temperature: 1.150000 Total energy: -852.330796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.330796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.530796 (E_RNA) where: Base-Base interactions energy: -464.250 where: short stacking energy: -198.372 Base-Backbone interact. energy: -1.921 local terms energy: -249.359988 where: bonds (distance) C4'-P energy: -45.871 bonds (distance) P-C4' energy: -55.675 flat angles C4'-P-C4' energy: -60.889 flat angles P-C4'-P energy: -32.831 tors. eta vs tors. theta energy: -54.094 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: 7, replica: 2 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -832.068822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.068822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.868822 (E_RNA) where: Base-Base interactions energy: -452.042 where: short stacking energy: -214.502 Base-Backbone interact. energy: -0.231 local terms energy: -246.595488 where: bonds (distance) C4'-P energy: -40.427 bonds (distance) P-C4' energy: -47.155 flat angles C4'-P-C4' energy: -60.193 flat angles P-C4'-P energy: -39.507 tors. eta vs tors. theta energy: -59.313 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -829.792931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.792931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.992931 (E_RNA) where: Base-Base interactions energy: -465.504 where: short stacking energy: -199.297 Base-Backbone interact. energy: 1.169 local terms energy: -228.658346 where: bonds (distance) C4'-P energy: -49.434 bonds (distance) P-C4' energy: -47.567 flat angles C4'-P-C4' energy: -48.701 flat angles P-C4'-P energy: -34.287 tors. eta vs tors. theta energy: -48.669 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: 9, replica: 10 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -796.677983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.677983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.277983 (E_RNA) where: Base-Base interactions energy: -419.124 where: short stacking energy: -182.799 Base-Backbone interact. energy: 7.300 local terms energy: -253.454162 where: bonds (distance) C4'-P energy: -53.648 bonds (distance) P-C4' energy: -63.283 flat angles C4'-P-C4' energy: -54.713 flat angles P-C4'-P energy: -29.110 tors. eta vs tors. theta energy: -52.701 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: 10, replica: 3 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -733.726698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.726698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.526698 (E_RNA) where: Base-Base interactions energy: -378.110 where: short stacking energy: -151.842 Base-Backbone interact. energy: -0.120 local terms energy: -222.296950 where: bonds (distance) C4'-P energy: -50.685 bonds (distance) P-C4' energy: -47.467 flat angles C4'-P-C4' energy: -53.234 flat angles P-C4'-P energy: -32.119 tors. eta vs tors. theta energy: -38.792 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -1077.257831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.257831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.457831 (E_RNA) where: Base-Base interactions energy: -657.163 where: short stacking energy: -269.558 Base-Backbone interact. energy: -3.232 local terms energy: -289.062778 where: bonds (distance) C4'-P energy: -59.133 bonds (distance) P-C4' energy: -57.548 flat angles C4'-P-C4' energy: -64.326 flat angles P-C4'-P energy: -36.885 tors. eta vs tors. theta energy: -71.171 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: 7 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -1055.132452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.132452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.132452 (E_RNA) where: Base-Base interactions energy: -634.332 where: short stacking energy: -268.820 Base-Backbone interact. energy: -1.086 local terms energy: -284.714616 where: bonds (distance) C4'-P energy: -43.311 bonds (distance) P-C4' energy: -57.133 flat angles C4'-P-C4' energy: -65.892 flat angles P-C4'-P energy: -31.187 tors. eta vs tors. theta energy: -87.191 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: 3, replica: 9 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -1058.041395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.041395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.841395 (E_RNA) where: Base-Base interactions energy: -639.456 where: short stacking energy: -253.720 Base-Backbone interact. energy: 8.417 local terms energy: -293.802713 where: bonds (distance) C4'-P energy: -61.338 bonds (distance) P-C4' energy: -52.371 flat angles C4'-P-C4' energy: -59.084 flat angles P-C4'-P energy: -37.750 tors. eta vs tors. theta energy: -83.261 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: 4, replica: 1 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -992.297843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.297843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.497843 (E_RNA) where: Base-Base interactions energy: -575.509 where: short stacking energy: -238.178 Base-Backbone interact. energy: -3.315 local terms energy: -276.673690 where: bonds (distance) C4'-P energy: -53.070 bonds (distance) P-C4' energy: -62.024 flat angles C4'-P-C4' energy: -52.593 flat angles P-C4'-P energy: -40.712 tors. eta vs tors. theta energy: -68.274 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: 5, replica: 6 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -890.364451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.364451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.364451 (E_RNA) where: Base-Base interactions energy: -492.560 where: short stacking energy: -214.115 Base-Backbone interact. energy: -0.728 local terms energy: -262.076761 where: bonds (distance) C4'-P energy: -50.061 bonds (distance) P-C4' energy: -54.208 flat angles C4'-P-C4' energy: -63.421 flat angles P-C4'-P energy: -27.499 tors. eta vs tors. theta energy: -66.887 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: 8 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -894.631334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.631334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.431334 (E_RNA) where: Base-Base interactions energy: -482.885 where: short stacking energy: -216.021 Base-Backbone interact. energy: -0.662 local terms energy: -277.884358 where: bonds (distance) C4'-P energy: -58.683 bonds (distance) P-C4' energy: -53.393 flat angles C4'-P-C4' energy: -60.819 flat angles P-C4'-P energy: -37.115 tors. eta vs tors. theta energy: -67.874 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: 7, replica: 5 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -849.856285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.856285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.056285 (E_RNA) where: Base-Base interactions energy: -464.873 where: short stacking energy: -223.279 Base-Backbone interact. energy: -0.364 local terms energy: -247.819249 where: bonds (distance) C4'-P energy: -39.274 bonds (distance) P-C4' energy: -48.452 flat angles C4'-P-C4' energy: -58.249 flat angles P-C4'-P energy: -41.050 tors. eta vs tors. theta energy: -60.794 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -822.468546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.468546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.468546 (E_RNA) where: Base-Base interactions energy: -472.611 where: short stacking energy: -203.131 Base-Backbone interact. energy: -0.524 local terms energy: -214.333354 where: bonds (distance) C4'-P energy: -42.196 bonds (distance) P-C4' energy: -41.496 flat angles C4'-P-C4' energy: -43.315 flat angles P-C4'-P energy: -27.111 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: 9, replica: 10 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -759.343588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.343588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.143588 (E_RNA) where: Base-Base interactions energy: -407.514 where: short stacking energy: -179.394 Base-Backbone interact. energy: -1.242 local terms energy: -217.387741 where: bonds (distance) C4'-P energy: -42.875 bonds (distance) P-C4' energy: -47.459 flat angles C4'-P-C4' energy: -51.272 flat angles P-C4'-P energy: -18.363 tors. eta vs tors. theta energy: -57.420 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: 10, replica: 3 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -745.976407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.976407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.976407 (E_RNA) where: Base-Base interactions energy: -418.799 where: short stacking energy: -154.703 Base-Backbone interact. energy: -0.738 local terms energy: -191.439146 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -44.861 flat angles C4'-P-C4' energy: -45.768 flat angles P-C4'-P energy: -31.664 tors. eta vs tors. theta energy: -41.959 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: 1, replica: 4 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -1079.507311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.507311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.507311 (E_RNA) where: Base-Base interactions energy: -638.707 where: short stacking energy: -242.794 Base-Backbone interact. energy: -3.068 local terms energy: -302.732487 where: bonds (distance) C4'-P energy: -51.861 bonds (distance) P-C4' energy: -61.663 flat angles C4'-P-C4' energy: -66.474 flat angles P-C4'-P energy: -49.789 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: 2, replica: 9 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -1058.542183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.542183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.342183 (E_RNA) where: Base-Base interactions energy: -631.770 where: short stacking energy: -262.961 Base-Backbone interact. energy: 0.791 local terms energy: -294.363069 where: bonds (distance) C4'-P energy: -58.493 bonds (distance) P-C4' energy: -51.617 flat angles C4'-P-C4' energy: -60.455 flat angles P-C4'-P energy: -48.607 tors. eta vs tors. theta energy: -75.192 Dist. restrs. and SS energy: -133.200 (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: 207 Temperature: 1.000000 Total energy: -1019.758113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.758113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.758113 (E_RNA) where: Base-Base interactions energy: -594.454 where: short stacking energy: -252.208 Base-Backbone interact. energy: -0.409 local terms energy: -289.895248 where: bonds (distance) C4'-P energy: -54.847 bonds (distance) P-C4' energy: -54.419 flat angles C4'-P-C4' energy: -63.932 flat angles P-C4'-P energy: -42.008 tors. eta vs tors. theta energy: -74.690 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -983.807827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.807827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.807827 (E_RNA) where: Base-Base interactions energy: -579.804 where: short stacking energy: -251.004 Base-Backbone interact. energy: -1.356 local terms energy: -267.648140 where: bonds (distance) C4'-P energy: -48.832 bonds (distance) P-C4' energy: -51.198 flat angles C4'-P-C4' energy: -59.571 flat angles P-C4'-P energy: -33.247 tors. eta vs tors. theta energy: -74.799 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: 5, replica: 6 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -886.929247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.929247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.529247 (E_RNA) where: Base-Base interactions energy: -479.548 where: short stacking energy: -217.286 Base-Backbone interact. energy: -0.140 local terms energy: -275.841543 where: bonds (distance) C4'-P energy: -55.636 bonds (distance) P-C4' energy: -54.540 flat angles C4'-P-C4' energy: -54.116 flat angles P-C4'-P energy: -40.957 tors. eta vs tors. theta energy: -70.592 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -873.309248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.309248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.709248 (E_RNA) where: Base-Base interactions energy: -482.115 where: short stacking energy: -216.418 Base-Backbone interact. energy: -0.236 local terms energy: -261.358520 where: bonds (distance) C4'-P energy: -44.198 bonds (distance) P-C4' energy: -45.486 flat angles C4'-P-C4' energy: -65.984 flat angles P-C4'-P energy: -32.760 tors. eta vs tors. theta energy: -72.930 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: 7, replica: 8 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -828.842224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.842224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.642224 (E_RNA) where: Base-Base interactions energy: -459.063 where: short stacking energy: -199.835 Base-Backbone interact. energy: 1.809 local terms energy: -238.388382 where: bonds (distance) C4'-P energy: -49.842 bonds (distance) P-C4' energy: -46.586 flat angles C4'-P-C4' energy: -55.560 flat angles P-C4'-P energy: -28.802 tors. eta vs tors. theta energy: -57.600 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: 8, replica: 10 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -799.412574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.412574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.212574 (E_RNA) where: Base-Base interactions energy: -428.176 where: short stacking energy: -178.647 Base-Backbone interact. energy: 3.681 local terms energy: -241.717430 where: bonds (distance) C4'-P energy: -58.489 bonds (distance) P-C4' energy: -45.068 flat angles C4'-P-C4' energy: -51.992 flat angles P-C4'-P energy: -36.076 tors. eta vs tors. theta energy: -50.093 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: 9, replica: 2 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -778.602683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.602683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.402683 (E_RNA) where: Base-Base interactions energy: -426.234 where: short stacking energy: -183.587 Base-Backbone interact. energy: 0.315 local terms energy: -219.484322 where: bonds (distance) C4'-P energy: -42.603 bonds (distance) P-C4' energy: -47.231 flat angles C4'-P-C4' energy: -48.498 flat angles P-C4'-P energy: -31.818 tors. eta vs tors. theta energy: -49.335 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: 10, replica: 3 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -752.737523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.737523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.937523 (E_RNA) where: Base-Base interactions energy: -418.117 where: short stacking energy: -161.959 Base-Backbone interact. energy: 3.579 local terms energy: -210.399532 where: bonds (distance) C4'-P energy: -54.266 bonds (distance) P-C4' energy: -39.137 flat angles C4'-P-C4' energy: -48.269 flat angles P-C4'-P energy: -31.913 tors. eta vs tors. theta energy: -36.814 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: 208 Temperature: 0.900000 Total energy: -1088.966868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.966868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.166868 (E_RNA) where: Base-Base interactions energy: -658.706 where: short stacking energy: -271.697 Base-Backbone interact. energy: -1.216 local terms energy: -292.244248 where: bonds (distance) C4'-P energy: -45.247 bonds (distance) P-C4' energy: -55.823 flat angles C4'-P-C4' energy: -66.170 flat angles P-C4'-P energy: -44.287 tors. eta vs tors. theta energy: -80.716 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: 4 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -1081.117150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.117150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.317150 (E_RNA) where: Base-Base interactions energy: -654.860 where: short stacking energy: -265.699 Base-Backbone interact. energy: -0.142 local terms energy: -289.314551 where: bonds (distance) C4'-P energy: -66.337 bonds (distance) P-C4' energy: -53.897 flat angles C4'-P-C4' energy: -55.193 flat angles P-C4'-P energy: -39.571 tors. eta vs tors. theta energy: -74.316 Dist. restrs. and SS energy: -136.800 (S_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: 208 Temperature: 1.000000 Total energy: -1009.569415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.569415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.769415 (E_RNA) where: Base-Base interactions energy: -586.205 where: short stacking energy: -255.190 Base-Backbone interact. energy: 0.666 local terms energy: -287.230921 where: bonds (distance) C4'-P energy: -52.476 bonds (distance) P-C4' energy: -55.718 flat angles C4'-P-C4' energy: -60.564 flat angles P-C4'-P energy: -38.528 tors. eta vs tors. theta energy: -79.946 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: 4, replica: 1 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -956.742976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.742976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.542976 (E_RNA) where: Base-Base interactions energy: -556.185 where: short stacking energy: -247.245 Base-Backbone interact. energy: 0.342 local terms energy: -267.699639 where: bonds (distance) C4'-P energy: -51.927 bonds (distance) P-C4' energy: -60.700 flat angles C4'-P-C4' energy: -50.798 flat angles P-C4'-P energy: -38.765 tors. eta vs tors. theta energy: -65.509 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: 5, replica: 6 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -891.511269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.511269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.511269 (E_RNA) where: Base-Base interactions energy: -480.836 where: short stacking energy: -225.425 Base-Backbone interact. energy: -0.599 local terms energy: -275.076263 where: bonds (distance) C4'-P energy: -53.669 bonds (distance) P-C4' energy: -58.366 flat angles C4'-P-C4' energy: -46.724 flat angles P-C4'-P energy: -45.584 tors. eta vs tors. theta energy: -70.734 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: 6, replica: 5 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -870.986388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.986388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.986388 (E_RNA) where: Base-Base interactions energy: -480.638 where: short stacking energy: -210.797 Base-Backbone interact. energy: -2.033 local terms energy: -253.315497 where: bonds (distance) C4'-P energy: -49.740 bonds (distance) P-C4' energy: -44.933 flat angles C4'-P-C4' energy: -53.832 flat angles P-C4'-P energy: -39.081 tors. eta vs tors. theta energy: -65.730 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: 7, replica: 10 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -805.918988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.918988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.918988 (E_RNA) where: Base-Base interactions energy: -419.330 where: short stacking energy: -193.219 Base-Backbone interact. energy: -0.792 local terms energy: -259.797326 where: bonds (distance) C4'-P energy: -49.325 bonds (distance) P-C4' energy: -55.289 flat angles C4'-P-C4' energy: -55.635 flat angles P-C4'-P energy: -44.045 tors. eta vs tors. theta energy: -55.504 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: 8 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -843.954681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.954681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.154681 (E_RNA) where: Base-Base interactions energy: -466.809 where: short stacking energy: -194.377 Base-Backbone interact. energy: -0.761 local terms energy: -239.584469 where: bonds (distance) C4'-P energy: -38.090 bonds (distance) P-C4' energy: -50.113 flat angles C4'-P-C4' energy: -65.353 flat angles P-C4'-P energy: -31.185 tors. eta vs tors. theta energy: -54.844 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: 9, replica: 2 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -800.375623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.375623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.575623 (E_RNA) where: Base-Base interactions energy: -420.315 where: short stacking energy: -186.578 Base-Backbone interact. energy: 0.800 local terms energy: -244.060679 where: bonds (distance) C4'-P energy: -57.452 bonds (distance) P-C4' energy: -37.647 flat angles C4'-P-C4' energy: -59.591 flat angles P-C4'-P energy: -40.431 tors. eta vs tors. theta energy: -48.939 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -734.472918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.472918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.672918 (E_RNA) where: Base-Base interactions energy: -388.926 where: short stacking energy: -163.224 Base-Backbone interact. energy: -1.613 local terms energy: -207.134344 where: bonds (distance) C4'-P energy: -50.408 bonds (distance) P-C4' energy: -42.241 flat angles C4'-P-C4' energy: -33.615 flat angles P-C4'-P energy: -31.565 tors. eta vs tors. theta energy: -49.305 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -1083.844948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.844948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.844948 (E_RNA) where: Base-Base interactions energy: -641.571 where: short stacking energy: -256.939 Base-Backbone interact. energy: -0.319 local terms energy: -306.954726 where: bonds (distance) C4'-P energy: -59.399 bonds (distance) P-C4' energy: -61.012 flat angles C4'-P-C4' energy: -63.748 flat angles P-C4'-P energy: -39.089 tors. eta vs tors. theta energy: -83.706 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: 2, replica: 4 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -1071.918869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.918869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.118869 (E_RNA) where: Base-Base interactions energy: -637.145 where: short stacking energy: -251.492 Base-Backbone interact. energy: -1.801 local terms energy: -296.172426 where: bonds (distance) C4'-P energy: -55.452 bonds (distance) P-C4' energy: -56.584 flat angles C4'-P-C4' energy: -58.118 flat angles P-C4'-P energy: -51.354 tors. eta vs tors. theta energy: -74.665 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: 3, replica: 7 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -1005.231136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.231136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.231136 (E_RNA) where: Base-Base interactions energy: -578.456 where: short stacking energy: -249.051 Base-Backbone interact. energy: -1.694 local terms energy: -290.081119 where: bonds (distance) C4'-P energy: -55.311 bonds (distance) P-C4' energy: -54.297 flat angles C4'-P-C4' energy: -63.387 flat angles P-C4'-P energy: -46.046 tors. eta vs tors. theta energy: -71.040 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -978.488116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.488116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.288116 (E_RNA) where: Base-Base interactions energy: -574.905 where: short stacking energy: -230.368 Base-Backbone interact. energy: -1.778 local terms energy: -268.604546 where: bonds (distance) C4'-P energy: -46.752 bonds (distance) P-C4' energy: -55.123 flat angles C4'-P-C4' energy: -52.915 flat angles P-C4'-P energy: -46.047 tors. eta vs tors. theta energy: -67.768 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: 6 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -872.297919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.297919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.297919 (E_RNA) where: Base-Base interactions energy: -470.687 where: short stacking energy: -225.202 Base-Backbone interact. energy: 1.413 local terms energy: -268.022971 where: bonds (distance) C4'-P energy: -48.136 bonds (distance) P-C4' energy: -52.311 flat angles C4'-P-C4' energy: -60.408 flat angles P-C4'-P energy: -38.994 tors. eta vs tors. theta energy: -68.173 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: 6, replica: 5 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -886.042535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.042535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.042535 (E_RNA) where: Base-Base interactions energy: -504.543 where: short stacking energy: -219.903 Base-Backbone interact. energy: -1.408 local terms energy: -245.091653 where: bonds (distance) C4'-P energy: -54.149 bonds (distance) P-C4' energy: -35.797 flat angles C4'-P-C4' energy: -57.460 flat angles P-C4'-P energy: -39.770 tors. eta vs tors. theta energy: -57.916 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: 10 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -848.409871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.409871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.609871 (E_RNA) where: Base-Base interactions energy: -471.672 where: short stacking energy: -206.037 Base-Backbone interact. energy: -0.157 local terms energy: -239.780047 where: bonds (distance) C4'-P energy: -49.113 bonds (distance) P-C4' energy: -51.821 flat angles C4'-P-C4' energy: -47.137 flat angles P-C4'-P energy: -32.165 tors. eta vs tors. theta energy: -59.543 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -801.984180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.984180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.184180 (E_RNA) where: Base-Base interactions energy: -446.661 where: short stacking energy: -200.012 Base-Backbone interact. energy: -1.054 local terms energy: -217.469155 where: bonds (distance) C4'-P energy: -45.794 bonds (distance) P-C4' energy: -39.902 flat angles C4'-P-C4' energy: -62.001 flat angles P-C4'-P energy: -19.464 tors. eta vs tors. theta energy: -50.308 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: 9, replica: 2 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -750.476935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.476935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.476935 (E_RNA) where: Base-Base interactions energy: -390.707 where: short stacking energy: -178.110 Base-Backbone interact. energy: -1.048 local terms energy: -223.722030 where: bonds (distance) C4'-P energy: -48.405 bonds (distance) P-C4' energy: -41.439 flat angles C4'-P-C4' energy: -52.226 flat angles P-C4'-P energy: -36.847 tors. eta vs tors. theta energy: -44.805 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: 3 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -750.456783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.456783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.056783 (E_RNA) where: Base-Base interactions energy: -397.888 where: short stacking energy: -186.886 Base-Backbone interact. energy: -0.958 local terms energy: -220.210526 where: bonds (distance) C4'-P energy: -35.748 bonds (distance) P-C4' energy: -45.687 flat angles C4'-P-C4' energy: -56.802 flat angles P-C4'-P energy: -32.402 tors. eta vs tors. theta energy: -49.573 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: 4 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -1077.357413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.357413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.357413 (E_RNA) where: Base-Base interactions energy: -646.428 where: short stacking energy: -269.883 Base-Backbone interact. energy: -0.937 local terms energy: -294.992455 where: bonds (distance) C4'-P energy: -62.053 bonds (distance) P-C4' energy: -54.552 flat angles C4'-P-C4' energy: -63.110 flat angles P-C4'-P energy: -39.753 tors. eta vs tors. theta energy: -75.524 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: 2, replica: 9 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -1106.308440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.308440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.508440 (E_RNA) where: Base-Base interactions energy: -666.431 where: short stacking energy: -276.579 Base-Backbone interact. energy: 1.330 local terms energy: -304.407574 where: bonds (distance) C4'-P energy: -53.114 bonds (distance) P-C4' energy: -64.284 flat angles C4'-P-C4' energy: -55.551 flat angles P-C4'-P energy: -45.680 tors. eta vs tors. theta energy: -85.779 Dist. restrs. and SS energy: -136.800 (S_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: 210 Temperature: 1.000000 Total energy: -1016.041420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.041420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.041420 (E_RNA) where: Base-Base interactions energy: -606.183 where: short stacking energy: -250.501 Base-Backbone interact. energy: -0.587 local terms energy: -274.270961 where: bonds (distance) C4'-P energy: -46.105 bonds (distance) P-C4' energy: -46.591 flat angles C4'-P-C4' energy: -61.857 flat angles P-C4'-P energy: -43.740 tors. eta vs tors. theta energy: -75.978 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: 1 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -1023.043254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.043254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.243254 (E_RNA) where: Base-Base interactions energy: -594.310 where: short stacking energy: -263.322 Base-Backbone interact. energy: 0.712 local terms energy: -292.645272 where: bonds (distance) C4'-P energy: -50.863 bonds (distance) P-C4' energy: -57.707 flat angles C4'-P-C4' energy: -63.124 flat angles P-C4'-P energy: -49.651 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: 5, replica: 5 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -922.310263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.310263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.110263 (E_RNA) where: Base-Base interactions energy: -526.537 where: short stacking energy: -245.170 Base-Backbone interact. energy: 0.971 local terms energy: -263.544324 where: bonds (distance) C4'-P energy: -39.825 bonds (distance) P-C4' energy: -54.113 flat angles C4'-P-C4' energy: -63.767 flat angles P-C4'-P energy: -30.717 tors. eta vs tors. theta energy: -75.123 Dist. restrs. and SS energy: -133.200 (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: 210 Temperature: 1.150000 Total energy: -836.922720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.922720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.722720 (E_RNA) where: Base-Base interactions energy: -458.697 where: short stacking energy: -186.047 Base-Backbone interact. energy: -0.517 local terms energy: -244.509312 where: bonds (distance) C4'-P energy: -40.131 bonds (distance) P-C4' energy: -47.744 flat angles C4'-P-C4' energy: -63.959 flat angles P-C4'-P energy: -38.256 tors. eta vs tors. theta energy: -54.420 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: 7, replica: 10 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -836.547384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.547384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.147384 (E_RNA) where: Base-Base interactions energy: -460.478 where: short stacking energy: -210.407 Base-Backbone interact. energy: -0.410 local terms energy: -244.259459 where: bonds (distance) C4'-P energy: -46.432 bonds (distance) P-C4' energy: -41.863 flat angles C4'-P-C4' energy: -54.711 flat angles P-C4'-P energy: -34.519 tors. eta vs tors. theta energy: -66.735 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: 8, replica: 8 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -795.445993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.445993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.845993 (E_RNA) where: Base-Base interactions energy: -419.885 where: short stacking energy: -177.389 Base-Backbone interact. energy: 1.196 local terms energy: -247.157137 where: bonds (distance) C4'-P energy: -53.886 bonds (distance) P-C4' energy: -55.857 flat angles C4'-P-C4' energy: -51.660 flat angles P-C4'-P energy: -28.972 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: 9, replica: 2 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -782.474908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.474908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.274908 (E_RNA) where: Base-Base interactions energy: -408.510 where: short stacking energy: -177.509 Base-Backbone interact. energy: 1.440 local terms energy: -242.204543 where: bonds (distance) C4'-P energy: -51.716 bonds (distance) P-C4' energy: -59.607 flat angles C4'-P-C4' energy: -52.112 flat angles P-C4'-P energy: -27.993 tors. eta vs tors. theta energy: -50.777 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: 10, replica: 3 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -746.747592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.747592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.347592 (E_RNA) where: Base-Base interactions energy: -407.398 where: short stacking energy: -178.732 Base-Backbone interact. energy: -0.519 local terms energy: -207.430520 where: bonds (distance) C4'-P energy: -42.935 bonds (distance) P-C4' energy: -36.426 flat angles C4'-P-C4' energy: -42.638 flat angles P-C4'-P energy: -38.138 tors. eta vs tors. theta energy: -47.294 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -1088.175648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.175648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.175648 (E_RNA) where: Base-Base interactions energy: -655.205 where: short stacking energy: -261.488 Base-Backbone interact. energy: 2.775 local terms energy: -300.745461 where: bonds (distance) C4'-P energy: -57.600 bonds (distance) P-C4' energy: -54.221 flat angles C4'-P-C4' energy: -67.955 flat angles P-C4'-P energy: -39.251 tors. eta vs tors. theta energy: -81.718 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: 2, replica: 9 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -1073.729662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.729662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.929662 (E_RNA) where: Base-Base interactions energy: -664.644 where: short stacking energy: -257.650 Base-Backbone interact. energy: 2.335 local terms energy: -274.620760 where: bonds (distance) C4'-P energy: -47.091 bonds (distance) P-C4' energy: -54.115 flat angles C4'-P-C4' energy: -64.274 flat angles P-C4'-P energy: -33.255 tors. eta vs tors. theta energy: -75.885 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: 3, replica: 7 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -1007.706253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.706253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.306253 (E_RNA) where: Base-Base interactions energy: -603.425 where: short stacking energy: -250.312 Base-Backbone interact. energy: 0.206 local terms energy: -273.087241 where: bonds (distance) C4'-P energy: -49.840 bonds (distance) P-C4' energy: -50.782 flat angles C4'-P-C4' energy: -64.097 flat angles P-C4'-P energy: -36.222 tors. eta vs tors. theta energy: -72.147 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -990.309178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.309178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.509178 (E_RNA) where: Base-Base interactions energy: -587.141 where: short stacking energy: -249.680 Base-Backbone interact. energy: -0.302 local terms energy: -266.066277 where: bonds (distance) C4'-P energy: -54.245 bonds (distance) P-C4' energy: -44.097 flat angles C4'-P-C4' energy: -58.312 flat angles P-C4'-P energy: -32.083 tors. eta vs tors. theta energy: -77.330 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: 5, replica: 5 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -883.381025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.381025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.581025 (E_RNA) where: Base-Base interactions energy: -489.685 where: short stacking energy: -209.149 Base-Backbone interact. energy: -0.898 local terms energy: -255.998400 where: bonds (distance) C4'-P energy: -33.500 bonds (distance) P-C4' energy: -53.221 flat angles C4'-P-C4' energy: -62.131 flat angles P-C4'-P energy: -42.012 tors. eta vs tors. theta energy: -65.136 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: 6, replica: 10 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -840.957781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.957781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.757781 (E_RNA) where: Base-Base interactions energy: -456.008 where: short stacking energy: -217.577 Base-Backbone interact. energy: 0.602 local terms energy: -252.351813 where: bonds (distance) C4'-P energy: -46.072 bonds (distance) P-C4' energy: -50.025 flat angles C4'-P-C4' energy: -58.466 flat angles P-C4'-P energy: -39.240 tors. eta vs tors. theta energy: -58.549 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: 7, replica: 6 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -856.879127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.879127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.879128 (E_RNA) where: Base-Base interactions energy: -471.869 where: short stacking energy: -215.799 Base-Backbone interact. energy: 0.828 local terms energy: -250.838501 where: bonds (distance) C4'-P energy: -47.218 bonds (distance) P-C4' energy: -50.443 flat angles C4'-P-C4' energy: -51.579 flat angles P-C4'-P energy: -39.885 tors. eta vs tors. theta energy: -61.714 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: 8, replica: 2 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -784.965606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.965606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.165606 (E_RNA) where: Base-Base interactions energy: -425.921 where: short stacking energy: -187.227 Base-Backbone interact. energy: -0.704 local terms energy: -221.540706 where: bonds (distance) C4'-P energy: -52.584 bonds (distance) P-C4' energy: -36.874 flat angles C4'-P-C4' energy: -53.425 flat angles P-C4'-P energy: -26.779 tors. eta vs tors. theta energy: -51.878 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: 9, replica: 8 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -797.662135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.662135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.462135 (E_RNA) where: Base-Base interactions energy: -423.954 where: short stacking energy: -180.812 Base-Backbone interact. energy: 1.435 local terms energy: -241.942720 where: bonds (distance) C4'-P energy: -50.812 bonds (distance) P-C4' energy: -47.041 flat angles C4'-P-C4' energy: -59.809 flat angles P-C4'-P energy: -29.379 tors. eta vs tors. theta energy: -54.902 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: 10, replica: 3 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -760.467765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.467765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.467765 (E_RNA) where: Base-Base interactions energy: -412.120 where: short stacking energy: -173.939 Base-Backbone interact. energy: 0.392 local terms energy: -213.740468 where: bonds (distance) C4'-P energy: -44.709 bonds (distance) P-C4' energy: -52.303 flat angles C4'-P-C4' energy: -47.790 flat angles P-C4'-P energy: -21.797 tors. eta vs tors. theta energy: -47.142 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -1101.917636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.917636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.117636 (E_RNA) where: Base-Base interactions energy: -665.880 where: short stacking energy: -272.354 Base-Backbone interact. energy: -1.483 local terms energy: -297.753910 where: bonds (distance) C4'-P energy: -55.991 bonds (distance) P-C4' energy: -58.496 flat angles C4'-P-C4' energy: -60.109 flat angles P-C4'-P energy: -41.211 tors. eta vs tors. theta energy: -81.947 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -1071.906333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.906333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.106333 (E_RNA) where: Base-Base interactions energy: -651.516 where: short stacking energy: -255.348 Base-Backbone interact. energy: -0.633 local terms energy: -282.956912 where: bonds (distance) C4'-P energy: -53.494 bonds (distance) P-C4' energy: -52.085 flat angles C4'-P-C4' energy: -60.147 flat angles P-C4'-P energy: -41.504 tors. eta vs tors. theta energy: -75.726 Dist. restrs. and SS energy: -136.800 (S_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: 212 Temperature: 1.000000 Total energy: -1015.613114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.613114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.413114 (E_RNA) where: Base-Base interactions energy: -599.821 where: short stacking energy: -262.745 Base-Backbone interact. energy: -0.622 local terms energy: -281.970282 where: bonds (distance) C4'-P energy: -51.168 bonds (distance) P-C4' energy: -49.230 flat angles C4'-P-C4' energy: -60.601 flat angles P-C4'-P energy: -42.970 tors. eta vs tors. theta energy: -78.001 Dist. restrs. and SS energy: -133.200 (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: 212 Temperature: 1.050000 Total energy: -969.251823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.251823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.451823 (E_RNA) where: Base-Base interactions energy: -561.090 where: short stacking energy: -236.845 Base-Backbone interact. energy: -0.016 local terms energy: -271.345405 where: bonds (distance) C4'-P energy: -44.073 bonds (distance) P-C4' energy: -52.519 flat angles C4'-P-C4' energy: -61.028 flat angles P-C4'-P energy: -42.512 tors. eta vs tors. theta energy: -71.213 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: 5 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -900.484482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.484482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.484482 (E_RNA) where: Base-Base interactions energy: -493.008 where: short stacking energy: -214.149 Base-Backbone interact. energy: -1.043 local terms energy: -271.433467 where: bonds (distance) C4'-P energy: -57.391 bonds (distance) P-C4' energy: -54.362 flat angles C4'-P-C4' energy: -53.955 flat angles P-C4'-P energy: -41.193 tors. eta vs tors. theta energy: -64.533 Dist. restrs. and SS energy: -135.000 (S_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: 212 Temperature: 1.150000 Total energy: -852.718982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.718982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.718982 (E_RNA) where: Base-Base interactions energy: -468.381 where: short stacking energy: -220.020 Base-Backbone interact. energy: -0.571 local terms energy: -248.766597 where: bonds (distance) C4'-P energy: -40.838 bonds (distance) P-C4' energy: -50.798 flat angles C4'-P-C4' energy: -56.691 flat angles P-C4'-P energy: -39.115 tors. eta vs tors. theta energy: -61.325 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: 7, replica: 6 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -846.194747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.194747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.594747 (E_RNA) where: Base-Base interactions energy: -479.922 where: short stacking energy: -208.370 Base-Backbone interact. energy: -1.012 local terms energy: -235.660155 where: bonds (distance) C4'-P energy: -36.590 bonds (distance) P-C4' energy: -56.219 flat angles C4'-P-C4' energy: -51.343 flat angles P-C4'-P energy: -32.438 tors. eta vs tors. theta energy: -59.071 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: 8, replica: 2 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -765.069038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.069038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.869038 (E_RNA) where: Base-Base interactions energy: -406.037 where: short stacking energy: -162.065 Base-Backbone interact. energy: 1.725 local terms energy: -227.557727 where: bonds (distance) C4'-P energy: -52.109 bonds (distance) P-C4' energy: -36.345 flat angles C4'-P-C4' energy: -53.268 flat angles P-C4'-P energy: -43.028 tors. eta vs tors. theta energy: -42.807 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -763.910419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.910419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.310419 (E_RNA) where: Base-Base interactions energy: -404.314 where: short stacking energy: -167.554 Base-Backbone interact. energy: 1.756 local terms energy: -231.752090 where: bonds (distance) C4'-P energy: -41.228 bonds (distance) P-C4' energy: -49.633 flat angles C4'-P-C4' energy: -50.376 flat angles P-C4'-P energy: -33.520 tors. eta vs tors. theta energy: -56.995 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -739.759005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.759005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.759005 (E_RNA) where: Base-Base interactions energy: -403.747 where: short stacking energy: -160.730 Base-Backbone interact. energy: -0.109 local terms energy: -200.903403 where: bonds (distance) C4'-P energy: -37.407 bonds (distance) P-C4' energy: -49.555 flat angles C4'-P-C4' energy: -41.663 flat angles P-C4'-P energy: -31.270 tors. eta vs tors. theta energy: -41.008 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: 1, replica: 4 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -1093.326456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.326456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.526456 (E_RNA) where: Base-Base interactions energy: -661.927 where: short stacking energy: -261.559 Base-Backbone interact. energy: -2.274 local terms energy: -292.325313 where: bonds (distance) C4'-P energy: -49.654 bonds (distance) P-C4' energy: -58.032 flat angles C4'-P-C4' energy: -64.724 flat angles P-C4'-P energy: -42.998 tors. eta vs tors. theta energy: -76.917 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: 2, replica: 9 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -1077.761035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.761035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.761035 (E_RNA) where: Base-Base interactions energy: -648.214 where: short stacking energy: -260.959 Base-Backbone interact. energy: -0.666 local terms energy: -293.881125 where: bonds (distance) C4'-P energy: -54.968 bonds (distance) P-C4' energy: -55.288 flat angles C4'-P-C4' energy: -64.457 flat angles P-C4'-P energy: -39.947 tors. eta vs tors. theta energy: -79.221 Dist. restrs. and SS energy: -135.000 (S_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: 213 Temperature: 1.000000 Total energy: -1021.366007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.366007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.966007 (E_RNA) where: Base-Base interactions energy: -609.377 where: short stacking energy: -258.741 Base-Backbone interact. energy: -0.625 local terms energy: -279.963687 where: bonds (distance) C4'-P energy: -54.160 bonds (distance) P-C4' energy: -43.664 flat angles C4'-P-C4' energy: -60.940 flat angles P-C4'-P energy: -43.251 tors. eta vs tors. theta energy: -77.948 Dist. restrs. and SS energy: -131.400 (S_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: 213 Temperature: 1.050000 Total energy: -905.004743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.004743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.204743 (E_RNA) where: Base-Base interactions energy: -505.685 where: short stacking energy: -236.448 Base-Backbone interact. energy: -0.082 local terms energy: -262.437231 where: bonds (distance) C4'-P energy: -50.179 bonds (distance) P-C4' energy: -49.243 flat angles C4'-P-C4' energy: -56.180 flat angles P-C4'-P energy: -36.723 tors. eta vs tors. theta energy: -70.112 Dist. restrs. and SS energy: -136.800 (S_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: 213 Temperature: 1.100000 Total energy: -967.881480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.881480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.481480 (E_RNA) where: Base-Base interactions energy: -558.278 where: short stacking energy: -229.739 Base-Backbone interact. energy: -1.014 local terms energy: -277.189424 where: bonds (distance) C4'-P energy: -52.027 bonds (distance) P-C4' energy: -43.437 flat angles C4'-P-C4' energy: -64.661 flat angles P-C4'-P energy: -41.454 tors. eta vs tors. theta energy: -75.610 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -830.561894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.561894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.961894 (E_RNA) where: Base-Base interactions energy: -466.761 where: short stacking energy: -210.775 Base-Backbone interact. energy: -0.661 local terms energy: -233.539396 where: bonds (distance) C4'-P energy: -38.613 bonds (distance) P-C4' energy: -41.321 flat angles C4'-P-C4' energy: -49.854 flat angles P-C4'-P energy: -39.213 tors. eta vs tors. theta energy: -64.539 Dist. restrs. and SS energy: -129.600 (S_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: 213 Temperature: 1.200000 Total energy: -843.272269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.272269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.472269 (E_RNA) where: Base-Base interactions energy: -454.970 where: short stacking energy: -190.352 Base-Backbone interact. energy: -0.137 local terms energy: -251.365180 where: bonds (distance) C4'-P energy: -56.596 bonds (distance) P-C4' energy: -52.517 flat angles C4'-P-C4' energy: -56.943 flat angles P-C4'-P energy: -36.210 tors. eta vs tors. theta energy: -49.100 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: 8, replica: 2 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -788.094518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.094518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.894518 (E_RNA) where: Base-Base interactions energy: -437.658 where: short stacking energy: -193.220 Base-Backbone interact. energy: -0.531 local terms energy: -216.705469 where: bonds (distance) C4'-P energy: -43.969 bonds (distance) P-C4' energy: -46.914 flat angles C4'-P-C4' energy: -45.928 flat angles P-C4'-P energy: -24.217 tors. eta vs tors. theta energy: -55.678 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -791.771283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.771283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.771283 (E_RNA) where: Base-Base interactions energy: -427.706 where: short stacking energy: -191.273 Base-Backbone interact. energy: 2.723 local terms energy: -231.789062 where: bonds (distance) C4'-P energy: -49.841 bonds (distance) P-C4' energy: -51.211 flat angles C4'-P-C4' energy: -51.341 flat angles P-C4'-P energy: -25.495 tors. eta vs tors. theta energy: -53.900 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: 213 Temperature: 1.350000 Total energy: -756.813376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.813376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.613376 (E_RNA) where: Base-Base interactions energy: -411.661 where: short stacking energy: -166.440 Base-Backbone interact. energy: -1.559 local terms energy: -210.393614 where: bonds (distance) C4'-P energy: -45.787 bonds (distance) P-C4' energy: -41.068 flat angles C4'-P-C4' energy: -49.461 flat angles P-C4'-P energy: -31.227 tors. eta vs tors. theta energy: -42.851 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -1093.898241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.898241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.898241 (E_RNA) where: Base-Base interactions energy: -644.214 where: short stacking energy: -264.600 Base-Backbone interact. energy: 1.465 local terms energy: -316.149469 where: bonds (distance) C4'-P energy: -63.186 bonds (distance) P-C4' energy: -60.034 flat angles C4'-P-C4' energy: -67.569 flat angles P-C4'-P energy: -44.420 tors. eta vs tors. theta energy: -80.940 Dist. restrs. and SS energy: -135.000 (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: 214 Temperature: 0.950000 Total energy: -1078.515877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.515877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.715877 (E_RNA) where: Base-Base interactions energy: -651.508 where: short stacking energy: -262.036 Base-Backbone interact. energy: -1.714 local terms energy: -288.494031 where: bonds (distance) C4'-P energy: -52.046 bonds (distance) P-C4' energy: -60.894 flat angles C4'-P-C4' energy: -60.846 flat angles P-C4'-P energy: -37.352 tors. eta vs tors. theta energy: -77.355 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: 3, replica: 7 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -1027.201689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.201689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.001689 (E_RNA) where: Base-Base interactions energy: -613.097 where: short stacking energy: -265.897 Base-Backbone interact. energy: -1.894 local terms energy: -279.010401 where: bonds (distance) C4'-P energy: -56.671 bonds (distance) P-C4' energy: -46.881 flat angles C4'-P-C4' energy: -58.885 flat angles P-C4'-P energy: -37.834 tors. eta vs tors. theta energy: -78.740 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: 4, replica: 5 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -925.788762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.788762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.988762 (E_RNA) where: Base-Base interactions energy: -527.171 where: short stacking energy: -242.206 Base-Backbone interact. energy: -0.720 local terms energy: -261.098028 where: bonds (distance) C4'-P energy: -53.851 bonds (distance) P-C4' energy: -56.336 flat angles C4'-P-C4' energy: -59.074 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -68.711 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: 5, replica: 1 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -970.682637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.682637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.282637 (E_RNA) where: Base-Base interactions energy: -573.731 where: short stacking energy: -237.646 Base-Backbone interact. energy: 0.039 local terms energy: -265.589893 where: bonds (distance) C4'-P energy: -50.231 bonds (distance) P-C4' energy: -52.966 flat angles C4'-P-C4' energy: -58.765 flat angles P-C4'-P energy: -35.663 tors. eta vs tors. theta energy: -67.965 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -850.249753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.249753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.449753 (E_RNA) where: Base-Base interactions energy: -464.580 where: short stacking energy: -196.820 Base-Backbone interact. energy: -4.029 local terms energy: -244.840417 where: bonds (distance) C4'-P energy: -46.023 bonds (distance) P-C4' energy: -53.054 flat angles C4'-P-C4' energy: -56.478 flat angles P-C4'-P energy: -30.179 tors. eta vs tors. theta energy: -59.106 Dist. restrs. and SS energy: -136.800 (S_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: 214 Temperature: 1.200000 Total energy: -876.715405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.715405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.515405 (E_RNA) where: Base-Base interactions energy: -488.847 where: short stacking energy: -229.103 Base-Backbone interact. energy: 0.777 local terms energy: -255.445049 where: bonds (distance) C4'-P energy: -46.024 bonds (distance) P-C4' energy: -50.317 flat angles C4'-P-C4' energy: -55.273 flat angles P-C4'-P energy: -36.980 tors. eta vs tors. theta energy: -66.851 Dist. restrs. and SS energy: -133.200 (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: 214 Temperature: 1.250000 Total energy: -823.704808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.704808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.504808 (E_RNA) where: Base-Base interactions energy: -447.086 where: short stacking energy: -195.822 Base-Backbone interact. energy: -1.862 local terms energy: -241.556411 where: bonds (distance) C4'-P energy: -53.490 bonds (distance) P-C4' energy: -47.191 flat angles C4'-P-C4' energy: -50.103 flat angles P-C4'-P energy: -31.100 tors. eta vs tors. theta energy: -59.673 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -777.691691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.691691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.891691 (E_RNA) where: Base-Base interactions energy: -426.476 where: short stacking energy: -179.342 Base-Backbone interact. energy: -0.223 local terms energy: -214.192455 where: bonds (distance) C4'-P energy: -41.174 bonds (distance) P-C4' energy: -36.487 flat angles C4'-P-C4' energy: -49.919 flat angles P-C4'-P energy: -39.543 tors. eta vs tors. theta energy: -47.069 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -759.921394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.921394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.121394 (E_RNA) where: Base-Base interactions energy: -428.565 where: short stacking energy: -168.012 Base-Backbone interact. energy: -0.952 local terms energy: -193.605355 where: bonds (distance) C4'-P energy: -39.502 bonds (distance) P-C4' energy: -44.551 flat angles C4'-P-C4' energy: -36.186 flat angles P-C4'-P energy: -28.327 tors. eta vs tors. theta energy: -45.039 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: 1, replica: 9 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -1093.260247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.260247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.460247 (E_RNA) where: Base-Base interactions energy: -666.976 where: short stacking energy: -251.092 Base-Backbone interact. energy: -0.256 local terms energy: -289.227584 where: bonds (distance) C4'-P energy: -60.329 bonds (distance) P-C4' energy: -54.866 flat angles C4'-P-C4' energy: -55.982 flat angles P-C4'-P energy: -41.210 tors. eta vs tors. theta energy: -76.840 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: 4 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -1077.008709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.008709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.008709 (E_RNA) where: Base-Base interactions energy: -652.742 where: short stacking energy: -258.479 Base-Backbone interact. energy: -0.600 local terms energy: -288.666769 where: bonds (distance) C4'-P energy: -50.193 bonds (distance) P-C4' energy: -64.185 flat angles C4'-P-C4' energy: -62.262 flat angles P-C4'-P energy: -38.267 tors. eta vs tors. theta energy: -73.760 Dist. restrs. and SS energy: -135.000 (S_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: 215 Temperature: 1.000000 Total energy: -1025.062243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.062243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.862243 (E_RNA) where: Base-Base interactions energy: -590.636 where: short stacking energy: -241.524 Base-Backbone interact. energy: -0.952 local terms energy: -300.274872 where: bonds (distance) C4'-P energy: -56.506 bonds (distance) P-C4' energy: -61.332 flat angles C4'-P-C4' energy: -64.683 flat angles P-C4'-P energy: -41.301 tors. eta vs tors. theta energy: -76.452 Dist. restrs. and SS energy: -133.200 (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: 215 Temperature: 1.050000 Total energy: -983.394119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.394119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.394119 (E_RNA) where: Base-Base interactions energy: -559.481 where: short stacking energy: -230.453 Base-Backbone interact. energy: -1.117 local terms energy: -287.796201 where: bonds (distance) C4'-P energy: -54.331 bonds (distance) P-C4' energy: -55.340 flat angles C4'-P-C4' energy: -59.702 flat angles P-C4'-P energy: -48.562 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: 5 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -887.932177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.932177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.732177 (E_RNA) where: Base-Base interactions energy: -496.423 where: short stacking energy: -227.712 Base-Backbone interact. energy: -1.372 local terms energy: -256.937038 where: bonds (distance) C4'-P energy: -47.494 bonds (distance) P-C4' energy: -46.013 flat angles C4'-P-C4' energy: -60.301 flat angles P-C4'-P energy: -35.814 tors. eta vs tors. theta energy: -67.315 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: 6, replica: 10 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -850.798597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.798597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.798597 (E_RNA) where: Base-Base interactions energy: -459.251 where: short stacking energy: -201.212 Base-Backbone interact. energy: -0.361 local terms energy: -256.186611 where: bonds (distance) C4'-P energy: -51.371 bonds (distance) P-C4' energy: -48.071 flat angles C4'-P-C4' energy: -66.240 flat angles P-C4'-P energy: -37.141 tors. eta vs tors. theta energy: -53.363 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: 7, replica: 2 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -852.795098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.795098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.795098 (E_RNA) where: Base-Base interactions energy: -486.520 where: short stacking energy: -223.896 Base-Backbone interact. energy: 7.732 local terms energy: -239.007123 where: bonds (distance) C4'-P energy: -46.342 bonds (distance) P-C4' energy: -43.804 flat angles C4'-P-C4' energy: -52.610 flat angles P-C4'-P energy: -33.904 tors. eta vs tors. theta energy: -62.347 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: 8, replica: 6 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -824.624665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.624665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.424665 (E_RNA) where: Base-Base interactions energy: -450.884 where: short stacking energy: -199.352 Base-Backbone interact. energy: -0.877 local terms energy: -239.663666 where: bonds (distance) C4'-P energy: -54.599 bonds (distance) P-C4' energy: -46.374 flat angles C4'-P-C4' energy: -47.729 flat angles P-C4'-P energy: -33.504 tors. eta vs tors. theta energy: -57.459 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: 9, replica: 8 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -756.894634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.894634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.294634 (E_RNA) where: Base-Base interactions energy: -381.656 where: short stacking energy: -162.558 Base-Backbone interact. energy: -0.019 local terms energy: -245.620255 where: bonds (distance) C4'-P energy: -54.185 bonds (distance) P-C4' energy: -47.994 flat angles C4'-P-C4' energy: -61.134 flat angles P-C4'-P energy: -34.931 tors. eta vs tors. theta energy: -47.377 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: 10, replica: 3 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -768.315611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.315611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.715611 (E_RNA) where: Base-Base interactions energy: -410.437 where: short stacking energy: -166.485 Base-Backbone interact. energy: 2.116 local terms energy: -230.395076 where: bonds (distance) C4'-P energy: -35.464 bonds (distance) P-C4' energy: -57.481 flat angles C4'-P-C4' energy: -48.901 flat angles P-C4'-P energy: -37.345 tors. eta vs tors. theta energy: -51.205 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -1091.370017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.370017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.370017 (E_RNA) where: Base-Base interactions energy: -671.038 where: short stacking energy: -272.207 Base-Backbone interact. energy: -0.282 local terms energy: -285.049454 where: bonds (distance) C4'-P energy: -49.047 bonds (distance) P-C4' energy: -58.747 flat angles C4'-P-C4' energy: -61.878 flat angles P-C4'-P energy: -40.879 tors. eta vs tors. theta energy: -74.499 Dist. restrs. and SS energy: -135.000 (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: 216 Temperature: 0.950000 Total energy: -1078.342909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.342909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.342909 (E_RNA) where: Base-Base interactions energy: -646.950 where: short stacking energy: -270.185 Base-Backbone interact. energy: 1.481 local terms energy: -297.873588 where: bonds (distance) C4'-P energy: -54.952 bonds (distance) P-C4' energy: -59.347 flat angles C4'-P-C4' energy: -63.373 flat angles P-C4'-P energy: -39.650 tors. eta vs tors. theta energy: -80.552 Dist. restrs. and SS energy: -135.000 (S_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: 216 Temperature: 1.000000 Total energy: -1032.197847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.197847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.997847 (E_RNA) where: Base-Base interactions energy: -614.915 where: short stacking energy: -264.383 Base-Backbone interact. energy: -1.265 local terms energy: -282.817964 where: bonds (distance) C4'-P energy: -49.991 bonds (distance) P-C4' energy: -59.830 flat angles C4'-P-C4' energy: -60.583 flat angles P-C4'-P energy: -31.644 tors. eta vs tors. theta energy: -80.771 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: 4, replica: 7 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -997.166291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.166291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.366291 (E_RNA) where: Base-Base interactions energy: -585.714 where: short stacking energy: -237.119 Base-Backbone interact. energy: -0.122 local terms energy: -274.530037 where: bonds (distance) C4'-P energy: -52.602 bonds (distance) P-C4' energy: -58.336 flat angles C4'-P-C4' energy: -52.318 flat angles P-C4'-P energy: -40.621 tors. eta vs tors. theta energy: -70.653 Dist. restrs. and SS energy: -136.800 (S_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: 216 Temperature: 1.100000 Total energy: -898.055581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.055581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.055581 (E_RNA) where: Base-Base interactions energy: -520.721 where: short stacking energy: -223.280 Base-Backbone interact. energy: -1.018 local terms energy: -250.315768 where: bonds (distance) C4'-P energy: -43.349 bonds (distance) P-C4' energy: -47.733 flat angles C4'-P-C4' energy: -55.254 flat angles P-C4'-P energy: -39.945 tors. eta vs tors. theta energy: -64.035 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: 10 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -887.703225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.703225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.903225 (E_RNA) where: Base-Base interactions energy: -483.677 where: short stacking energy: -211.748 Base-Backbone interact. energy: -0.673 local terms energy: -266.553066 where: bonds (distance) C4'-P energy: -53.974 bonds (distance) P-C4' energy: -59.169 flat angles C4'-P-C4' energy: -51.139 flat angles P-C4'-P energy: -34.970 tors. eta vs tors. theta energy: -67.301 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: 7, replica: 6 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -828.183452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.183452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.383452 (E_RNA) where: Base-Base interactions energy: -448.740 where: short stacking energy: -188.397 Base-Backbone interact. energy: -1.508 local terms energy: -241.134558 where: bonds (distance) C4'-P energy: -49.825 bonds (distance) P-C4' energy: -59.081 flat angles C4'-P-C4' energy: -48.429 flat angles P-C4'-P energy: -32.847 tors. eta vs tors. theta energy: -50.952 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: 8, replica: 2 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -795.647518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.647518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.647518 (E_RNA) where: Base-Base interactions energy: -440.695 where: short stacking energy: -176.399 Base-Backbone interact. energy: -0.624 local terms energy: -219.328418 where: bonds (distance) C4'-P energy: -45.642 bonds (distance) P-C4' energy: -44.968 flat angles C4'-P-C4' energy: -51.129 flat angles P-C4'-P energy: -31.377 tors. eta vs tors. theta energy: -46.211 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: 3 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -761.220316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.220316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.820316 (E_RNA) where: Base-Base interactions energy: -425.401 where: short stacking energy: -170.460 Base-Backbone interact. energy: -0.524 local terms energy: -203.895312 where: bonds (distance) C4'-P energy: -48.400 bonds (distance) P-C4' energy: -45.185 flat angles C4'-P-C4' energy: -32.768 flat angles P-C4'-P energy: -35.306 tors. eta vs tors. theta energy: -42.236 Dist. restrs. and SS energy: -131.400 (S_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: 216 Temperature: 1.350000 Total energy: -738.020305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.020305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.620305 (E_RNA) where: Base-Base interactions energy: -401.970 where: short stacking energy: -168.766 Base-Backbone interact. energy: 1.753 local terms energy: -206.403251 where: bonds (distance) C4'-P energy: -50.841 bonds (distance) P-C4' energy: -36.015 flat angles C4'-P-C4' energy: -48.125 flat angles P-C4'-P energy: -33.967 tors. eta vs tors. theta energy: -37.455 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: 1, replica: 4 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -1081.569113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.569113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.569113 (E_RNA) where: Base-Base interactions energy: -648.308 where: short stacking energy: -254.656 Base-Backbone interact. energy: -2.560 local terms energy: -295.701125 where: bonds (distance) C4'-P energy: -58.762 bonds (distance) P-C4' energy: -53.751 flat angles C4'-P-C4' energy: -62.816 flat angles P-C4'-P energy: -45.043 tors. eta vs tors. theta energy: -75.330 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: 9 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -1079.578507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.578507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.778507 (E_RNA) where: Base-Base interactions energy: -659.856 where: short stacking energy: -264.925 Base-Backbone interact. energy: 2.837 local terms energy: -285.760075 where: bonds (distance) C4'-P energy: -49.475 bonds (distance) P-C4' energy: -53.818 flat angles C4'-P-C4' energy: -62.116 flat angles P-C4'-P energy: -41.865 tors. eta vs tors. theta energy: -78.485 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: 3, replica: 1 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -1051.444059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.444059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.244059 (E_RNA) where: Base-Base interactions energy: -628.386 where: short stacking energy: -257.721 Base-Backbone interact. energy: 1.241 local terms energy: -291.099141 where: bonds (distance) C4'-P energy: -39.558 bonds (distance) P-C4' energy: -51.995 flat angles C4'-P-C4' energy: -66.914 flat angles P-C4'-P energy: -46.448 tors. eta vs tors. theta energy: -86.184 Dist. restrs. and SS energy: -133.200 (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: 217 Temperature: 1.050000 Total energy: -1009.163531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.163531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.363531 (E_RNA) where: Base-Base interactions energy: -587.699 where: short stacking energy: -262.219 Base-Backbone interact. energy: -0.603 local terms energy: -284.061509 where: bonds (distance) C4'-P energy: -49.012 bonds (distance) P-C4' energy: -53.582 flat angles C4'-P-C4' energy: -59.990 flat angles P-C4'-P energy: -42.281 tors. eta vs tors. theta energy: -79.197 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: 5, replica: 5 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -874.900984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.900984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.900984 (E_RNA) where: Base-Base interactions energy: -465.507 where: short stacking energy: -209.555 Base-Backbone interact. energy: -1.214 local terms energy: -273.180198 where: bonds (distance) C4'-P energy: -52.333 bonds (distance) P-C4' energy: -52.823 flat angles C4'-P-C4' energy: -55.523 flat angles P-C4'-P energy: -44.605 tors. eta vs tors. theta energy: -67.895 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: 6, replica: 6 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -894.642756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.642756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.842756 (E_RNA) where: Base-Base interactions energy: -503.478 where: short stacking energy: -220.271 Base-Backbone interact. energy: -0.714 local terms energy: -253.650988 where: bonds (distance) C4'-P energy: -51.488 bonds (distance) P-C4' energy: -51.869 flat angles C4'-P-C4' energy: -62.332 flat angles P-C4'-P energy: -26.900 tors. eta vs tors. theta energy: -61.062 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -858.559617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.559617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.759617 (E_RNA) where: Base-Base interactions energy: -475.232 where: short stacking energy: -212.782 Base-Backbone interact. energy: -0.973 local terms energy: -245.554232 where: bonds (distance) C4'-P energy: -49.297 bonds (distance) P-C4' energy: -44.182 flat angles C4'-P-C4' energy: -55.925 flat angles P-C4'-P energy: -37.187 tors. eta vs tors. theta energy: -58.964 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: 8, replica: 3 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -786.888478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.888478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.688478 (E_RNA) where: Base-Base interactions energy: -420.227 where: short stacking energy: -182.116 Base-Backbone interact. energy: -0.242 local terms energy: -233.219104 where: bonds (distance) C4'-P energy: -49.062 bonds (distance) P-C4' energy: -56.236 flat angles C4'-P-C4' energy: -54.945 flat angles P-C4'-P energy: -33.993 tors. eta vs tors. theta energy: -38.984 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: 9, replica: 2 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -758.633224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.633224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.633224 (E_RNA) where: Base-Base interactions energy: -409.905 where: short stacking energy: -181.142 Base-Backbone interact. energy: -0.034 local terms energy: -213.694327 where: bonds (distance) C4'-P energy: -39.829 bonds (distance) P-C4' energy: -26.912 flat angles C4'-P-C4' energy: -51.187 flat angles P-C4'-P energy: -37.475 tors. eta vs tors. theta energy: -58.291 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: 10, replica: 8 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -747.440028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.440028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.440028 (E_RNA) where: Base-Base interactions energy: -384.806 where: short stacking energy: -159.715 Base-Backbone interact. energy: 0.462 local terms energy: -228.096329 where: bonds (distance) C4'-P energy: -39.402 bonds (distance) P-C4' energy: -50.274 flat angles C4'-P-C4' energy: -51.052 flat angles P-C4'-P energy: -37.470 tors. eta vs tors. theta energy: -49.898 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: 1, replica: 9 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -1084.748318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.748318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.748318 (E_RNA) where: Base-Base interactions energy: -659.983 where: short stacking energy: -269.692 Base-Backbone interact. energy: 1.166 local terms energy: -290.931545 where: bonds (distance) C4'-P energy: -49.388 bonds (distance) P-C4' energy: -60.944 flat angles C4'-P-C4' energy: -61.241 flat angles P-C4'-P energy: -44.771 tors. eta vs tors. theta energy: -74.588 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: 4 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -1071.710865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.710865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.310865 (E_RNA) where: Base-Base interactions energy: -654.111 where: short stacking energy: -264.418 Base-Backbone interact. energy: -2.142 local terms energy: -284.058595 where: bonds (distance) C4'-P energy: -55.274 bonds (distance) P-C4' energy: -41.520 flat angles C4'-P-C4' energy: -66.779 flat angles P-C4'-P energy: -45.791 tors. eta vs tors. theta energy: -74.695 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: 3, replica: 7 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -1026.721311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.721311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.721311 (E_RNA) where: Base-Base interactions energy: -603.406 where: short stacking energy: -259.464 Base-Backbone interact. energy: -2.205 local terms energy: -286.110558 where: bonds (distance) C4'-P energy: -38.933 bonds (distance) P-C4' energy: -57.730 flat angles C4'-P-C4' energy: -56.404 flat angles P-C4'-P energy: -42.038 tors. eta vs tors. theta energy: -91.005 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: 4, replica: 1 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -1005.518736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.518736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.518736 (E_RNA) where: Base-Base interactions energy: -605.953 where: short stacking energy: -246.740 Base-Backbone interact. energy: -0.618 local terms energy: -263.947166 where: bonds (distance) C4'-P energy: -45.770 bonds (distance) P-C4' energy: -41.102 flat angles C4'-P-C4' energy: -65.702 flat angles P-C4'-P energy: -40.642 tors. eta vs tors. theta energy: -70.731 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: 5, replica: 6 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -917.621328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.621328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.621328 (E_RNA) where: Base-Base interactions energy: -523.897 where: short stacking energy: -236.611 Base-Backbone interact. energy: -1.761 local terms energy: -256.963483 where: bonds (distance) C4'-P energy: -53.347 bonds (distance) P-C4' energy: -50.756 flat angles C4'-P-C4' energy: -56.251 flat angles P-C4'-P energy: -29.346 tors. eta vs tors. theta energy: -67.264 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: 6, replica: 5 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -877.370898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.370898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.570898 (E_RNA) where: Base-Base interactions energy: -479.625 where: short stacking energy: -215.392 Base-Backbone interact. energy: 1.363 local terms energy: -262.309141 where: bonds (distance) C4'-P energy: -54.910 bonds (distance) P-C4' energy: -50.071 flat angles C4'-P-C4' energy: -51.339 flat angles P-C4'-P energy: -40.649 tors. eta vs tors. theta energy: -65.340 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: 7, replica: 3 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -824.484243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.484243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.284243 (E_RNA) where: Base-Base interactions energy: -434.882 where: short stacking energy: -187.380 Base-Backbone interact. energy: -0.972 local terms energy: -255.429473 where: bonds (distance) C4'-P energy: -55.377 bonds (distance) P-C4' energy: -56.863 flat angles C4'-P-C4' energy: -49.211 flat angles P-C4'-P energy: -37.763 tors. eta vs tors. theta energy: -56.216 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: 8, replica: 10 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -790.110827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.110827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.310827 (E_RNA) where: Base-Base interactions energy: -435.010 where: short stacking energy: -194.892 Base-Backbone interact. energy: -0.915 local terms energy: -217.385399 where: bonds (distance) C4'-P energy: -50.873 bonds (distance) P-C4' energy: -50.282 flat angles C4'-P-C4' energy: -43.986 flat angles P-C4'-P energy: -19.280 tors. eta vs tors. theta energy: -52.963 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: 9, replica: 2 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -787.290567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.290567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.290567 (E_RNA) where: Base-Base interactions energy: -443.013 where: short stacking energy: -171.687 Base-Backbone interact. energy: 0.259 local terms energy: -209.536360 where: bonds (distance) C4'-P energy: -41.694 bonds (distance) P-C4' energy: -48.702 flat angles C4'-P-C4' energy: -55.672 flat angles P-C4'-P energy: -27.481 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: 8 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -742.012488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.012488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.012488 (E_RNA) where: Base-Base interactions energy: -395.205 where: short stacking energy: -172.464 Base-Backbone interact. energy: -1.123 local terms energy: -210.684434 where: bonds (distance) C4'-P energy: -39.062 bonds (distance) P-C4' energy: -49.049 flat angles C4'-P-C4' energy: -48.277 flat angles P-C4'-P energy: -27.484 tors. eta vs tors. theta energy: -46.811 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: 1, replica: 9 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -1094.779123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.779123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.979123 (E_RNA) where: Base-Base interactions energy: -661.872 where: short stacking energy: -281.436 Base-Backbone interact. energy: -0.453 local terms energy: -295.654280 where: bonds (distance) C4'-P energy: -52.178 bonds (distance) P-C4' energy: -54.824 flat angles C4'-P-C4' energy: -63.240 flat angles P-C4'-P energy: -39.759 tors. eta vs tors. theta energy: -85.654 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: 4 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -1081.765028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.765028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.765028 (E_RNA) where: Base-Base interactions energy: -655.623 where: short stacking energy: -247.283 Base-Backbone interact. energy: -3.025 local terms energy: -288.117296 where: bonds (distance) C4'-P energy: -50.999 bonds (distance) P-C4' energy: -59.222 flat angles C4'-P-C4' energy: -67.574 flat angles P-C4'-P energy: -43.153 tors. eta vs tors. theta energy: -67.170 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: 3, replica: 7 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -1036.022229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.022229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.022229 (E_RNA) where: Base-Base interactions energy: -599.226 where: short stacking energy: -255.805 Base-Backbone interact. energy: -0.350 local terms energy: -301.446515 where: bonds (distance) C4'-P energy: -59.936 bonds (distance) P-C4' energy: -61.645 flat angles C4'-P-C4' energy: -56.990 flat angles P-C4'-P energy: -37.180 tors. eta vs tors. theta energy: -85.695 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: 4, replica: 1 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -996.968270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.968270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.968270 (E_RNA) where: Base-Base interactions energy: -601.755 where: short stacking energy: -254.453 Base-Backbone interact. energy: -1.518 local terms energy: -258.695280 where: bonds (distance) C4'-P energy: -51.389 bonds (distance) P-C4' energy: -43.699 flat angles C4'-P-C4' energy: -60.463 flat angles P-C4'-P energy: -28.673 tors. eta vs tors. theta energy: -74.471 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: 219 Temperature: 1.100000 Total energy: -894.369904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.369904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.369904 (E_RNA) where: Base-Base interactions energy: -500.236 where: short stacking energy: -220.785 Base-Backbone interact. energy: -0.094 local terms energy: -259.040057 where: bonds (distance) C4'-P energy: -55.446 bonds (distance) P-C4' energy: -46.375 flat angles C4'-P-C4' energy: -53.335 flat angles P-C4'-P energy: -42.612 tors. eta vs tors. theta energy: -61.270 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: 6, replica: 5 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -866.055216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.055216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.655216 (E_RNA) where: Base-Base interactions energy: -490.111 where: short stacking energy: -222.131 Base-Backbone interact. energy: 0.902 local terms energy: -245.446671 where: bonds (distance) C4'-P energy: -54.663 bonds (distance) P-C4' energy: -37.436 flat angles C4'-P-C4' energy: -53.042 flat angles P-C4'-P energy: -38.592 tors. eta vs tors. theta energy: -61.714 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -817.492537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.492537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.292537 (E_RNA) where: Base-Base interactions energy: -439.323 where: short stacking energy: -186.057 Base-Backbone interact. energy: -0.977 local terms energy: -243.992546 where: bonds (distance) C4'-P energy: -53.100 bonds (distance) P-C4' energy: -55.339 flat angles C4'-P-C4' energy: -41.899 flat angles P-C4'-P energy: -38.320 tors. eta vs tors. theta energy: -55.335 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: 8, replica: 2 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -790.692103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.692103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.292103 (E_RNA) where: Base-Base interactions energy: -449.217 where: short stacking energy: -181.177 Base-Backbone interact. energy: 2.582 local terms energy: -212.656907 where: bonds (distance) C4'-P energy: -46.342 bonds (distance) P-C4' energy: -38.986 flat angles C4'-P-C4' energy: -51.121 flat angles P-C4'-P energy: -28.004 tors. eta vs tors. theta energy: -48.204 Dist. restrs. and SS energy: -131.400 (S_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: 219 Temperature: 1.300000 Total energy: -739.835297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.835297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.835297 (E_RNA) where: Base-Base interactions energy: -394.648 where: short stacking energy: -164.047 Base-Backbone interact. energy: -0.874 local terms energy: -209.312964 where: bonds (distance) C4'-P energy: -44.890 bonds (distance) P-C4' energy: -46.597 flat angles C4'-P-C4' energy: -46.872 flat angles P-C4'-P energy: -25.477 tors. eta vs tors. theta energy: -45.477 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: 10, replica: 8 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -759.203784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.203784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.403784 (E_RNA) where: Base-Base interactions energy: -421.046 where: short stacking energy: -176.446 Base-Backbone interact. energy: -0.596 local terms energy: -200.762227 where: bonds (distance) C4'-P energy: -30.653 bonds (distance) P-C4' energy: -54.916 flat angles C4'-P-C4' energy: -38.916 flat angles P-C4'-P energy: -32.016 tors. eta vs tors. theta energy: -44.261 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: 1, replica: 9 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -1102.291883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.291883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.091883 (E_RNA) where: Base-Base interactions energy: -672.952 where: short stacking energy: -278.728 Base-Backbone interact. energy: -1.979 local terms energy: -294.161119 where: bonds (distance) C4'-P energy: -54.749 bonds (distance) P-C4' energy: -60.072 flat angles C4'-P-C4' energy: -59.453 flat angles P-C4'-P energy: -37.592 tors. eta vs tors. theta energy: -82.295 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: 2, replica: 4 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -1059.112603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.112603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.112603 (E_RNA) where: Base-Base interactions energy: -638.431 where: short stacking energy: -253.912 Base-Backbone interact. energy: -1.460 local terms energy: -284.222271 where: bonds (distance) C4'-P energy: -51.044 bonds (distance) P-C4' energy: -57.407 flat angles C4'-P-C4' energy: -61.048 flat angles P-C4'-P energy: -41.759 tors. eta vs tors. theta energy: -72.965 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: 3, replica: 1 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -1009.315055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.315055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.515055 (E_RNA) where: Base-Base interactions energy: -607.809 where: short stacking energy: -255.835 Base-Backbone interact. energy: -1.432 local terms energy: -263.274143 where: bonds (distance) C4'-P energy: -49.315 bonds (distance) P-C4' energy: -40.896 flat angles C4'-P-C4' energy: -61.455 flat angles P-C4'-P energy: -39.380 tors. eta vs tors. theta energy: -72.228 Dist. restrs. and SS energy: -136.800 (S_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: 220 Temperature: 1.050000 Total energy: -1022.174919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.174919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.174919 (E_RNA) where: Base-Base interactions energy: -588.950 where: short stacking energy: -253.841 Base-Backbone interact. energy: -1.300 local terms energy: -296.924970 where: bonds (distance) C4'-P energy: -40.719 bonds (distance) P-C4' energy: -60.860 flat angles C4'-P-C4' energy: -60.956 flat angles P-C4'-P energy: -47.733 tors. eta vs tors. theta energy: -86.657 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: 5, replica: 6 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -886.407846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.407846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.207846 (E_RNA) where: Base-Base interactions energy: -489.294 where: short stacking energy: -207.009 Base-Backbone interact. energy: -0.940 local terms energy: -262.974476 where: bonds (distance) C4'-P energy: -53.145 bonds (distance) P-C4' energy: -51.558 flat angles C4'-P-C4' energy: -65.959 flat angles P-C4'-P energy: -37.111 tors. eta vs tors. theta energy: -55.201 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: 6, replica: 5 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -862.059547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.059547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.259547 (E_RNA) where: Base-Base interactions energy: -462.018 where: short stacking energy: -207.594 Base-Backbone interact. energy: -0.442 local terms energy: -262.799412 where: bonds (distance) C4'-P energy: -54.055 bonds (distance) P-C4' energy: -55.066 flat angles C4'-P-C4' energy: -56.391 flat angles P-C4'-P energy: -43.444 tors. eta vs tors. theta energy: -53.844 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: 7, replica: 2 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -818.746358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.746358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.546358 (E_RNA) where: Base-Base interactions energy: -442.171 where: short stacking energy: -200.749 Base-Backbone interact. energy: -1.245 local terms energy: -242.131041 where: bonds (distance) C4'-P energy: -49.374 bonds (distance) P-C4' energy: -47.739 flat angles C4'-P-C4' energy: -56.876 flat angles P-C4'-P energy: -34.382 tors. eta vs tors. theta energy: -53.761 Dist. restrs. and SS energy: -133.200 (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: 220 Temperature: 1.250000 Total energy: -808.380316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.380316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.980316 (E_RNA) where: Base-Base interactions energy: -448.322 where: short stacking energy: -195.392 Base-Backbone interact. energy: 2.070 local terms energy: -230.728406 where: bonds (distance) C4'-P energy: -30.793 bonds (distance) P-C4' energy: -48.241 flat angles C4'-P-C4' energy: -55.132 flat angles P-C4'-P energy: -33.426 tors. eta vs tors. theta energy: -63.137 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -750.658403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.658403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.458403 (E_RNA) where: Base-Base interactions energy: -401.168 where: short stacking energy: -173.561 Base-Backbone interact. energy: -0.952 local terms energy: -215.337631 where: bonds (distance) C4'-P energy: -38.687 bonds (distance) P-C4' energy: -44.793 flat angles C4'-P-C4' energy: -47.502 flat angles P-C4'-P energy: -37.831 tors. eta vs tors. theta energy: -46.525 Dist. restrs. and SS energy: -133.200 (S_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: 220 Temperature: 1.350000 Total energy: -760.348039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.348039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.948039 (E_RNA) where: Base-Base interactions energy: -415.202 where: short stacking energy: -184.554 Base-Backbone interact. energy: -0.645 local terms energy: -213.100650 where: bonds (distance) C4'-P energy: -48.634 bonds (distance) P-C4' energy: -46.573 flat angles C4'-P-C4' energy: -43.281 flat angles P-C4'-P energy: -25.028 tors. eta vs tors. theta energy: -49.585 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -1102.757983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.757983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.757983 (E_RNA) where: Base-Base interactions energy: -665.241 where: short stacking energy: -277.104 Base-Backbone interact. energy: 0.475 local terms energy: -302.992361 where: bonds (distance) C4'-P energy: -60.235 bonds (distance) P-C4' energy: -60.352 flat angles C4'-P-C4' energy: -59.756 flat angles P-C4'-P energy: -39.744 tors. eta vs tors. theta energy: -82.906 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: 2, replica: 4 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -1078.245121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.245121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.245121 (E_RNA) where: Base-Base interactions energy: -659.851 where: short stacking energy: -254.831 Base-Backbone interact. energy: -2.515 local terms energy: -280.879068 where: bonds (distance) C4'-P energy: -57.510 bonds (distance) P-C4' energy: -56.464 flat angles C4'-P-C4' energy: -59.537 flat angles P-C4'-P energy: -38.337 tors. eta vs tors. theta energy: -69.030 Dist. restrs. and SS energy: -135.000 (S_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: 221 Temperature: 1.000000 Total energy: -984.083155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.083155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.683155 (E_RNA) where: Base-Base interactions energy: -573.876 where: short stacking energy: -231.391 Base-Backbone interact. energy: -1.707 local terms energy: -277.100443 where: bonds (distance) C4'-P energy: -48.519 bonds (distance) P-C4' energy: -51.775 flat angles C4'-P-C4' energy: -62.554 flat angles P-C4'-P energy: -41.507 tors. eta vs tors. theta energy: -72.745 Dist. restrs. and SS energy: -131.400 (S_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: 221 Temperature: 1.050000 Total energy: -1005.066572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.066572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.666572 (E_RNA) where: Base-Base interactions energy: -600.514 where: short stacking energy: -256.052 Base-Backbone interact. energy: -1.487 local terms energy: -271.665313 where: bonds (distance) C4'-P energy: -49.793 bonds (distance) P-C4' energy: -54.681 flat angles C4'-P-C4' energy: -52.699 flat angles P-C4'-P energy: -38.400 tors. eta vs tors. theta energy: -76.091 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: 5, replica: 6 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -900.447281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.447281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.247281 (E_RNA) where: Base-Base interactions energy: -520.070 where: short stacking energy: -232.652 Base-Backbone interact. energy: 0.087 local terms energy: -247.264133 where: bonds (distance) C4'-P energy: -43.143 bonds (distance) P-C4' energy: -47.914 flat angles C4'-P-C4' energy: -54.594 flat angles P-C4'-P energy: -33.287 tors. eta vs tors. theta energy: -68.327 Dist. restrs. and SS energy: -133.200 (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: 221 Temperature: 1.150000 Total energy: -838.027647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.027647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.227647 (E_RNA) where: Base-Base interactions energy: -469.334 where: short stacking energy: -201.901 Base-Backbone interact. energy: -0.714 local terms energy: -231.179744 where: bonds (distance) C4'-P energy: -47.971 bonds (distance) P-C4' energy: -46.623 flat angles C4'-P-C4' energy: -54.385 flat angles P-C4'-P energy: -31.155 tors. eta vs tors. theta energy: -51.045 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: 7, replica: 5 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -817.073034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.073034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.073034 (E_RNA) where: Base-Base interactions energy: -449.877 where: short stacking energy: -199.603 Base-Backbone interact. energy: -0.980 local terms energy: -231.216338 where: bonds (distance) C4'-P energy: -45.260 bonds (distance) P-C4' energy: -49.531 flat angles C4'-P-C4' energy: -54.996 flat angles P-C4'-P energy: -33.131 tors. eta vs tors. theta energy: -48.298 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: 8, replica: 3 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -818.810586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.810586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.810586 (E_RNA) where: Base-Base interactions energy: -454.033 where: short stacking energy: -187.758 Base-Backbone interact. energy: -1.143 local terms energy: -228.633732 where: bonds (distance) C4'-P energy: -48.517 bonds (distance) P-C4' energy: -48.350 flat angles C4'-P-C4' energy: -44.645 flat angles P-C4'-P energy: -33.338 tors. eta vs tors. theta energy: -53.784 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -764.617492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.617492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.417492 (E_RNA) where: Base-Base interactions energy: -407.042 where: short stacking energy: -172.354 Base-Backbone interact. energy: -0.702 local terms energy: -223.673549 where: bonds (distance) C4'-P energy: -45.614 bonds (distance) P-C4' energy: -39.959 flat angles C4'-P-C4' energy: -50.831 flat angles P-C4'-P energy: -41.597 tors. eta vs tors. theta energy: -45.672 Dist. restrs. and SS energy: -133.200 (S_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: 221 Temperature: 1.350000 Total energy: -751.760861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.760861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.560861 (E_RNA) where: Base-Base interactions energy: -411.687 where: short stacking energy: -169.494 Base-Backbone interact. energy: 1.519 local terms energy: -208.393146 where: bonds (distance) C4'-P energy: -44.378 bonds (distance) P-C4' energy: -43.534 flat angles C4'-P-C4' energy: -45.537 flat angles P-C4'-P energy: -32.784 tors. eta vs tors. theta energy: -42.161 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -1091.387929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.387929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.587929 (E_RNA) where: Base-Base interactions energy: -669.827 where: short stacking energy: -263.905 Base-Backbone interact. energy: 1.082 local terms energy: -285.843096 where: bonds (distance) C4'-P energy: -52.341 bonds (distance) P-C4' energy: -52.184 flat angles C4'-P-C4' energy: -63.392 flat angles P-C4'-P energy: -43.918 tors. eta vs tors. theta energy: -74.009 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -1083.354425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.354425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.554425 (E_RNA) where: Base-Base interactions energy: -648.821 where: short stacking energy: -276.967 Base-Backbone interact. energy: -0.587 local terms energy: -297.146455 where: bonds (distance) C4'-P energy: -59.416 bonds (distance) P-C4' energy: -53.585 flat angles C4'-P-C4' energy: -70.079 flat angles P-C4'-P energy: -34.678 tors. eta vs tors. theta energy: -79.388 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: 3, replica: 7 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -1004.101842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.101842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.701842 (E_RNA) where: Base-Base interactions energy: -587.425 where: short stacking energy: -241.918 Base-Backbone interact. energy: -0.292 local terms energy: -284.984613 where: bonds (distance) C4'-P energy: -59.140 bonds (distance) P-C4' energy: -53.116 flat angles C4'-P-C4' energy: -57.176 flat angles P-C4'-P energy: -40.481 tors. eta vs tors. theta energy: -75.072 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: 4, replica: 1 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -986.828041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.828041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.028041 (E_RNA) where: Base-Base interactions energy: -592.743 where: short stacking energy: -228.430 Base-Backbone interact. energy: -2.540 local terms energy: -254.745194 where: bonds (distance) C4'-P energy: -49.000 bonds (distance) P-C4' energy: -46.222 flat angles C4'-P-C4' energy: -61.006 flat angles P-C4'-P energy: -35.729 tors. eta vs tors. theta energy: -62.788 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: 6 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -903.617493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.617493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.617493 (E_RNA) where: Base-Base interactions energy: -515.918 where: short stacking energy: -225.368 Base-Backbone interact. energy: -2.111 local terms energy: -250.587781 where: bonds (distance) C4'-P energy: -43.974 bonds (distance) P-C4' energy: -46.228 flat angles C4'-P-C4' energy: -57.052 flat angles P-C4'-P energy: -39.335 tors. eta vs tors. theta energy: -63.999 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: 6, replica: 2 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -897.254926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.254926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.454926 (E_RNA) where: Base-Base interactions energy: -519.809 where: short stacking energy: -224.086 Base-Backbone interact. energy: 0.035 local terms energy: -240.681602 where: bonds (distance) C4'-P energy: -49.927 bonds (distance) P-C4' energy: -39.930 flat angles C4'-P-C4' energy: -47.973 flat angles P-C4'-P energy: -39.975 tors. eta vs tors. theta energy: -62.876 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -837.301756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.301756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.301756 (E_RNA) where: Base-Base interactions energy: -465.573 where: short stacking energy: -197.130 Base-Backbone interact. energy: 1.312 local terms energy: -238.040857 where: bonds (distance) C4'-P energy: -49.516 bonds (distance) P-C4' energy: -38.708 flat angles C4'-P-C4' energy: -55.569 flat angles P-C4'-P energy: -33.007 tors. eta vs tors. theta energy: -61.240 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: 5 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -776.416984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.416984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.416984 (E_RNA) where: Base-Base interactions energy: -411.945 where: short stacking energy: -189.697 Base-Backbone interact. energy: 1.145 local terms energy: -230.617451 where: bonds (distance) C4'-P energy: -48.756 bonds (distance) P-C4' energy: -45.893 flat angles C4'-P-C4' energy: -57.855 flat angles P-C4'-P energy: -36.539 tors. eta vs tors. theta energy: -41.575 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: 9, replica: 10 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -790.360686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.360686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.360686 (E_RNA) where: Base-Base interactions energy: -431.147 where: short stacking energy: -176.237 Base-Backbone interact. energy: 0.931 local terms energy: -225.144344 where: bonds (distance) C4'-P energy: -44.422 bonds (distance) P-C4' energy: -39.852 flat angles C4'-P-C4' energy: -51.814 flat angles P-C4'-P energy: -37.354 tors. eta vs tors. theta energy: -51.702 Dist. restrs. and SS energy: -135.000 (S_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: 222 Temperature: 1.350000 Total energy: -774.745656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.745656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.945656 (E_RNA) where: Base-Base interactions energy: -411.044 where: short stacking energy: -176.863 Base-Backbone interact. energy: 0.001 local terms energy: -226.902906 where: bonds (distance) C4'-P energy: -52.880 bonds (distance) P-C4' energy: -54.397 flat angles C4'-P-C4' energy: -52.490 flat angles P-C4'-P energy: -28.882 tors. eta vs tors. theta energy: -38.254 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -1089.280274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.280274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.280274 (E_RNA) where: Base-Base interactions energy: -671.474 where: short stacking energy: -248.951 Base-Backbone interact. energy: -0.336 local terms energy: -282.470346 where: bonds (distance) C4'-P energy: -55.100 bonds (distance) P-C4' energy: -66.173 flat angles C4'-P-C4' energy: -58.181 flat angles P-C4'-P energy: -33.899 tors. eta vs tors. theta energy: -69.118 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: 2, replica: 9 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -1086.320873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.320873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.520873 (E_RNA) where: Base-Base interactions energy: -651.452 where: short stacking energy: -267.387 Base-Backbone interact. energy: -0.282 local terms energy: -297.787290 where: bonds (distance) C4'-P energy: -52.357 bonds (distance) P-C4' energy: -54.332 flat angles C4'-P-C4' energy: -64.153 flat angles P-C4'-P energy: -45.956 tors. eta vs tors. theta energy: -80.989 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: 223 Temperature: 1.000000 Total energy: -1020.037639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.037639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.237639 (E_RNA) where: Base-Base interactions energy: -600.761 where: short stacking energy: -254.944 Base-Backbone interact. energy: -1.476 local terms energy: -281.000068 where: bonds (distance) C4'-P energy: -47.106 bonds (distance) P-C4' energy: -44.467 flat angles C4'-P-C4' energy: -67.531 flat angles P-C4'-P energy: -42.198 tors. eta vs tors. theta energy: -79.698 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: 4, replica: 1 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -993.121198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.121198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.121198 (E_RNA) where: Base-Base interactions energy: -602.301 where: short stacking energy: -258.850 Base-Backbone interact. energy: -1.646 local terms energy: -254.174192 where: bonds (distance) C4'-P energy: -45.037 bonds (distance) P-C4' energy: -49.804 flat angles C4'-P-C4' energy: -53.787 flat angles P-C4'-P energy: -36.128 tors. eta vs tors. theta energy: -69.418 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: 5, replica: 6 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -935.771040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.771040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.771040 (E_RNA) where: Base-Base interactions energy: -537.028 where: short stacking energy: -242.133 Base-Backbone interact. energy: -2.568 local terms energy: -261.174582 where: bonds (distance) C4'-P energy: -36.579 bonds (distance) P-C4' energy: -51.352 flat angles C4'-P-C4' energy: -63.163 flat angles P-C4'-P energy: -36.765 tors. eta vs tors. theta energy: -73.316 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: 6, replica: 2 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -904.405754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.405754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.205754 (E_RNA) where: Base-Base interactions energy: -493.231 where: short stacking energy: -217.805 Base-Backbone interact. energy: 0.421 local terms energy: -278.396569 where: bonds (distance) C4'-P energy: -54.936 bonds (distance) P-C4' energy: -51.856 flat angles C4'-P-C4' energy: -56.960 flat angles P-C4'-P energy: -41.596 tors. eta vs tors. theta energy: -73.049 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: 7, replica: 3 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -844.353867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.353867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.753867 (E_RNA) where: Base-Base interactions energy: -464.243 where: short stacking energy: -196.559 Base-Backbone interact. energy: -1.308 local terms energy: -249.202616 where: bonds (distance) C4'-P energy: -52.114 bonds (distance) P-C4' energy: -53.845 flat angles C4'-P-C4' energy: -55.152 flat angles P-C4'-P energy: -32.338 tors. eta vs tors. theta energy: -55.755 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -801.422653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.422653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.622653 (E_RNA) where: Base-Base interactions energy: -433.030 where: short stacking energy: -192.554 Base-Backbone interact. energy: -0.160 local terms energy: -240.432433 where: bonds (distance) C4'-P energy: -57.041 bonds (distance) P-C4' energy: -46.773 flat angles C4'-P-C4' energy: -54.473 flat angles P-C4'-P energy: -35.211 tors. eta vs tors. theta energy: -46.935 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: 10 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -774.322311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.322311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.722311 (E_RNA) where: Base-Base interactions energy: -406.091 where: short stacking energy: -166.250 Base-Backbone interact. energy: -1.777 local terms energy: -236.853688 where: bonds (distance) C4'-P energy: -48.173 bonds (distance) P-C4' energy: -53.618 flat angles C4'-P-C4' energy: -50.471 flat angles P-C4'-P energy: -41.406 tors. eta vs tors. theta energy: -43.186 Dist. restrs. and SS energy: -129.600 (S_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: 223 Temperature: 1.350000 Total energy: -754.154137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.154137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.154137 (E_RNA) where: Base-Base interactions energy: -409.909 where: short stacking energy: -183.506 Base-Backbone interact. energy: -0.098 local terms energy: -209.146196 where: bonds (distance) C4'-P energy: -40.709 bonds (distance) P-C4' energy: -48.736 flat angles C4'-P-C4' energy: -54.930 flat angles P-C4'-P energy: -22.574 tors. eta vs tors. theta energy: -42.196 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: 1, replica: 9 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -1088.763242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.763242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.963242 (E_RNA) where: Base-Base interactions energy: -647.483 where: short stacking energy: -276.576 Base-Backbone interact. energy: -0.303 local terms energy: -304.177421 where: bonds (distance) C4'-P energy: -54.574 bonds (distance) P-C4' energy: -55.595 flat angles C4'-P-C4' energy: -65.664 flat angles P-C4'-P energy: -46.728 tors. eta vs tors. theta energy: -81.617 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: 2, replica: 4 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -1074.368483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.368483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.368483 (E_RNA) where: Base-Base interactions energy: -664.886 where: short stacking energy: -252.799 Base-Backbone interact. energy: -0.084 local terms energy: -274.398797 where: bonds (distance) C4'-P energy: -50.572 bonds (distance) P-C4' energy: -57.395 flat angles C4'-P-C4' energy: -57.879 flat angles P-C4'-P energy: -36.940 tors. eta vs tors. theta energy: -71.612 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: 3, replica: 1 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -1025.247276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.247276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.847276 (E_RNA) where: Base-Base interactions energy: -604.710 where: short stacking energy: -255.857 Base-Backbone interact. energy: 0.656 local terms energy: -289.792851 where: bonds (distance) C4'-P energy: -50.650 bonds (distance) P-C4' energy: -61.376 flat angles C4'-P-C4' energy: -67.694 flat angles P-C4'-P energy: -33.701 tors. eta vs tors. theta energy: -76.372 Dist. restrs. and SS energy: -131.400 (S_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: 224 Temperature: 1.050000 Total energy: -990.337522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.337522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.537522 (E_RNA) where: Base-Base interactions energy: -568.934 where: short stacking energy: -236.004 Base-Backbone interact. energy: -1.119 local terms energy: -283.484296 where: bonds (distance) C4'-P energy: -45.111 bonds (distance) P-C4' energy: -54.573 flat angles C4'-P-C4' energy: -63.331 flat angles P-C4'-P energy: -42.741 tors. eta vs tors. theta energy: -77.728 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -935.483929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.483929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.283929 (E_RNA) where: Base-Base interactions energy: -547.155 where: short stacking energy: -241.734 Base-Backbone interact. energy: 0.810 local terms energy: -255.938345 where: bonds (distance) C4'-P energy: -50.444 bonds (distance) P-C4' energy: -43.571 flat angles C4'-P-C4' energy: -50.820 flat angles P-C4'-P energy: -38.780 tors. eta vs tors. theta energy: -72.323 Dist. restrs. and SS energy: -133.200 (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: 224 Temperature: 1.150000 Total energy: -909.959964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.959964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.559964 (E_RNA) where: Base-Base interactions energy: -511.548 where: short stacking energy: -214.104 Base-Backbone interact. energy: -0.692 local terms energy: -266.319494 where: bonds (distance) C4'-P energy: -46.871 bonds (distance) P-C4' energy: -54.884 flat angles C4'-P-C4' energy: -57.118 flat angles P-C4'-P energy: -42.844 tors. eta vs tors. theta energy: -64.603 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -814.270405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.270405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.070405 (E_RNA) where: Base-Base interactions energy: -445.440 where: short stacking energy: -197.760 Base-Backbone interact. energy: -1.003 local terms energy: -234.627189 where: bonds (distance) C4'-P energy: -43.742 bonds (distance) P-C4' energy: -47.166 flat angles C4'-P-C4' energy: -53.085 flat angles P-C4'-P energy: -38.618 tors. eta vs tors. theta energy: -52.017 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: 8, replica: 5 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -773.414496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.414496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.214496 (E_RNA) where: Base-Base interactions energy: -421.750 where: short stacking energy: -185.014 Base-Backbone interact. energy: -1.965 local terms energy: -216.499694 where: bonds (distance) C4'-P energy: -42.692 bonds (distance) P-C4' energy: -49.439 flat angles C4'-P-C4' energy: -46.799 flat angles P-C4'-P energy: -32.495 tors. eta vs tors. theta energy: -45.074 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -783.904168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.904168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.904168 (E_RNA) where: Base-Base interactions energy: -445.167 where: short stacking energy: -190.163 Base-Backbone interact. energy: 0.991 local terms energy: -213.727549 where: bonds (distance) C4'-P energy: -31.360 bonds (distance) P-C4' energy: -52.281 flat angles C4'-P-C4' energy: -54.142 flat angles P-C4'-P energy: -25.172 tors. eta vs tors. theta energy: -50.773 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: 224 Temperature: 1.350000 Total energy: -737.641205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.641205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.641205 (E_RNA) where: Base-Base interactions energy: -420.346 where: short stacking energy: -177.227 Base-Backbone interact. energy: -1.243 local terms energy: -190.052853 where: bonds (distance) C4'-P energy: -46.362 bonds (distance) P-C4' energy: -32.283 flat angles C4'-P-C4' energy: -40.434 flat angles P-C4'-P energy: -29.539 tors. eta vs tors. theta energy: -41.434 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -1098.318779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.318779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.318779 (E_RNA) where: Base-Base interactions energy: -667.797 where: short stacking energy: -282.893 Base-Backbone interact. energy: -1.939 local terms energy: -293.582425 where: bonds (distance) C4'-P energy: -52.836 bonds (distance) P-C4' energy: -57.456 flat angles C4'-P-C4' energy: -63.790 flat angles P-C4'-P energy: -40.030 tors. eta vs tors. theta energy: -79.470 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: 2, replica: 4 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -1113.153308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.153308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.353308 (E_RNA) where: Base-Base interactions energy: -689.689 where: short stacking energy: -273.595 Base-Backbone interact. energy: -0.254 local terms energy: -286.410037 where: bonds (distance) C4'-P energy: -49.632 bonds (distance) P-C4' energy: -56.413 flat angles C4'-P-C4' energy: -64.077 flat angles P-C4'-P energy: -45.061 tors. eta vs tors. theta energy: -71.227 Dist. restrs. and SS energy: -136.800 (S_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: 225 Temperature: 1.000000 Total energy: -1025.231493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.231493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.831493 (E_RNA) where: Base-Base interactions energy: -605.922 where: short stacking energy: -255.143 Base-Backbone interact. energy: -1.552 local terms energy: -286.357142 where: bonds (distance) C4'-P energy: -44.312 bonds (distance) P-C4' energy: -60.827 flat angles C4'-P-C4' energy: -65.000 flat angles P-C4'-P energy: -40.103 tors. eta vs tors. theta energy: -76.115 Dist. restrs. and SS energy: -131.400 (S_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: -999.211113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.211113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.211113 (E_RNA) where: Base-Base interactions energy: -572.756 where: short stacking energy: -231.151 Base-Backbone interact. energy: -0.433 local terms energy: -291.021197 where: bonds (distance) C4'-P energy: -53.078 bonds (distance) P-C4' energy: -59.694 flat angles C4'-P-C4' energy: -53.899 flat angles P-C4'-P energy: -43.411 tors. eta vs tors. theta energy: -80.940 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -925.088754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.088754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.288754 (E_RNA) where: Base-Base interactions energy: -534.312 where: short stacking energy: -228.887 Base-Backbone interact. energy: 0.163 local terms energy: -254.140398 where: bonds (distance) C4'-P energy: -55.532 bonds (distance) P-C4' energy: -48.698 flat angles C4'-P-C4' energy: -44.270 flat angles P-C4'-P energy: -32.526 tors. eta vs tors. theta energy: -73.114 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: 6, replica: 6 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -931.074898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.074898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.074898 (E_RNA) where: Base-Base interactions energy: -516.320 where: short stacking energy: -223.454 Base-Backbone interact. energy: -2.406 local terms energy: -277.348898 where: bonds (distance) C4'-P energy: -43.490 bonds (distance) P-C4' energy: -60.360 flat angles C4'-P-C4' energy: -61.900 flat angles P-C4'-P energy: -40.060 tors. eta vs tors. theta energy: -71.539 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: 3 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -825.518825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.518825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.718825 (E_RNA) where: Base-Base interactions energy: -451.679 where: short stacking energy: -199.016 Base-Backbone interact. energy: 0.315 local terms energy: -237.355047 where: bonds (distance) C4'-P energy: -45.254 bonds (distance) P-C4' energy: -52.690 flat angles C4'-P-C4' energy: -52.921 flat angles P-C4'-P energy: -29.494 tors. eta vs tors. theta energy: -56.996 Dist. restrs. and SS energy: -136.800 (S_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: 225 Temperature: 1.250000 Total energy: -809.969423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.969423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.569423 (E_RNA) where: Base-Base interactions energy: -443.246 where: short stacking energy: -197.336 Base-Backbone interact. energy: 1.404 local terms energy: -236.727036 where: bonds (distance) C4'-P energy: -50.586 bonds (distance) P-C4' energy: -49.267 flat angles C4'-P-C4' energy: -53.908 flat angles P-C4'-P energy: -35.352 tors. eta vs tors. theta energy: -47.613 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: 9, replica: 5 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -765.743670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.743670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.943670 (E_RNA) where: Base-Base interactions energy: -402.103 where: short stacking energy: -182.802 Base-Backbone interact. energy: 0.503 local terms energy: -227.343683 where: bonds (distance) C4'-P energy: -56.356 bonds (distance) P-C4' energy: -41.033 flat angles C4'-P-C4' energy: -43.635 flat angles P-C4'-P energy: -33.945 tors. eta vs tors. theta energy: -52.376 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: 10, replica: 8 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -746.778991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.778991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.778991 (E_RNA) where: Base-Base interactions energy: -404.508 where: short stacking energy: -160.963 Base-Backbone interact. energy: -0.287 local terms energy: -215.984067 where: bonds (distance) C4'-P energy: -39.654 bonds (distance) P-C4' energy: -48.424 flat angles C4'-P-C4' energy: -47.779 flat angles P-C4'-P energy: -31.058 tors. eta vs tors. theta energy: -49.070 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -1091.591511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.591511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.791511 (E_RNA) where: Base-Base interactions energy: -658.891 where: short stacking energy: -263.172 Base-Backbone interact. energy: -0.471 local terms energy: -295.429243 where: bonds (distance) C4'-P energy: -55.411 bonds (distance) P-C4' energy: -59.395 flat angles C4'-P-C4' energy: -65.821 flat angles P-C4'-P energy: -38.247 tors. eta vs tors. theta energy: -76.556 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: 2, replica: 4 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -1066.324240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.324240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.124240 (E_RNA) where: Base-Base interactions energy: -659.217 where: short stacking energy: -257.435 Base-Backbone interact. energy: -0.849 local terms energy: -273.058217 where: bonds (distance) C4'-P energy: -52.991 bonds (distance) P-C4' energy: -57.468 flat angles C4'-P-C4' energy: -58.840 flat angles P-C4'-P energy: -29.942 tors. eta vs tors. theta energy: -73.817 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: 3, replica: 1 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -1024.492193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.492193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.292193 (E_RNA) where: Base-Base interactions energy: -613.174 where: short stacking energy: -266.146 Base-Backbone interact. energy: 1.967 local terms energy: -280.085317 where: bonds (distance) C4'-P energy: -55.355 bonds (distance) P-C4' energy: -52.569 flat angles C4'-P-C4' energy: -60.032 flat angles P-C4'-P energy: -36.583 tors. eta vs tors. theta energy: -75.546 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: 4, replica: 7 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -993.050487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.050487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.850487 (E_RNA) where: Base-Base interactions energy: -588.961 where: short stacking energy: -253.159 Base-Backbone interact. energy: -1.103 local terms energy: -269.786920 where: bonds (distance) C4'-P energy: -52.521 bonds (distance) P-C4' energy: -42.861 flat angles C4'-P-C4' energy: -57.364 flat angles P-C4'-P energy: -33.505 tors. eta vs tors. theta energy: -83.535 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: 5, replica: 2 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -924.056102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.056102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.656102 (E_RNA) where: Base-Base interactions energy: -524.646 where: short stacking energy: -233.564 Base-Backbone interact. energy: -0.497 local terms energy: -267.513764 where: bonds (distance) C4'-P energy: -50.987 bonds (distance) P-C4' energy: -45.516 flat angles C4'-P-C4' energy: -59.971 flat angles P-C4'-P energy: -35.751 tors. eta vs tors. theta energy: -75.289 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -902.757242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.757242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.757242 (E_RNA) where: Base-Base interactions energy: -498.739 where: short stacking energy: -208.108 Base-Backbone interact. energy: -0.530 local terms energy: -268.488095 where: bonds (distance) C4'-P energy: -55.914 bonds (distance) P-C4' energy: -49.869 flat angles C4'-P-C4' energy: -59.006 flat angles P-C4'-P energy: -38.856 tors. eta vs tors. theta energy: -64.843 Dist. restrs. and SS energy: -135.000 (S_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: 226 Temperature: 1.200000 Total energy: -849.942288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.942288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.942288 (E_RNA) where: Base-Base interactions energy: -468.013 where: short stacking energy: -225.105 Base-Backbone interact. energy: -1.487 local terms energy: -245.442846 where: bonds (distance) C4'-P energy: -46.601 bonds (distance) P-C4' energy: -43.524 flat angles C4'-P-C4' energy: -57.437 flat angles P-C4'-P energy: -38.080 tors. eta vs tors. theta energy: -59.800 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -818.481411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.481411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.681411 (E_RNA) where: Base-Base interactions energy: -443.966 where: short stacking energy: -197.232 Base-Backbone interact. energy: -0.416 local terms energy: -237.299617 where: bonds (distance) C4'-P energy: -51.910 bonds (distance) P-C4' energy: -41.188 flat angles C4'-P-C4' energy: -52.125 flat angles P-C4'-P energy: -40.493 tors. eta vs tors. theta energy: -51.584 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: 9, replica: 8 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -781.149168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.149168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.149168 (E_RNA) where: Base-Base interactions energy: -426.677 where: short stacking energy: -179.028 Base-Backbone interact. energy: -0.528 local terms energy: -218.943433 where: bonds (distance) C4'-P energy: -42.242 bonds (distance) P-C4' energy: -51.969 flat angles C4'-P-C4' energy: -48.232 flat angles P-C4'-P energy: -26.332 tors. eta vs tors. theta energy: -50.169 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: 10, replica: 5 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -746.575291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.575291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.775291 (E_RNA) where: Base-Base interactions energy: -399.523 where: short stacking energy: -168.027 Base-Backbone interact. energy: -1.057 local terms energy: -209.195151 where: bonds (distance) C4'-P energy: -37.775 bonds (distance) P-C4' energy: -47.431 flat angles C4'-P-C4' energy: -48.725 flat angles P-C4'-P energy: -21.343 tors. eta vs tors. theta energy: -53.921 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: 1, replica: 9 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -1099.117433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.117433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.117433 (E_RNA) where: Base-Base interactions energy: -653.842 where: short stacking energy: -277.889 Base-Backbone interact. energy: -0.286 local terms energy: -309.989843 where: bonds (distance) C4'-P energy: -63.847 bonds (distance) P-C4' energy: -56.085 flat angles C4'-P-C4' energy: -67.372 flat angles P-C4'-P energy: -43.832 tors. eta vs tors. theta energy: -78.855 Dist. restrs. and SS energy: -135.000 (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: 227 Temperature: 0.950000 Total energy: -1075.016823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.016823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.216823 (E_RNA) where: Base-Base interactions energy: -656.909 where: short stacking energy: -265.827 Base-Backbone interact. energy: 0.284 local terms energy: -281.592388 where: bonds (distance) C4'-P energy: -52.686 bonds (distance) P-C4' energy: -50.552 flat angles C4'-P-C4' energy: -58.841 flat angles P-C4'-P energy: -43.577 tors. eta vs tors. theta energy: -75.936 Dist. restrs. and SS energy: -136.800 (S_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: 227 Temperature: 1.000000 Total energy: -1009.862216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.862216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.662216 (E_RNA) where: Base-Base interactions energy: -587.655 where: short stacking energy: -251.050 Base-Backbone interact. energy: -1.240 local terms energy: -287.766970 where: bonds (distance) C4'-P energy: -47.895 bonds (distance) P-C4' energy: -53.344 flat angles C4'-P-C4' energy: -67.511 flat angles P-C4'-P energy: -38.871 tors. eta vs tors. theta energy: -80.146 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: 4, replica: 7 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -991.832709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.832709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.632709 (E_RNA) where: Base-Base interactions energy: -577.542 where: short stacking energy: -246.109 Base-Backbone interact. energy: -0.390 local terms energy: -280.700612 where: bonds (distance) C4'-P energy: -55.499 bonds (distance) P-C4' energy: -57.479 flat angles C4'-P-C4' energy: -60.211 flat angles P-C4'-P energy: -36.950 tors. eta vs tors. theta energy: -70.561 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: 5, replica: 2 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -933.406447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.406447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.206447 (E_RNA) where: Base-Base interactions energy: -525.998 where: short stacking energy: -236.161 Base-Backbone interact. energy: 1.153 local terms energy: -275.360691 where: bonds (distance) C4'-P energy: -48.581 bonds (distance) P-C4' energy: -51.077 flat angles C4'-P-C4' energy: -60.316 flat angles P-C4'-P energy: -42.816 tors. eta vs tors. theta energy: -72.571 Dist. restrs. and SS energy: -133.200 (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: 227 Temperature: 1.150000 Total energy: -864.760674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.760674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.760674 (E_RNA) where: Base-Base interactions energy: -475.760 where: short stacking energy: -203.279 Base-Backbone interact. energy: 3.217 local terms energy: -257.218093 where: bonds (distance) C4'-P energy: -46.689 bonds (distance) P-C4' energy: -47.962 flat angles C4'-P-C4' energy: -60.612 flat angles P-C4'-P energy: -38.243 tors. eta vs tors. theta energy: -63.712 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: 7, replica: 6 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -872.776598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.776598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.576598 (E_RNA) where: Base-Base interactions energy: -496.157 where: short stacking energy: -204.723 Base-Backbone interact. energy: -0.981 local terms energy: -242.439129 where: bonds (distance) C4'-P energy: -52.717 bonds (distance) P-C4' energy: -42.680 flat angles C4'-P-C4' energy: -55.337 flat angles P-C4'-P energy: -33.636 tors. eta vs tors. theta energy: -58.069 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: 227 Temperature: 1.250000 Total energy: -794.354479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.354479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.554479 (E_RNA) where: Base-Base interactions energy: -431.867 where: short stacking energy: -165.405 Base-Backbone interact. energy: -1.129 local terms energy: -224.557767 where: bonds (distance) C4'-P energy: -38.970 bonds (distance) P-C4' energy: -59.869 flat angles C4'-P-C4' energy: -56.798 flat angles P-C4'-P energy: -34.047 tors. eta vs tors. theta energy: -34.873 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: 9, replica: 3 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -741.522683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.522683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.522683 (E_RNA) where: Base-Base interactions energy: -397.316 where: short stacking energy: -158.020 Base-Backbone interact. energy: -1.096 local terms energy: -208.110760 where: bonds (distance) C4'-P energy: -37.574 bonds (distance) P-C4' energy: -57.296 flat angles C4'-P-C4' energy: -47.644 flat angles P-C4'-P energy: -31.879 tors. eta vs tors. theta energy: -33.718 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: 10, replica: 5 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -768.490682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.490682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.490682 (E_RNA) where: Base-Base interactions energy: -415.870 where: short stacking energy: -173.486 Base-Backbone interact. energy: 0.073 local terms energy: -217.694216 where: bonds (distance) C4'-P energy: -49.879 bonds (distance) P-C4' energy: -32.508 flat angles C4'-P-C4' energy: -54.873 flat angles P-C4'-P energy: -40.040 tors. eta vs tors. theta energy: -40.394 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: 1, replica: 9 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -1081.887509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.887509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.087509 (E_RNA) where: Base-Base interactions energy: -643.980 where: short stacking energy: -267.735 Base-Backbone interact. energy: -0.445 local terms energy: -300.662214 where: bonds (distance) C4'-P energy: -54.171 bonds (distance) P-C4' energy: -61.985 flat angles C4'-P-C4' energy: -60.937 flat angles P-C4'-P energy: -42.744 tors. eta vs tors. theta energy: -80.826 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: 2, replica: 4 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -1082.746043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.746043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.746043 (E_RNA) where: Base-Base interactions energy: -663.277 where: short stacking energy: -250.967 Base-Backbone interact. energy: -2.200 local terms energy: -282.268664 where: bonds (distance) C4'-P energy: -59.264 bonds (distance) P-C4' energy: -53.421 flat angles C4'-P-C4' energy: -58.984 flat angles P-C4'-P energy: -41.812 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: 7 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -1021.974335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.974335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.974335 (E_RNA) where: Base-Base interactions energy: -598.500 where: short stacking energy: -242.815 Base-Backbone interact. energy: -0.889 local terms energy: -287.585892 where: bonds (distance) C4'-P energy: -59.228 bonds (distance) P-C4' energy: -59.939 flat angles C4'-P-C4' energy: -58.433 flat angles P-C4'-P energy: -37.804 tors. eta vs tors. theta energy: -72.181 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: 4, replica: 1 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -1017.836474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.836474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.436474 (E_RNA) where: Base-Base interactions energy: -596.539 where: short stacking energy: -239.790 Base-Backbone interact. energy: -1.591 local terms energy: -288.306268 where: bonds (distance) C4'-P energy: -54.915 bonds (distance) P-C4' energy: -55.207 flat angles C4'-P-C4' energy: -62.946 flat angles P-C4'-P energy: -40.313 tors. eta vs tors. theta energy: -74.926 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -878.077403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.077403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.077403 (E_RNA) where: Base-Base interactions energy: -488.699 where: short stacking energy: -219.665 Base-Backbone interact. energy: 0.227 local terms energy: -254.605350 where: bonds (distance) C4'-P energy: -51.372 bonds (distance) P-C4' energy: -49.256 flat angles C4'-P-C4' energy: -54.963 flat angles P-C4'-P energy: -38.958 tors. eta vs tors. theta energy: -60.056 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: 6, replica: 10 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -872.490584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.490584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.490584 (E_RNA) where: Base-Base interactions energy: -490.354 where: short stacking energy: -223.504 Base-Backbone interact. energy: 0.334 local terms energy: -247.470867 where: bonds (distance) C4'-P energy: -43.283 bonds (distance) P-C4' energy: -48.140 flat angles C4'-P-C4' energy: -53.506 flat angles P-C4'-P energy: -31.740 tors. eta vs tors. theta energy: -70.802 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: 7, replica: 6 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -867.675517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.675517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.875517 (E_RNA) where: Base-Base interactions energy: -486.514 where: short stacking energy: -204.395 Base-Backbone interact. energy: -0.917 local terms energy: -243.444541 where: bonds (distance) C4'-P energy: -36.196 bonds (distance) P-C4' energy: -57.410 flat angles C4'-P-C4' energy: -50.612 flat angles P-C4'-P energy: -34.282 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: 8, replica: 8 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -798.771712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.771712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.771712 (E_RNA) where: Base-Base interactions energy: -435.750 where: short stacking energy: -175.102 Base-Backbone interact. energy: -1.390 local terms energy: -226.632623 where: bonds (distance) C4'-P energy: -41.496 bonds (distance) P-C4' energy: -58.036 flat angles C4'-P-C4' energy: -41.767 flat angles P-C4'-P energy: -31.205 tors. eta vs tors. theta energy: -54.128 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -795.412841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.412841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.412841 (E_RNA) where: Base-Base interactions energy: -449.077 where: short stacking energy: -192.016 Base-Backbone interact. energy: -1.066 local terms energy: -210.269956 where: bonds (distance) C4'-P energy: -39.903 bonds (distance) P-C4' energy: -48.605 flat angles C4'-P-C4' energy: -51.109 flat angles P-C4'-P energy: -30.368 tors. eta vs tors. theta energy: -40.285 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -722.548905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.548905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.548905 (E_RNA) where: Base-Base interactions energy: -394.401 where: short stacking energy: -147.559 Base-Backbone interact. energy: -0.482 local terms energy: -192.666166 where: bonds (distance) C4'-P energy: -49.433 bonds (distance) P-C4' energy: -50.377 flat angles C4'-P-C4' energy: -44.171 flat angles P-C4'-P energy: -25.669 tors. eta vs tors. theta energy: -23.016 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: 9 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -1107.325972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.325972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.525972 (E_RNA) where: Base-Base interactions energy: -664.347 where: short stacking energy: -283.299 Base-Backbone interact. energy: 2.056 local terms energy: -308.234725 where: bonds (distance) C4'-P energy: -59.630 bonds (distance) P-C4' energy: -53.821 flat angles C4'-P-C4' energy: -69.802 flat angles P-C4'-P energy: -42.955 tors. eta vs tors. theta energy: -82.028 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -1098.141497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.141497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.141497 (E_RNA) where: Base-Base interactions energy: -685.414 where: short stacking energy: -259.515 Base-Backbone interact. energy: -1.080 local terms energy: -276.647158 where: bonds (distance) C4'-P energy: -44.646 bonds (distance) P-C4' energy: -61.140 flat angles C4'-P-C4' energy: -60.767 flat angles P-C4'-P energy: -38.654 tors. eta vs tors. theta energy: -71.440 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: 7 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -1008.766990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.766990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.566990 (E_RNA) where: Base-Base interactions energy: -591.860 where: short stacking energy: -255.259 Base-Backbone interact. energy: 0.580 local terms energy: -284.287801 where: bonds (distance) C4'-P energy: -49.567 bonds (distance) P-C4' energy: -55.842 flat angles C4'-P-C4' energy: -59.435 flat angles P-C4'-P energy: -43.960 tors. eta vs tors. theta energy: -75.484 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: 4, replica: 1 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -1007.313353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.313353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.513353 (E_RNA) where: Base-Base interactions energy: -594.958 where: short stacking energy: -244.017 Base-Backbone interact. energy: -0.972 local terms energy: -274.583504 where: bonds (distance) C4'-P energy: -55.584 bonds (distance) P-C4' energy: -43.835 flat angles C4'-P-C4' energy: -62.487 flat angles P-C4'-P energy: -37.381 tors. eta vs tors. theta energy: -75.296 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: 5, replica: 2 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -895.728784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.728784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.728784 (E_RNA) where: Base-Base interactions energy: -491.401 where: short stacking energy: -224.655 Base-Backbone interact. energy: -0.016 local terms energy: -269.312336 where: bonds (distance) C4'-P energy: -52.025 bonds (distance) P-C4' energy: -46.692 flat angles C4'-P-C4' energy: -57.591 flat angles P-C4'-P energy: -44.542 tors. eta vs tors. theta energy: -68.463 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -846.748346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.748346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.748346 (E_RNA) where: Base-Base interactions energy: -455.032 where: short stacking energy: -205.547 Base-Backbone interact. energy: 1.338 local terms energy: -258.054054 where: bonds (distance) C4'-P energy: -52.332 bonds (distance) P-C4' energy: -47.237 flat angles C4'-P-C4' energy: -54.469 flat angles P-C4'-P energy: -41.081 tors. eta vs tors. theta energy: -62.935 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: 7, replica: 10 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -848.535618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.535618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.735618 (E_RNA) where: Base-Base interactions energy: -479.475 where: short stacking energy: -220.887 Base-Backbone interact. energy: 4.133 local terms energy: -236.393868 where: bonds (distance) C4'-P energy: -41.650 bonds (distance) P-C4' energy: -42.266 flat angles C4'-P-C4' energy: -53.890 flat angles P-C4'-P energy: -30.589 tors. eta vs tors. theta energy: -67.999 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: 8, replica: 5 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -809.954535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.954535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.754535 (E_RNA) where: Base-Base interactions energy: -447.516 where: short stacking energy: -201.054 Base-Backbone interact. energy: -0.819 local terms energy: -228.419460 where: bonds (distance) C4'-P energy: -36.048 bonds (distance) P-C4' energy: -40.553 flat angles C4'-P-C4' energy: -56.579 flat angles P-C4'-P energy: -32.833 tors. eta vs tors. theta energy: -62.407 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: 9, replica: 8 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -794.053351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.053351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.653351 (E_RNA) where: Base-Base interactions energy: -432.140 where: short stacking energy: -185.036 Base-Backbone interact. energy: 0.266 local terms energy: -230.778794 where: bonds (distance) C4'-P energy: -39.489 bonds (distance) P-C4' energy: -45.302 flat angles C4'-P-C4' energy: -47.371 flat angles P-C4'-P energy: -41.099 tors. eta vs tors. theta energy: -57.518 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -731.549485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.549485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.149485 (E_RNA) where: Base-Base interactions energy: -375.080 where: short stacking energy: -152.308 Base-Backbone interact. energy: -1.969 local terms energy: -223.101197 where: bonds (distance) C4'-P energy: -46.972 bonds (distance) P-C4' energy: -49.639 flat angles C4'-P-C4' energy: -49.817 flat angles P-C4'-P energy: -39.006 tors. eta vs tors. theta energy: -37.667 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: 1, replica: 9 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -1095.187012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.187012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.387012 (E_RNA) where: Base-Base interactions energy: -651.709 where: short stacking energy: -268.303 Base-Backbone interact. energy: 0.728 local terms energy: -307.405953 where: bonds (distance) C4'-P energy: -61.684 bonds (distance) P-C4' energy: -59.692 flat angles C4'-P-C4' energy: -62.438 flat angles P-C4'-P energy: -44.283 tors. eta vs tors. theta energy: -79.309 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: 2, replica: 4 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -1077.095478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.095478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.295478 (E_RNA) where: Base-Base interactions energy: -654.488 where: short stacking energy: -256.002 Base-Backbone interact. energy: -1.333 local terms energy: -284.474642 where: bonds (distance) C4'-P energy: -53.838 bonds (distance) P-C4' energy: -58.119 flat angles C4'-P-C4' energy: -63.529 flat angles P-C4'-P energy: -32.954 tors. eta vs tors. theta energy: -76.035 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: 1 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -1011.319565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.319565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.319565 (E_RNA) where: Base-Base interactions energy: -607.580 where: short stacking energy: -255.205 Base-Backbone interact. energy: -1.971 local terms energy: -266.768315 where: bonds (distance) C4'-P energy: -33.365 bonds (distance) P-C4' energy: -53.323 flat angles C4'-P-C4' energy: -65.998 flat angles P-C4'-P energy: -40.337 tors. eta vs tors. theta energy: -73.746 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: 4, replica: 7 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -1014.227512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.227512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.027512 (E_RNA) where: Base-Base interactions energy: -588.501 where: short stacking energy: -232.339 Base-Backbone interact. energy: -0.209 local terms energy: -292.317580 where: bonds (distance) C4'-P energy: -54.056 bonds (distance) P-C4' energy: -55.901 flat angles C4'-P-C4' energy: -59.420 flat angles P-C4'-P energy: -43.897 tors. eta vs tors. theta energy: -79.042 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: 5, replica: 6 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -873.437773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.437773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.837773 (E_RNA) where: Base-Base interactions energy: -490.551 where: short stacking energy: -209.000 Base-Backbone interact. energy: -1.157 local terms energy: -252.130083 where: bonds (distance) C4'-P energy: -49.141 bonds (distance) P-C4' energy: -52.018 flat angles C4'-P-C4' energy: -59.198 flat angles P-C4'-P energy: -35.169 tors. eta vs tors. theta energy: -56.604 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: 6, replica: 2 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -864.280447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.280447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.480447 (E_RNA) where: Base-Base interactions energy: -472.707 where: short stacking energy: -204.289 Base-Backbone interact. energy: -1.330 local terms energy: -253.443335 where: bonds (distance) C4'-P energy: -52.445 bonds (distance) P-C4' energy: -49.208 flat angles C4'-P-C4' energy: -56.675 flat angles P-C4'-P energy: -31.941 tors. eta vs tors. theta energy: -63.175 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: 5 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -799.950466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.950466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.750466 (E_RNA) where: Base-Base interactions energy: -435.835 where: short stacking energy: -202.399 Base-Backbone interact. energy: 1.622 local terms energy: -232.537181 where: bonds (distance) C4'-P energy: -48.374 bonds (distance) P-C4' energy: -53.531 flat angles C4'-P-C4' energy: -47.562 flat angles P-C4'-P energy: -31.255 tors. eta vs tors. theta energy: -51.815 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: 8, replica: 10 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -823.071072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.071072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.671072 (E_RNA) where: Base-Base interactions energy: -454.943 where: short stacking energy: -200.008 Base-Backbone interact. energy: -0.451 local terms energy: -236.276997 where: bonds (distance) C4'-P energy: -46.164 bonds (distance) P-C4' energy: -53.729 flat angles C4'-P-C4' energy: -49.867 flat angles P-C4'-P energy: -34.037 tors. eta vs tors. theta energy: -52.480 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -771.189870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.189870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.789870 (E_RNA) where: Base-Base interactions energy: -413.276 where: short stacking energy: -189.841 Base-Backbone interact. energy: -0.045 local terms energy: -226.469132 where: bonds (distance) C4'-P energy: -42.918 bonds (distance) P-C4' energy: -48.545 flat angles C4'-P-C4' energy: -46.445 flat angles P-C4'-P energy: -26.502 tors. eta vs tors. theta energy: -62.060 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: 10, replica: 3 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -744.315371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.315371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.715371 (E_RNA) where: Base-Base interactions energy: -408.616 where: short stacking energy: -169.495 Base-Backbone interact. energy: -1.992 local terms energy: -204.107501 where: bonds (distance) C4'-P energy: -48.944 bonds (distance) P-C4' energy: -33.448 flat angles C4'-P-C4' energy: -39.344 flat angles P-C4'-P energy: -37.565 tors. eta vs tors. theta energy: -44.806 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -1093.702817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.702817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.902817 (E_RNA) where: Base-Base interactions energy: -659.162 where: short stacking energy: -267.640 Base-Backbone interact. energy: -0.155 local terms energy: -297.585779 where: bonds (distance) C4'-P energy: -47.153 bonds (distance) P-C4' energy: -60.838 flat angles C4'-P-C4' energy: -62.339 flat angles P-C4'-P energy: -43.218 tors. eta vs tors. theta energy: -84.039 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: 2, replica: 4 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -1078.715681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.715681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.915681 (E_RNA) where: Base-Base interactions energy: -662.381 where: short stacking energy: -244.583 Base-Backbone interact. energy: -0.476 local terms energy: -279.058694 where: bonds (distance) C4'-P energy: -47.284 bonds (distance) P-C4' energy: -55.212 flat angles C4'-P-C4' energy: -64.101 flat angles P-C4'-P energy: -40.621 tors. eta vs tors. theta energy: -71.841 Dist. restrs. and SS energy: -136.800 (S_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: 231 Temperature: 1.000000 Total energy: -1008.621020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.621020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.021020 (E_RNA) where: Base-Base interactions energy: -607.433 where: short stacking energy: -271.384 Base-Backbone interact. energy: -1.622 local terms energy: -269.966156 where: bonds (distance) C4'-P energy: -39.440 bonds (distance) P-C4' energy: -54.878 flat angles C4'-P-C4' energy: -63.554 flat angles P-C4'-P energy: -31.670 tors. eta vs tors. theta energy: -80.425 Dist. restrs. and SS energy: -129.600 (S_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: -1009.335768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.335768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.535768 (E_RNA) where: Base-Base interactions energy: -584.468 where: short stacking energy: -263.608 Base-Backbone interact. energy: 0.299 local terms energy: -288.366545 where: bonds (distance) C4'-P energy: -46.549 bonds (distance) P-C4' energy: -60.956 flat angles C4'-P-C4' energy: -63.147 flat angles P-C4'-P energy: -39.408 tors. eta vs tors. theta energy: -78.306 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: 6 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -895.239600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.239600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.239600 (E_RNA) where: Base-Base interactions energy: -512.198 where: short stacking energy: -221.398 Base-Backbone interact. energy: -1.787 local terms energy: -246.254667 where: bonds (distance) C4'-P energy: -49.844 bonds (distance) P-C4' energy: -52.457 flat angles C4'-P-C4' energy: -50.502 flat angles P-C4'-P energy: -39.434 tors. eta vs tors. theta energy: -54.018 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: 6, replica: 2 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -845.965054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.965054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.165054 (E_RNA) where: Base-Base interactions energy: -472.475 where: short stacking energy: -219.265 Base-Backbone interact. energy: -1.057 local terms energy: -235.633074 where: bonds (distance) C4'-P energy: -51.105 bonds (distance) P-C4' energy: -54.856 flat angles C4'-P-C4' energy: -49.906 flat angles P-C4'-P energy: -20.861 tors. eta vs tors. theta energy: -58.905 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: 7, replica: 5 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -848.833131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.833131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.633131 (E_RNA) where: Base-Base interactions energy: -472.396 where: short stacking energy: -210.110 Base-Backbone interact. energy: -0.418 local terms energy: -242.819487 where: bonds (distance) C4'-P energy: -48.175 bonds (distance) P-C4' energy: -45.039 flat angles C4'-P-C4' energy: -59.586 flat angles P-C4'-P energy: -29.261 tors. eta vs tors. theta energy: -60.757 Dist. restrs. and SS energy: -133.200 (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: 231 Temperature: 1.250000 Total energy: -803.500335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.500335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.500335 (E_RNA) where: Base-Base interactions energy: -430.558 where: short stacking energy: -188.987 Base-Backbone interact. energy: 1.913 local terms energy: -239.854755 where: bonds (distance) C4'-P energy: -54.009 bonds (distance) P-C4' energy: -45.867 flat angles C4'-P-C4' energy: -55.327 flat angles P-C4'-P energy: -37.106 tors. eta vs tors. theta energy: -47.546 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: 9, replica: 10 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -765.743176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.743176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.743176 (E_RNA) where: Base-Base interactions energy: -419.312 where: short stacking energy: -179.044 Base-Backbone interact. energy: 2.201 local terms energy: -213.632371 where: bonds (distance) C4'-P energy: -51.264 bonds (distance) P-C4' energy: -47.712 flat angles C4'-P-C4' energy: -45.574 flat angles P-C4'-P energy: -23.928 tors. eta vs tors. theta energy: -45.155 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: 10, replica: 3 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -732.385915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.385915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.985915 (E_RNA) where: Base-Base interactions energy: -384.074 where: short stacking energy: -149.136 Base-Backbone interact. energy: -1.380 local terms energy: -215.532202 where: bonds (distance) C4'-P energy: -54.700 bonds (distance) P-C4' energy: -51.704 flat angles C4'-P-C4' energy: -41.846 flat angles P-C4'-P energy: -28.451 tors. eta vs tors. theta energy: -38.831 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -1076.628402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.628402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.828402 (E_RNA) where: Base-Base interactions energy: -649.423 where: short stacking energy: -255.771 Base-Backbone interact. energy: 0.949 local terms energy: -291.354612 where: bonds (distance) C4'-P energy: -63.904 bonds (distance) P-C4' energy: -60.166 flat angles C4'-P-C4' energy: -58.553 flat angles P-C4'-P energy: -35.486 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: 2, replica: 4 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -1077.830910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.830910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.830910 (E_RNA) where: Base-Base interactions energy: -663.907 where: short stacking energy: -255.470 Base-Backbone interact. energy: -2.235 local terms energy: -276.688509 where: bonds (distance) C4'-P energy: -51.439 bonds (distance) P-C4' energy: -56.754 flat angles C4'-P-C4' energy: -58.925 flat angles P-C4'-P energy: -34.357 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: 3, replica: 1 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -1011.119214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.119214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.119214 (E_RNA) where: Base-Base interactions energy: -579.546 where: short stacking energy: -243.217 Base-Backbone interact. energy: -0.834 local terms energy: -295.739330 where: bonds (distance) C4'-P energy: -51.500 bonds (distance) P-C4' energy: -60.745 flat angles C4'-P-C4' energy: -60.569 flat angles P-C4'-P energy: -44.249 tors. eta vs tors. theta energy: -78.675 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: 4, replica: 7 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -984.837044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.837044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.837044 (E_RNA) where: Base-Base interactions energy: -584.410 where: short stacking energy: -242.977 Base-Backbone interact. energy: -0.074 local terms energy: -265.353021 where: bonds (distance) C4'-P energy: -49.521 bonds (distance) P-C4' energy: -53.893 flat angles C4'-P-C4' energy: -54.407 flat angles P-C4'-P energy: -29.275 tors. eta vs tors. theta energy: -78.258 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: 5, replica: 6 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -885.059175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.059175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.259175 (E_RNA) where: Base-Base interactions energy: -488.632 where: short stacking energy: -222.958 Base-Backbone interact. energy: -1.824 local terms energy: -257.803421 where: bonds (distance) C4'-P energy: -35.520 bonds (distance) P-C4' energy: -52.691 flat angles C4'-P-C4' energy: -68.091 flat angles P-C4'-P energy: -32.424 tors. eta vs tors. theta energy: -69.077 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: 6, replica: 2 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -843.576001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.576001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.776001 (E_RNA) where: Base-Base interactions energy: -443.872 where: short stacking energy: -209.432 Base-Backbone interact. energy: -0.522 local terms energy: -262.381774 where: bonds (distance) C4'-P energy: -51.956 bonds (distance) P-C4' energy: -59.975 flat angles C4'-P-C4' energy: -54.214 flat angles P-C4'-P energy: -31.945 tors. eta vs tors. theta energy: -64.290 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: 5 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -814.307353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.307353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.307353 (E_RNA) where: Base-Base interactions energy: -436.752 where: short stacking energy: -199.098 Base-Backbone interact. energy: -0.644 local terms energy: -241.910966 where: bonds (distance) C4'-P energy: -51.716 bonds (distance) P-C4' energy: -52.222 flat angles C4'-P-C4' energy: -47.226 flat angles P-C4'-P energy: -36.137 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: 8, replica: 8 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -787.998465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.998465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.798465 (E_RNA) where: Base-Base interactions energy: -424.539 where: short stacking energy: -189.197 Base-Backbone interact. energy: 0.221 local terms energy: -230.480895 where: bonds (distance) C4'-P energy: -41.585 bonds (distance) P-C4' energy: -53.915 flat angles C4'-P-C4' energy: -53.965 flat angles P-C4'-P energy: -25.655 tors. eta vs tors. theta energy: -55.361 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: 9, replica: 3 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -766.861985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.861985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.261985 (E_RNA) where: Base-Base interactions energy: -418.356 where: short stacking energy: -196.321 Base-Backbone interact. energy: -1.032 local terms energy: -217.873938 where: bonds (distance) C4'-P energy: -40.329 bonds (distance) P-C4' energy: -39.906 flat angles C4'-P-C4' energy: -52.438 flat angles P-C4'-P energy: -30.752 tors. eta vs tors. theta energy: -54.449 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -731.091575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.091575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.091575 (E_RNA) where: Base-Base interactions energy: -407.855 where: short stacking energy: -161.024 Base-Backbone interact. energy: 7.587 local terms energy: -195.823640 where: bonds (distance) C4'-P energy: -46.794 bonds (distance) P-C4' energy: -36.251 flat angles C4'-P-C4' energy: -44.690 flat angles P-C4'-P energy: -29.039 tors. eta vs tors. theta energy: -39.049 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: 1, replica: 9 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -1102.042197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.042197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.242197 (E_RNA) where: Base-Base interactions energy: -654.522 where: short stacking energy: -276.691 Base-Backbone interact. energy: -0.537 local terms energy: -310.182984 where: bonds (distance) C4'-P energy: -55.319 bonds (distance) P-C4' energy: -62.387 flat angles C4'-P-C4' energy: -65.178 flat angles P-C4'-P energy: -44.874 tors. eta vs tors. theta energy: -82.425 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: 2, replica: 4 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -1094.848593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.848593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.048594 (E_RNA) where: Base-Base interactions energy: -674.416 where: short stacking energy: -261.054 Base-Backbone interact. energy: 0.944 local terms energy: -284.576582 where: bonds (distance) C4'-P energy: -57.632 bonds (distance) P-C4' energy: -48.676 flat angles C4'-P-C4' energy: -59.730 flat angles P-C4'-P energy: -43.116 tors. eta vs tors. theta energy: -75.424 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: 1 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -985.298641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.298641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.098641 (E_RNA) where: Base-Base interactions energy: -583.753 where: short stacking energy: -238.378 Base-Backbone interact. energy: -1.189 local terms energy: -267.156099 where: bonds (distance) C4'-P energy: -51.406 bonds (distance) P-C4' energy: -50.558 flat angles C4'-P-C4' energy: -59.300 flat angles P-C4'-P energy: -36.531 tors. eta vs tors. theta energy: -69.361 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: 4, replica: 7 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -980.837812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.837812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.637812 (E_RNA) where: Base-Base interactions energy: -556.408 where: short stacking energy: -242.197 Base-Backbone interact. energy: -2.038 local terms energy: -289.191808 where: bonds (distance) C4'-P energy: -46.069 bonds (distance) P-C4' energy: -61.532 flat angles C4'-P-C4' energy: -60.339 flat angles P-C4'-P energy: -42.091 tors. eta vs tors. theta energy: -79.161 Dist. restrs. and SS energy: -133.200 (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: 233 Temperature: 1.100000 Total energy: -894.257275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.257275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.257275 (E_RNA) where: Base-Base interactions energy: -491.996 where: short stacking energy: -230.179 Base-Backbone interact. energy: -0.700 local terms energy: -266.561114 where: bonds (distance) C4'-P energy: -53.630 bonds (distance) P-C4' energy: -54.284 flat angles C4'-P-C4' energy: -58.351 flat angles P-C4'-P energy: -30.817 tors. eta vs tors. theta energy: -69.479 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -853.361152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.361152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.161152 (E_RNA) where: Base-Base interactions energy: -453.185 where: short stacking energy: -192.688 Base-Backbone interact. energy: -2.104 local terms energy: -264.871971 where: bonds (distance) C4'-P energy: -53.058 bonds (distance) P-C4' energy: -56.147 flat angles C4'-P-C4' energy: -55.326 flat angles P-C4'-P energy: -42.299 tors. eta vs tors. theta energy: -58.042 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: 7, replica: 2 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -821.573738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.573738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.373738 (E_RNA) where: Base-Base interactions energy: -440.497 where: short stacking energy: -196.198 Base-Backbone interact. energy: 0.542 local terms energy: -248.418891 where: bonds (distance) C4'-P energy: -40.392 bonds (distance) P-C4' energy: -58.419 flat angles C4'-P-C4' energy: -51.750 flat angles P-C4'-P energy: -41.709 tors. eta vs tors. theta energy: -56.149 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: 8, replica: 8 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -820.680201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.680201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.680201 (E_RNA) where: Base-Base interactions energy: -444.703 where: short stacking energy: -190.172 Base-Backbone interact. energy: -1.400 local terms energy: -239.577744 where: bonds (distance) C4'-P energy: -40.021 bonds (distance) P-C4' energy: -49.851 flat angles C4'-P-C4' energy: -56.162 flat angles P-C4'-P energy: -42.144 tors. eta vs tors. theta energy: -51.399 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: 9, replica: 3 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -712.881846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.881846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.081846 (E_RNA) where: Base-Base interactions energy: -389.105 where: short stacking energy: -162.055 Base-Backbone interact. energy: -0.104 local terms energy: -186.872868 where: bonds (distance) C4'-P energy: -48.051 bonds (distance) P-C4' energy: -45.731 flat angles C4'-P-C4' energy: -44.147 flat angles P-C4'-P energy: -21.059 tors. eta vs tors. theta energy: -27.884 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: 10, replica: 10 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -774.673675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.673675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.273675 (E_RNA) where: Base-Base interactions energy: -406.531 where: short stacking energy: -192.009 Base-Backbone interact. energy: 1.158 local terms energy: -237.900668 where: bonds (distance) C4'-P energy: -55.853 bonds (distance) P-C4' energy: -49.638 flat angles C4'-P-C4' energy: -37.301 flat angles P-C4'-P energy: -35.204 tors. eta vs tors. theta energy: -59.905 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -1084.932494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.932494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.932494 (E_RNA) where: Base-Base interactions energy: -661.487 where: short stacking energy: -272.337 Base-Backbone interact. energy: -0.434 local terms energy: -288.011461 where: bonds (distance) C4'-P energy: -56.254 bonds (distance) P-C4' energy: -52.086 flat angles C4'-P-C4' energy: -60.676 flat angles P-C4'-P energy: -39.823 tors. eta vs tors. theta energy: -79.173 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: 2, replica: 4 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -1084.754870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.754870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.754870 (E_RNA) where: Base-Base interactions energy: -675.035 where: short stacking energy: -261.775 Base-Backbone interact. energy: -4.038 local terms energy: -270.681936 where: bonds (distance) C4'-P energy: -48.763 bonds (distance) P-C4' energy: -53.512 flat angles C4'-P-C4' energy: -53.097 flat angles P-C4'-P energy: -40.593 tors. eta vs tors. theta energy: -74.716 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: 3, replica: 1 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -992.842806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.842806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.842806 (E_RNA) where: Base-Base interactions energy: -584.320 where: short stacking energy: -251.144 Base-Backbone interact. energy: -0.318 local terms energy: -273.205218 where: bonds (distance) C4'-P energy: -48.491 bonds (distance) P-C4' energy: -50.336 flat angles C4'-P-C4' energy: -64.560 flat angles P-C4'-P energy: -37.190 tors. eta vs tors. theta energy: -72.628 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: 4, replica: 7 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -956.364406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.364406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.364406 (E_RNA) where: Base-Base interactions energy: -540.379 where: short stacking energy: -233.591 Base-Backbone interact. energy: -0.125 local terms energy: -280.860382 where: bonds (distance) C4'-P energy: -54.330 bonds (distance) P-C4' energy: -45.513 flat angles C4'-P-C4' energy: -57.403 flat angles P-C4'-P energy: -51.523 tors. eta vs tors. theta energy: -72.090 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: 6 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -899.080657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.080657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.080657 (E_RNA) where: Base-Base interactions energy: -505.997 where: short stacking energy: -216.529 Base-Backbone interact. energy: -1.344 local terms energy: -256.739146 where: bonds (distance) C4'-P energy: -62.200 bonds (distance) P-C4' energy: -43.815 flat angles C4'-P-C4' energy: -55.901 flat angles P-C4'-P energy: -37.316 tors. eta vs tors. theta energy: -57.508 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -850.379711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.379711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.979711 (E_RNA) where: Base-Base interactions energy: -473.908 where: short stacking energy: -211.649 Base-Backbone interact. energy: -0.227 local terms energy: -244.844534 where: bonds (distance) C4'-P energy: -43.618 bonds (distance) P-C4' energy: -54.806 flat angles C4'-P-C4' energy: -51.527 flat angles P-C4'-P energy: -37.346 tors. eta vs tors. theta energy: -57.547 Dist. restrs. and SS energy: -131.400 (S_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: 234 Temperature: 1.200000 Total energy: -851.874677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.874677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.674677 (E_RNA) where: Base-Base interactions energy: -450.672 where: short stacking energy: -200.103 Base-Backbone interact. energy: -0.418 local terms energy: -267.584562 where: bonds (distance) C4'-P energy: -43.077 bonds (distance) P-C4' energy: -50.385 flat angles C4'-P-C4' energy: -60.072 flat angles P-C4'-P energy: -43.591 tors. eta vs tors. theta energy: -70.459 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: 8, replica: 8 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -806.326159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.326159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.126159 (E_RNA) where: Base-Base interactions energy: -461.974 where: short stacking energy: -188.691 Base-Backbone interact. energy: -1.612 local terms energy: -209.539801 where: bonds (distance) C4'-P energy: -46.531 bonds (distance) P-C4' energy: -45.843 flat angles C4'-P-C4' energy: -50.771 flat angles P-C4'-P energy: -22.594 tors. eta vs tors. theta energy: -43.801 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -760.126323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.126323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.726323 (E_RNA) where: Base-Base interactions energy: -409.994 where: short stacking energy: -180.046 Base-Backbone interact. energy: 0.821 local terms energy: -219.552596 where: bonds (distance) C4'-P energy: -46.433 bonds (distance) P-C4' energy: -48.528 flat angles C4'-P-C4' energy: -51.418 flat angles P-C4'-P energy: -30.217 tors. eta vs tors. theta energy: -42.958 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: 3 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -698.082226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.082226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.282226 (E_RNA) where: Base-Base interactions energy: -382.838 where: short stacking energy: -150.248 Base-Backbone interact. energy: -0.319 local terms energy: -187.124752 where: bonds (distance) C4'-P energy: -41.715 bonds (distance) P-C4' energy: -41.238 flat angles C4'-P-C4' energy: -46.169 flat angles P-C4'-P energy: -23.273 tors. eta vs tors. theta energy: -34.730 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: 235 Temperature: 0.900000 Total energy: -1097.920963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.920963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.120963 (E_RNA) where: Base-Base interactions energy: -657.668 where: short stacking energy: -268.215 Base-Backbone interact. energy: -0.710 local terms energy: -302.743007 where: bonds (distance) C4'-P energy: -58.609 bonds (distance) P-C4' energy: -60.892 flat angles C4'-P-C4' energy: -57.783 flat angles P-C4'-P energy: -44.157 tors. eta vs tors. theta energy: -81.301 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: 2, replica: 4 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -1075.040786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.040786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.240786 (E_RNA) where: Base-Base interactions energy: -651.027 where: short stacking energy: -250.335 Base-Backbone interact. energy: -0.048 local terms energy: -287.166194 where: bonds (distance) C4'-P energy: -57.082 bonds (distance) P-C4' energy: -51.372 flat angles C4'-P-C4' energy: -65.714 flat angles P-C4'-P energy: -39.940 tors. eta vs tors. theta energy: -73.058 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: 3, replica: 1 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -1012.187100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.187100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.987100 (E_RNA) where: Base-Base interactions energy: -596.581 where: short stacking energy: -260.115 Base-Backbone interact. energy: 0.144 local terms energy: -282.550540 where: bonds (distance) C4'-P energy: -52.011 bonds (distance) P-C4' energy: -62.293 flat angles C4'-P-C4' energy: -53.229 flat angles P-C4'-P energy: -38.435 tors. eta vs tors. theta energy: -76.582 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: 4, replica: 7 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -969.533494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.533494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.333494 (E_RNA) where: Base-Base interactions energy: -553.681 where: short stacking energy: -234.142 Base-Backbone interact. energy: -0.875 local terms energy: -281.776888 where: bonds (distance) C4'-P energy: -57.890 bonds (distance) P-C4' energy: -56.465 flat angles C4'-P-C4' energy: -58.526 flat angles P-C4'-P energy: -33.626 tors. eta vs tors. theta energy: -75.271 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: 5, replica: 6 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -883.994379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.994379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.994379 (E_RNA) where: Base-Base interactions energy: -485.620 where: short stacking energy: -206.905 Base-Backbone interact. energy: -1.876 local terms energy: -261.498928 where: bonds (distance) C4'-P energy: -56.112 bonds (distance) P-C4' energy: -58.352 flat angles C4'-P-C4' energy: -44.395 flat angles P-C4'-P energy: -39.728 tors. eta vs tors. theta energy: -62.912 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: 6, replica: 2 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -884.563612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.563612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.563612 (E_RNA) where: Base-Base interactions energy: -493.482 where: short stacking energy: -223.270 Base-Backbone interact. energy: 0.813 local terms energy: -256.894003 where: bonds (distance) C4'-P energy: -54.552 bonds (distance) P-C4' energy: -46.143 flat angles C4'-P-C4' energy: -60.592 flat angles P-C4'-P energy: -30.807 tors. eta vs tors. theta energy: -64.800 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -841.015633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.015633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.815633 (E_RNA) where: Base-Base interactions energy: -478.697 where: short stacking energy: -215.392 Base-Backbone interact. energy: -0.604 local terms energy: -228.514519 where: bonds (distance) C4'-P energy: -36.436 bonds (distance) P-C4' energy: -33.915 flat angles C4'-P-C4' energy: -56.407 flat angles P-C4'-P energy: -44.791 tors. eta vs tors. theta energy: -56.964 Dist. restrs. and SS energy: -133.200 (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: 235 Temperature: 1.250000 Total energy: -847.221858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.221858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.221858 (E_RNA) where: Base-Base interactions energy: -468.348 where: short stacking energy: -204.956 Base-Backbone interact. energy: -0.209 local terms energy: -243.665261 where: bonds (distance) C4'-P energy: -52.827 bonds (distance) P-C4' energy: -50.185 flat angles C4'-P-C4' energy: -53.385 flat angles P-C4'-P energy: -38.734 tors. eta vs tors. theta energy: -48.535 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: 9, replica: 10 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -739.551453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.551453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.351453 (E_RNA) where: Base-Base interactions energy: -394.885 where: short stacking energy: -161.610 Base-Backbone interact. energy: -1.247 local terms energy: -210.218867 where: bonds (distance) C4'-P energy: -50.527 bonds (distance) P-C4' energy: -48.148 flat angles C4'-P-C4' energy: -43.682 flat angles P-C4'-P energy: -23.747 tors. eta vs tors. theta energy: -44.115 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: 10, replica: 3 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -692.602664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.602664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.202664 (E_RNA) where: Base-Base interactions energy: -373.250 where: short stacking energy: -134.911 Base-Backbone interact. energy: 1.360 local terms energy: -189.312440 where: bonds (distance) C4'-P energy: -52.249 bonds (distance) P-C4' energy: -33.894 flat angles C4'-P-C4' energy: -43.965 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -37.423 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: 1, replica: 9 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -1101.455304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.455304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.655304 (E_RNA) where: Base-Base interactions energy: -657.720 where: short stacking energy: -275.866 Base-Backbone interact. energy: -0.798 local terms energy: -306.137813 where: bonds (distance) C4'-P energy: -56.046 bonds (distance) P-C4' energy: -59.422 flat angles C4'-P-C4' energy: -69.686 flat angles P-C4'-P energy: -36.113 tors. eta vs tors. theta energy: -84.871 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: 2, replica: 4 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -1079.238283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.238283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.038283 (E_RNA) where: Base-Base interactions energy: -666.561 where: short stacking energy: -255.759 Base-Backbone interact. energy: -1.092 local terms energy: -278.385187 where: bonds (distance) C4'-P energy: -51.379 bonds (distance) P-C4' energy: -46.218 flat angles C4'-P-C4' energy: -55.080 flat angles P-C4'-P energy: -50.202 tors. eta vs tors. theta energy: -75.506 Dist. restrs. and SS energy: -133.200 (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: 236 Temperature: 1.000000 Total energy: -1006.531862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.531862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.731862 (E_RNA) where: Base-Base interactions energy: -578.103 where: short stacking energy: -240.026 Base-Backbone interact. energy: -2.505 local terms energy: -289.124092 where: bonds (distance) C4'-P energy: -56.466 bonds (distance) P-C4' energy: -54.035 flat angles C4'-P-C4' energy: -59.292 flat angles P-C4'-P energy: -46.259 tors. eta vs tors. theta energy: -73.071 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: 4, replica: 7 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -946.781918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.781918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.981918 (E_RNA) where: Base-Base interactions energy: -545.119 where: short stacking energy: -245.033 Base-Backbone interact. energy: -0.851 local terms energy: -264.011901 where: bonds (distance) C4'-P energy: -45.774 bonds (distance) P-C4' energy: -55.746 flat angles C4'-P-C4' energy: -51.914 flat angles P-C4'-P energy: -39.856 tors. eta vs tors. theta energy: -70.723 Dist. restrs. and SS energy: -136.800 (S_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: 236 Temperature: 1.100000 Total energy: -903.440857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.440857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.240857 (E_RNA) where: Base-Base interactions energy: -490.510 where: short stacking energy: -226.237 Base-Backbone interact. energy: -2.506 local terms energy: -277.224607 where: bonds (distance) C4'-P energy: -57.006 bonds (distance) P-C4' energy: -47.709 flat angles C4'-P-C4' energy: -54.767 flat angles P-C4'-P energy: -43.562 tors. eta vs tors. theta energy: -74.180 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: 6, replica: 2 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -882.229206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.229206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.429206 (E_RNA) where: Base-Base interactions energy: -492.027 where: short stacking energy: -219.610 Base-Backbone interact. energy: -0.761 local terms energy: -252.641000 where: bonds (distance) C4'-P energy: -50.994 bonds (distance) P-C4' energy: -50.863 flat angles C4'-P-C4' energy: -50.131 flat angles P-C4'-P energy: -37.845 tors. eta vs tors. theta energy: -62.808 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: 7, replica: 8 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -826.350373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.350373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.350373 (E_RNA) where: Base-Base interactions energy: -452.958 where: short stacking energy: -189.064 Base-Backbone interact. energy: -0.760 local terms energy: -237.632512 where: bonds (distance) C4'-P energy: -46.555 bonds (distance) P-C4' energy: -49.029 flat angles C4'-P-C4' energy: -53.165 flat angles P-C4'-P energy: -33.489 tors. eta vs tors. theta energy: -55.395 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: 8, replica: 5 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -774.626131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.626131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.826132 (E_RNA) where: Base-Base interactions energy: -414.754 where: short stacking energy: -174.374 Base-Backbone interact. energy: -1.196 local terms energy: -221.876403 where: bonds (distance) C4'-P energy: -30.564 bonds (distance) P-C4' energy: -52.729 flat angles C4'-P-C4' energy: -59.122 flat angles P-C4'-P energy: -37.824 tors. eta vs tors. theta energy: -41.637 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -777.477665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.477665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.477665 (E_RNA) where: Base-Base interactions energy: -423.968 where: short stacking energy: -180.836 Base-Backbone interact. energy: -0.435 local terms energy: -218.075170 where: bonds (distance) C4'-P energy: -51.528 bonds (distance) P-C4' energy: -48.354 flat angles C4'-P-C4' energy: -49.709 flat angles P-C4'-P energy: -23.160 tors. eta vs tors. theta energy: -45.324 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: 10, replica: 3 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -735.841512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.841512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.841512 (E_RNA) where: Base-Base interactions energy: -395.180 where: short stacking energy: -158.487 Base-Backbone interact. energy: 0.231 local terms energy: -205.892375 where: bonds (distance) C4'-P energy: -38.823 bonds (distance) P-C4' energy: -54.417 flat angles C4'-P-C4' energy: -48.623 flat angles P-C4'-P energy: -18.195 tors. eta vs tors. theta energy: -45.834 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: 9 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -1109.181588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.181588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.981588 (E_RNA) where: Base-Base interactions energy: -679.292 where: short stacking energy: -261.327 Base-Backbone interact. energy: -0.332 local terms energy: -296.357892 where: bonds (distance) C4'-P energy: -60.792 bonds (distance) P-C4' energy: -62.369 flat angles C4'-P-C4' energy: -62.025 flat angles P-C4'-P energy: -34.666 tors. eta vs tors. theta energy: -76.506 Dist. restrs. and SS energy: -133.200 (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: 237 Temperature: 0.950000 Total energy: -1061.525672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.525672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.525672 (E_RNA) where: Base-Base interactions energy: -655.595 where: short stacking energy: -263.009 Base-Backbone interact. energy: -1.522 local terms energy: -269.408422 where: bonds (distance) C4'-P energy: -51.559 bonds (distance) P-C4' energy: -42.982 flat angles C4'-P-C4' energy: -60.405 flat angles P-C4'-P energy: -44.243 tors. eta vs tors. theta energy: -70.220 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: 1 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -1013.315787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.315787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.515787 (E_RNA) where: Base-Base interactions energy: -580.816 where: short stacking energy: -247.619 Base-Backbone interact. energy: -2.047 local terms energy: -293.652810 where: bonds (distance) C4'-P energy: -52.302 bonds (distance) P-C4' energy: -54.443 flat angles C4'-P-C4' energy: -57.907 flat angles P-C4'-P energy: -45.978 tors. eta vs tors. theta energy: -83.023 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: 4, replica: 7 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -963.946545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.946545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.946545 (E_RNA) where: Base-Base interactions energy: -565.501 where: short stacking energy: -234.233 Base-Backbone interact. energy: 1.556 local terms energy: -265.002258 where: bonds (distance) C4'-P energy: -44.349 bonds (distance) P-C4' energy: -53.653 flat angles C4'-P-C4' energy: -56.816 flat angles P-C4'-P energy: -39.392 tors. eta vs tors. theta energy: -70.792 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -899.745682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.745682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.945682 (E_RNA) where: Base-Base interactions energy: -511.218 where: short stacking energy: -211.748 Base-Backbone interact. energy: 0.577 local terms energy: -252.304999 where: bonds (distance) C4'-P energy: -46.524 bonds (distance) P-C4' energy: -54.687 flat angles C4'-P-C4' energy: -54.674 flat angles P-C4'-P energy: -37.827 tors. eta vs tors. theta energy: -58.593 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: 8 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -825.544512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.544512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.344512 (E_RNA) where: Base-Base interactions energy: -457.638 where: short stacking energy: -195.290 Base-Backbone interact. energy: 0.785 local terms energy: -235.491593 where: bonds (distance) C4'-P energy: -50.214 bonds (distance) P-C4' energy: -53.684 flat angles C4'-P-C4' energy: -52.709 flat angles P-C4'-P energy: -33.265 tors. eta vs tors. theta energy: -45.620 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: 7, replica: 2 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -839.145049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.145049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.545049 (E_RNA) where: Base-Base interactions energy: -469.017 where: short stacking energy: -213.724 Base-Backbone interact. energy: -0.400 local terms energy: -240.128180 where: bonds (distance) C4'-P energy: -42.451 bonds (distance) P-C4' energy: -49.770 flat angles C4'-P-C4' energy: -56.358 flat angles P-C4'-P energy: -28.677 tors. eta vs tors. theta energy: -62.873 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -823.974723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.974723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.574723 (E_RNA) where: Base-Base interactions energy: -451.315 where: short stacking energy: -194.976 Base-Backbone interact. energy: 2.727 local terms energy: -243.986036 where: bonds (distance) C4'-P energy: -49.926 bonds (distance) P-C4' energy: -45.401 flat angles C4'-P-C4' energy: -65.027 flat angles P-C4'-P energy: -39.872 tors. eta vs tors. theta energy: -43.759 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -745.870725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.870725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.670725 (E_RNA) where: Base-Base interactions energy: -410.068 where: short stacking energy: -157.626 Base-Backbone interact. energy: -1.278 local terms energy: -201.324746 where: bonds (distance) C4'-P energy: -30.609 bonds (distance) P-C4' energy: -50.925 flat angles C4'-P-C4' energy: -46.569 flat angles P-C4'-P energy: -28.200 tors. eta vs tors. theta energy: -45.021 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: 237 Temperature: 1.350000 Total energy: -751.143218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.143218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.943218 (E_RNA) where: Base-Base interactions energy: -401.259 where: short stacking energy: -178.167 Base-Backbone interact. energy: -0.962 local terms energy: -215.722139 where: bonds (distance) C4'-P energy: -49.395 bonds (distance) P-C4' energy: -43.874 flat angles C4'-P-C4' energy: -42.118 flat angles P-C4'-P energy: -27.119 tors. eta vs tors. theta energy: -53.217 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: 1, replica: 4 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -1093.675402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.675402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.675402 (E_RNA) where: Base-Base interactions energy: -672.201 where: short stacking energy: -264.341 Base-Backbone interact. energy: 0.530 local terms energy: -287.004531 where: bonds (distance) C4'-P energy: -59.540 bonds (distance) P-C4' energy: -51.725 flat angles C4'-P-C4' energy: -63.608 flat angles P-C4'-P energy: -40.877 tors. eta vs tors. theta energy: -71.255 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: 2, replica: 9 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -1089.163850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.163850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.163850 (E_RNA) where: Base-Base interactions energy: -656.157 where: short stacking energy: -249.367 Base-Backbone interact. energy: -0.605 local terms energy: -297.402417 where: bonds (distance) C4'-P energy: -52.600 bonds (distance) P-C4' energy: -57.879 flat angles C4'-P-C4' energy: -65.579 flat angles P-C4'-P energy: -45.819 tors. eta vs tors. theta energy: -75.525 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: 7 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -969.544811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.544811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.544811 (E_RNA) where: Base-Base interactions energy: -548.845 where: short stacking energy: -238.154 Base-Backbone interact. energy: -0.477 local terms energy: -285.222590 where: bonds (distance) C4'-P energy: -63.297 bonds (distance) P-C4' energy: -57.681 flat angles C4'-P-C4' energy: -54.143 flat angles P-C4'-P energy: -36.031 tors. eta vs tors. theta energy: -74.070 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: 4, replica: 1 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -983.824525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.824525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.024525 (E_RNA) where: Base-Base interactions energy: -571.763 where: short stacking energy: -248.200 Base-Backbone interact. energy: -1.753 local terms energy: -273.508226 where: bonds (distance) C4'-P energy: -54.024 bonds (distance) P-C4' energy: -46.712 flat angles C4'-P-C4' energy: -50.710 flat angles P-C4'-P energy: -46.936 tors. eta vs tors. theta energy: -75.127 Dist. restrs. and SS energy: -136.800 (S_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: 238 Temperature: 1.100000 Total energy: -898.403620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.403620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.003620 (E_RNA) where: Base-Base interactions energy: -504.100 where: short stacking energy: -204.785 Base-Backbone interact. energy: 1.052 local terms energy: -263.955135 where: bonds (distance) C4'-P energy: -54.602 bonds (distance) P-C4' energy: -58.898 flat angles C4'-P-C4' energy: -55.136 flat angles P-C4'-P energy: -37.931 tors. eta vs tors. theta energy: -57.389 Dist. restrs. and SS energy: -131.400 (S_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: 238 Temperature: 1.150000 Total energy: -861.377618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.377618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.177618 (E_RNA) where: Base-Base interactions energy: -485.291 where: short stacking energy: -225.288 Base-Backbone interact. energy: 0.460 local terms energy: -243.346749 where: bonds (distance) C4'-P energy: -47.885 bonds (distance) P-C4' energy: -55.767 flat angles C4'-P-C4' energy: -51.821 flat angles P-C4'-P energy: -28.403 tors. eta vs tors. theta energy: -59.470 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: 7, replica: 2 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -832.672857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.672857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.872857 (E_RNA) where: Base-Base interactions energy: -452.474 where: short stacking energy: -178.217 Base-Backbone interact. energy: -0.960 local terms energy: -242.437906 where: bonds (distance) C4'-P energy: -47.715 bonds (distance) P-C4' energy: -49.818 flat angles C4'-P-C4' energy: -50.079 flat angles P-C4'-P energy: -35.166 tors. eta vs tors. theta energy: -59.661 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: 8, replica: 10 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -773.688605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.688605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.888605 (E_RNA) where: Base-Base interactions energy: -394.518 where: short stacking energy: -160.459 Base-Backbone interact. energy: 2.255 local terms energy: -244.624878 where: bonds (distance) C4'-P energy: -57.891 bonds (distance) P-C4' energy: -48.638 flat angles C4'-P-C4' energy: -51.618 flat angles P-C4'-P energy: -44.458 tors. eta vs tors. theta energy: -42.020 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: 9, replica: 3 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -771.040447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.040447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.240447 (E_RNA) where: Base-Base interactions energy: -413.505 where: short stacking energy: -179.835 Base-Backbone interact. energy: 0.651 local terms energy: -221.386275 where: bonds (distance) C4'-P energy: -41.892 bonds (distance) P-C4' energy: -54.398 flat angles C4'-P-C4' energy: -49.049 flat angles P-C4'-P energy: -31.889 tors. eta vs tors. theta energy: -44.157 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -750.053015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.053015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.653015 (E_RNA) where: Base-Base interactions energy: -384.572 where: short stacking energy: -164.217 Base-Backbone interact. energy: -0.348 local terms energy: -233.732707 where: bonds (distance) C4'-P energy: -49.739 bonds (distance) P-C4' energy: -52.198 flat angles C4'-P-C4' energy: -52.700 flat angles P-C4'-P energy: -30.618 tors. eta vs tors. theta energy: -48.479 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -1100.911499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.911499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.111499 (E_RNA) where: Base-Base interactions energy: -664.482 where: short stacking energy: -267.733 Base-Backbone interact. energy: -4.174 local terms energy: -295.455778 where: bonds (distance) C4'-P energy: -56.086 bonds (distance) P-C4' energy: -54.830 flat angles C4'-P-C4' energy: -63.516 flat angles P-C4'-P energy: -45.147 tors. eta vs tors. theta energy: -75.876 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -1075.298798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.298798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.298798 (E_RNA) where: Base-Base interactions energy: -645.507 where: short stacking energy: -277.647 Base-Backbone interact. energy: 0.056 local terms energy: -294.847761 where: bonds (distance) C4'-P energy: -57.125 bonds (distance) P-C4' energy: -51.154 flat angles C4'-P-C4' energy: -64.034 flat angles P-C4'-P energy: -42.686 tors. eta vs tors. theta energy: -79.849 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: 3, replica: 7 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -978.098026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.098026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.298026 (E_RNA) where: Base-Base interactions energy: -584.262 where: short stacking energy: -242.462 Base-Backbone interact. energy: -0.786 local terms energy: -256.250245 where: bonds (distance) C4'-P energy: -41.959 bonds (distance) P-C4' energy: -46.097 flat angles C4'-P-C4' energy: -63.516 flat angles P-C4'-P energy: -37.379 tors. eta vs tors. theta energy: -67.300 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: 1 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -996.995953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.995953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.195953 (E_RNA) where: Base-Base interactions energy: -564.579 where: short stacking energy: -243.173 Base-Backbone interact. energy: -1.408 local terms energy: -294.208781 where: bonds (distance) C4'-P energy: -52.921 bonds (distance) P-C4' energy: -56.926 flat angles C4'-P-C4' energy: -65.608 flat angles P-C4'-P energy: -40.240 tors. eta vs tors. theta energy: -78.513 Dist. restrs. and SS energy: -136.800 (S_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: 239 Temperature: 1.100000 Total energy: -877.321013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.321013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.121013 (E_RNA) where: Base-Base interactions energy: -503.660 where: short stacking energy: -202.027 Base-Backbone interact. energy: -0.980 local terms energy: -239.480727 where: bonds (distance) C4'-P energy: -37.817 bonds (distance) P-C4' energy: -50.007 flat angles C4'-P-C4' energy: -57.069 flat angles P-C4'-P energy: -34.020 tors. eta vs tors. theta energy: -60.567 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: 6, replica: 2 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -858.525187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.525187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.725187 (E_RNA) where: Base-Base interactions energy: -491.475 where: short stacking energy: -218.166 Base-Backbone interact. energy: -1.661 local terms energy: -228.588750 where: bonds (distance) C4'-P energy: -32.620 bonds (distance) P-C4' energy: -55.034 flat angles C4'-P-C4' energy: -47.777 flat angles P-C4'-P energy: -35.380 tors. eta vs tors. theta energy: -57.777 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: 7, replica: 8 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -829.785925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.785925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.985925 (E_RNA) where: Base-Base interactions energy: -453.101 where: short stacking energy: -197.103 Base-Backbone interact. energy: -0.320 local terms energy: -239.564477 where: bonds (distance) C4'-P energy: -48.945 bonds (distance) P-C4' energy: -47.408 flat angles C4'-P-C4' energy: -56.834 flat angles P-C4'-P energy: -25.662 tors. eta vs tors. theta energy: -60.715 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: 8, replica: 10 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -796.534462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.534462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.334462 (E_RNA) where: Base-Base interactions energy: -423.402 where: short stacking energy: -170.857 Base-Backbone interact. energy: -0.888 local terms energy: -239.045352 where: bonds (distance) C4'-P energy: -61.244 bonds (distance) P-C4' energy: -40.621 flat angles C4'-P-C4' energy: -55.532 flat angles P-C4'-P energy: -32.732 tors. eta vs tors. theta energy: -48.916 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: 3 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -794.772944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.772944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.572944 (E_RNA) where: Base-Base interactions energy: -419.877 where: short stacking energy: -172.501 Base-Backbone interact. energy: 0.895 local terms energy: -242.591103 where: bonds (distance) C4'-P energy: -46.321 bonds (distance) P-C4' energy: -50.700 flat angles C4'-P-C4' energy: -58.411 flat angles P-C4'-P energy: -35.395 tors. eta vs tors. theta energy: -51.764 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: 10, replica: 5 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -751.799816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.799816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.799816 (E_RNA) where: Base-Base interactions energy: -399.742 where: short stacking energy: -172.453 Base-Backbone interact. energy: 0.039 local terms energy: -217.097169 where: bonds (distance) C4'-P energy: -48.713 bonds (distance) P-C4' energy: -45.046 flat angles C4'-P-C4' energy: -47.272 flat angles P-C4'-P energy: -38.653 tors. eta vs tors. theta energy: -37.414 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -1076.919359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.919359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.119359 (E_RNA) where: Base-Base interactions energy: -657.007 where: short stacking energy: -265.756 Base-Backbone interact. energy: -0.168 local terms energy: -282.944588 where: bonds (distance) C4'-P energy: -44.930 bonds (distance) P-C4' energy: -59.375 flat angles C4'-P-C4' energy: -58.898 flat angles P-C4'-P energy: -38.465 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: 4 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -1081.461551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.461551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.661551 (E_RNA) where: Base-Base interactions energy: -661.579 where: short stacking energy: -260.917 Base-Backbone interact. energy: 0.810 local terms energy: -283.893406 where: bonds (distance) C4'-P energy: -61.034 bonds (distance) P-C4' energy: -55.429 flat angles C4'-P-C4' energy: -55.605 flat angles P-C4'-P energy: -36.479 tors. eta vs tors. theta energy: -75.346 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: 3, replica: 1 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -994.852424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.852424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.052424 (E_RNA) where: Base-Base interactions energy: -587.073 where: short stacking energy: -252.971 Base-Backbone interact. energy: 0.318 local terms energy: -271.298033 where: bonds (distance) C4'-P energy: -51.586 bonds (distance) P-C4' energy: -45.908 flat angles C4'-P-C4' energy: -56.600 flat angles P-C4'-P energy: -38.281 tors. eta vs tors. theta energy: -78.924 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: 4, replica: 7 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -961.709032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.709032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.909032 (E_RNA) where: Base-Base interactions energy: -553.780 where: short stacking energy: -234.072 Base-Backbone interact. energy: -0.678 local terms energy: -270.451155 where: bonds (distance) C4'-P energy: -51.199 bonds (distance) P-C4' energy: -55.237 flat angles C4'-P-C4' energy: -61.878 flat angles P-C4'-P energy: -31.457 tors. eta vs tors. theta energy: -70.680 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: 5, replica: 2 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -894.223998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.223998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.223998 (E_RNA) where: Base-Base interactions energy: -503.925 where: short stacking energy: -203.483 Base-Backbone interact. energy: -1.191 local terms energy: -254.107809 where: bonds (distance) C4'-P energy: -48.353 bonds (distance) P-C4' energy: -55.957 flat angles C4'-P-C4' energy: -53.628 flat angles P-C4'-P energy: -39.547 tors. eta vs tors. theta energy: -56.623 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: 6, replica: 6 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -829.263043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.263043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.263043 (E_RNA) where: Base-Base interactions energy: -439.355 where: short stacking energy: -200.110 Base-Backbone interact. energy: -2.734 local terms energy: -252.173796 where: bonds (distance) C4'-P energy: -47.685 bonds (distance) P-C4' energy: -51.037 flat angles C4'-P-C4' energy: -59.224 flat angles P-C4'-P energy: -44.266 tors. eta vs tors. theta energy: -49.962 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: 7, replica: 8 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -852.015124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.015124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.215124 (E_RNA) where: Base-Base interactions energy: -448.574 where: short stacking energy: -194.837 Base-Backbone interact. energy: -0.301 local terms energy: -266.340312 where: bonds (distance) C4'-P energy: -56.082 bonds (distance) P-C4' energy: -53.808 flat angles C4'-P-C4' energy: -55.672 flat angles P-C4'-P energy: -42.114 tors. eta vs tors. theta energy: -58.664 Dist. restrs. and SS energy: -136.800 (S_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: 240 Temperature: 1.250000 Total energy: -787.813739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.813739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.213739 (E_RNA) where: Base-Base interactions energy: -436.033 where: short stacking energy: -184.662 Base-Backbone interact. energy: -2.897 local terms energy: -219.283573 where: bonds (distance) C4'-P energy: -53.290 bonds (distance) P-C4' energy: -42.963 flat angles C4'-P-C4' energy: -48.089 flat angles P-C4'-P energy: -26.838 tors. eta vs tors. theta energy: -48.104 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -758.495692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.495692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.695692 (E_RNA) where: Base-Base interactions energy: -404.407 where: short stacking energy: -161.725 Base-Backbone interact. energy: -1.132 local terms energy: -216.157164 where: bonds (distance) C4'-P energy: -49.957 bonds (distance) P-C4' energy: -41.194 flat angles C4'-P-C4' energy: -50.954 flat angles P-C4'-P energy: -31.860 tors. eta vs tors. theta energy: -42.192 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: 10, replica: 5 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -735.255829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.255829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.055829 (E_RNA) where: Base-Base interactions energy: -394.787 where: short stacking energy: -165.045 Base-Backbone interact. energy: -0.206 local terms energy: -207.063233 where: bonds (distance) C4'-P energy: -51.010 bonds (distance) P-C4' energy: -38.560 flat angles C4'-P-C4' energy: -45.203 flat angles P-C4'-P energy: -29.577 tors. eta vs tors. theta energy: -42.713 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: 1, replica: 9 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -1096.244300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.244300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.044300 (E_RNA) where: Base-Base interactions energy: -670.964 where: short stacking energy: -267.387 Base-Backbone interact. energy: -0.010 local terms energy: -292.070385 where: bonds (distance) C4'-P energy: -52.949 bonds (distance) P-C4' energy: -51.840 flat angles C4'-P-C4' energy: -61.353 flat angles P-C4'-P energy: -41.774 tors. eta vs tors. theta energy: -84.154 Dist. restrs. and SS energy: -133.200 (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: 241 Temperature: 0.950000 Total energy: -1075.242493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.242493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.242493 (E_RNA) where: Base-Base interactions energy: -653.801 where: short stacking energy: -258.957 Base-Backbone interact. energy: -1.213 local terms energy: -285.228993 where: bonds (distance) C4'-P energy: -58.496 bonds (distance) P-C4' energy: -52.471 flat angles C4'-P-C4' energy: -61.122 flat angles P-C4'-P energy: -38.481 tors. eta vs tors. theta energy: -74.658 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: 3, replica: 1 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -1010.039995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.039995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.239995 (E_RNA) where: Base-Base interactions energy: -594.301 where: short stacking energy: -258.102 Base-Backbone interact. energy: -1.250 local terms energy: -277.689195 where: bonds (distance) C4'-P energy: -46.566 bonds (distance) P-C4' energy: -61.218 flat angles C4'-P-C4' energy: -59.662 flat angles P-C4'-P energy: -38.658 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: 4, replica: 7 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -972.138172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.138172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.738172 (E_RNA) where: Base-Base interactions energy: -565.990 where: short stacking energy: -235.395 Base-Backbone interact. energy: -0.735 local terms energy: -274.013587 where: bonds (distance) C4'-P energy: -48.025 bonds (distance) P-C4' energy: -52.561 flat angles C4'-P-C4' energy: -52.887 flat angles P-C4'-P energy: -47.545 tors. eta vs tors. theta energy: -72.996 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: 5, replica: 2 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -901.709508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.709508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.709508 (E_RNA) where: Base-Base interactions energy: -504.020 where: short stacking energy: -197.134 Base-Backbone interact. energy: -0.708 local terms energy: -261.982193 where: bonds (distance) C4'-P energy: -60.501 bonds (distance) P-C4' energy: -59.662 flat angles C4'-P-C4' energy: -54.109 flat angles P-C4'-P energy: -32.990 tors. eta vs tors. theta energy: -54.719 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: 6, replica: 8 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -838.419559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.419559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.419559 (E_RNA) where: Base-Base interactions energy: -467.158 where: short stacking energy: -195.862 Base-Backbone interact. energy: -1.815 local terms energy: -243.446581 where: bonds (distance) C4'-P energy: -51.450 bonds (distance) P-C4' energy: -49.862 flat angles C4'-P-C4' energy: -49.561 flat angles P-C4'-P energy: -36.657 tors. eta vs tors. theta energy: -55.917 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: 241 Temperature: 1.200000 Total energy: -805.723587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.723587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.523587 (E_RNA) where: Base-Base interactions energy: -426.177 where: short stacking energy: -188.872 Base-Backbone interact. energy: 0.911 local terms energy: -247.256884 where: bonds (distance) C4'-P energy: -50.130 bonds (distance) P-C4' energy: -54.116 flat angles C4'-P-C4' energy: -48.815 flat angles P-C4'-P energy: -31.909 tors. eta vs tors. theta energy: -62.287 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: 8, replica: 3 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -790.283326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.283326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.283326 (E_RNA) where: Base-Base interactions energy: -438.233 where: short stacking energy: -197.919 Base-Backbone interact. energy: -0.478 local terms energy: -216.572439 where: bonds (distance) C4'-P energy: -37.257 bonds (distance) P-C4' energy: -42.965 flat angles C4'-P-C4' energy: -52.144 flat angles P-C4'-P energy: -33.938 tors. eta vs tors. theta energy: -50.268 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: 9, replica: 10 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -754.644781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.644781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.844781 (E_RNA) where: Base-Base interactions energy: -405.948 where: short stacking energy: -178.781 Base-Backbone interact. energy: -0.651 local terms energy: -211.245275 where: bonds (distance) C4'-P energy: -43.665 bonds (distance) P-C4' energy: -43.486 flat angles C4'-P-C4' energy: -45.913 flat angles P-C4'-P energy: -22.020 tors. eta vs tors. theta energy: -56.161 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: 10, replica: 5 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -724.427390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.427390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.627390 (E_RNA) where: Base-Base interactions energy: -382.087 where: short stacking energy: -162.398 Base-Backbone interact. energy: -0.933 local terms energy: -204.608336 where: bonds (distance) C4'-P energy: -36.304 bonds (distance) P-C4' energy: -50.417 flat angles C4'-P-C4' energy: -53.111 flat angles P-C4'-P energy: -24.723 tors. eta vs tors. theta energy: -40.054 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -1093.597165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.597165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.597165 (E_RNA) where: Base-Base interactions energy: -665.388 where: short stacking energy: -287.306 Base-Backbone interact. energy: -0.450 local terms energy: -292.758709 where: bonds (distance) C4'-P energy: -51.701 bonds (distance) P-C4' energy: -54.217 flat angles C4'-P-C4' energy: -65.220 flat angles P-C4'-P energy: -42.320 tors. eta vs tors. theta energy: -79.301 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: 2, replica: 4 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -1068.018931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.018931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.018931 (E_RNA) where: Base-Base interactions energy: -654.253 where: short stacking energy: -256.733 Base-Backbone interact. energy: -1.902 local terms energy: -276.863646 where: bonds (distance) C4'-P energy: -61.557 bonds (distance) P-C4' energy: -49.614 flat angles C4'-P-C4' energy: -51.320 flat angles P-C4'-P energy: -44.891 tors. eta vs tors. theta energy: -69.481 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: 3, replica: 7 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -989.985934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.985934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.185934 (E_RNA) where: Base-Base interactions energy: -569.680 where: short stacking energy: -245.030 Base-Backbone interact. energy: 0.327 local terms energy: -283.832890 where: bonds (distance) C4'-P energy: -56.171 bonds (distance) P-C4' energy: -61.078 flat angles C4'-P-C4' energy: -51.496 flat angles P-C4'-P energy: -40.728 tors. eta vs tors. theta energy: -74.360 Dist. restrs. and SS energy: -136.800 (S_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: 242 Temperature: 1.050000 Total energy: -971.581006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.581006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.381006 (E_RNA) where: Base-Base interactions energy: -566.909 where: short stacking energy: -245.795 Base-Backbone interact. energy: 1.475 local terms energy: -272.946983 where: bonds (distance) C4'-P energy: -49.410 bonds (distance) P-C4' energy: -51.211 flat angles C4'-P-C4' energy: -59.212 flat angles P-C4'-P energy: -40.440 tors. eta vs tors. theta energy: -72.674 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -897.691917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.691917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.291917 (E_RNA) where: Base-Base interactions energy: -512.872 where: short stacking energy: -233.675 Base-Backbone interact. energy: 0.688 local terms energy: -254.108540 where: bonds (distance) C4'-P energy: -39.940 bonds (distance) P-C4' energy: -59.401 flat angles C4'-P-C4' energy: -51.492 flat angles P-C4'-P energy: -37.490 tors. eta vs tors. theta energy: -65.785 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: 6, replica: 8 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -892.414631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.414631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.414631 (E_RNA) where: Base-Base interactions energy: -493.069 where: short stacking energy: -225.019 Base-Backbone interact. energy: 1.515 local terms energy: -265.860714 where: bonds (distance) C4'-P energy: -52.298 bonds (distance) P-C4' energy: -53.796 flat angles C4'-P-C4' energy: -55.627 flat angles P-C4'-P energy: -42.264 tors. eta vs tors. theta energy: -61.876 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: 7, replica: 3 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -807.382596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.382596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.182596 (E_RNA) where: Base-Base interactions energy: -436.817 where: short stacking energy: -186.809 Base-Backbone interact. energy: 2.669 local terms energy: -240.034609 where: bonds (distance) C4'-P energy: -49.486 bonds (distance) P-C4' energy: -57.755 flat angles C4'-P-C4' energy: -52.262 flat angles P-C4'-P energy: -37.750 tors. eta vs tors. theta energy: -42.781 Dist. restrs. and SS energy: -133.200 (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: 242 Temperature: 1.250000 Total energy: -793.327374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.327374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.127374 (E_RNA) where: Base-Base interactions energy: -432.251 where: short stacking energy: -188.638 Base-Backbone interact. energy: 0.344 local terms energy: -228.221136 where: bonds (distance) C4'-P energy: -36.811 bonds (distance) P-C4' energy: -49.399 flat angles C4'-P-C4' energy: -54.746 flat angles P-C4'-P energy: -31.410 tors. eta vs tors. theta energy: -55.855 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: 9, replica: 5 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -750.015346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.015346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.015346 (E_RNA) where: Base-Base interactions energy: -385.154 where: short stacking energy: -167.525 Base-Backbone interact. energy: -1.531 local terms energy: -228.330726 where: bonds (distance) C4'-P energy: -53.629 bonds (distance) P-C4' energy: -51.507 flat angles C4'-P-C4' energy: -40.314 flat angles P-C4'-P energy: -36.222 tors. eta vs tors. theta energy: -46.658 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: 10, replica: 10 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -760.206932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.206932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.206932 (E_RNA) where: Base-Base interactions energy: -424.274 where: short stacking energy: -177.642 Base-Backbone interact. energy: -0.773 local terms energy: -200.160239 where: bonds (distance) C4'-P energy: -47.048 bonds (distance) P-C4' energy: -39.545 flat angles C4'-P-C4' energy: -47.407 flat angles P-C4'-P energy: -29.444 tors. eta vs tors. theta energy: -36.716 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: 1, replica: 9 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -1096.785839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.785839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.785839 (E_RNA) where: Base-Base interactions energy: -662.514 where: short stacking energy: -279.320 Base-Backbone interact. energy: -0.750 local terms energy: -298.521395 where: bonds (distance) C4'-P energy: -57.598 bonds (distance) P-C4' energy: -57.420 flat angles C4'-P-C4' energy: -64.723 flat angles P-C4'-P energy: -34.778 tors. eta vs tors. theta energy: -84.003 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: 2, replica: 4 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -1042.258643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.258643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.458643 (E_RNA) where: Base-Base interactions energy: -652.255 where: short stacking energy: -256.686 Base-Backbone interact. energy: 1.255 local terms energy: -254.457832 where: bonds (distance) C4'-P energy: -50.092 bonds (distance) P-C4' energy: -44.328 flat angles C4'-P-C4' energy: -54.559 flat angles P-C4'-P energy: -40.474 tors. eta vs tors. theta energy: -65.005 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: 3, replica: 7 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -1002.302415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.302415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.102415 (E_RNA) where: Base-Base interactions energy: -589.702 where: short stacking energy: -237.136 Base-Backbone interact. energy: -2.297 local terms energy: -277.103938 where: bonds (distance) C4'-P energy: -45.206 bonds (distance) P-C4' energy: -52.205 flat angles C4'-P-C4' energy: -61.203 flat angles P-C4'-P energy: -49.487 tors. eta vs tors. theta energy: -69.002 Dist. restrs. and SS energy: -133.200 (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: 243 Temperature: 1.050000 Total energy: -985.465875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.465875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.665875 (E_RNA) where: Base-Base interactions energy: -572.953 where: short stacking energy: -230.303 Base-Backbone interact. energy: 0.542 local terms energy: -276.255038 where: bonds (distance) C4'-P energy: -38.845 bonds (distance) P-C4' energy: -53.266 flat angles C4'-P-C4' energy: -62.497 flat angles P-C4'-P energy: -47.838 tors. eta vs tors. theta energy: -73.809 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: 5, replica: 2 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -897.926035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.926035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.726035 (E_RNA) where: Base-Base interactions energy: -507.118 where: short stacking energy: -227.552 Base-Backbone interact. energy: -0.460 local terms energy: -257.147718 where: bonds (distance) C4'-P energy: -38.515 bonds (distance) P-C4' energy: -52.250 flat angles C4'-P-C4' energy: -60.102 flat angles P-C4'-P energy: -42.465 tors. eta vs tors. theta energy: -63.816 Dist. restrs. and SS energy: -133.200 (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: 243 Temperature: 1.150000 Total energy: -856.827370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.827370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.027370 (E_RNA) where: Base-Base interactions energy: -461.145 where: short stacking energy: -195.824 Base-Backbone interact. energy: -1.157 local terms energy: -257.725424 where: bonds (distance) C4'-P energy: -60.717 bonds (distance) P-C4' energy: -50.497 flat angles C4'-P-C4' energy: -50.250 flat angles P-C4'-P energy: -39.876 tors. eta vs tors. theta energy: -56.385 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: 7, replica: 3 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -822.649173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.649173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.449173 (E_RNA) where: Base-Base interactions energy: -446.015 where: short stacking energy: -200.226 Base-Backbone interact. energy: 0.048 local terms energy: -243.482823 where: bonds (distance) C4'-P energy: -43.753 bonds (distance) P-C4' energy: -57.655 flat angles C4'-P-C4' energy: -56.726 flat angles P-C4'-P energy: -33.163 tors. eta vs tors. theta energy: -52.186 Dist. restrs. and SS energy: -133.200 (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: -817.582261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.582261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.582261 (E_RNA) where: Base-Base interactions energy: -467.265 where: short stacking energy: -196.409 Base-Backbone interact. energy: -0.332 local terms energy: -214.985380 where: bonds (distance) C4'-P energy: -52.269 bonds (distance) P-C4' energy: -46.708 flat angles C4'-P-C4' energy: -45.631 flat angles P-C4'-P energy: -19.837 tors. eta vs tors. theta energy: -50.540 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: 9, replica: 5 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -768.747494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.747494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.947494 (E_RNA) where: Base-Base interactions energy: -422.598 where: short stacking energy: -178.784 Base-Backbone interact. energy: -0.662 local terms energy: -208.687778 where: bonds (distance) C4'-P energy: -47.890 bonds (distance) P-C4' energy: -48.535 flat angles C4'-P-C4' energy: -44.824 flat angles P-C4'-P energy: -26.496 tors. eta vs tors. theta energy: -40.942 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: 10, replica: 10 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -727.937189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.937189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.737189 (E_RNA) where: Base-Base interactions energy: -404.334 where: short stacking energy: -162.122 Base-Backbone interact. energy: -1.544 local terms energy: -188.859350 where: bonds (distance) C4'-P energy: -41.886 bonds (distance) P-C4' energy: -44.326 flat angles C4'-P-C4' energy: -44.811 flat angles P-C4'-P energy: -15.064 tors. eta vs tors. theta energy: -42.772 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -1111.346512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.346512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.546512 (E_RNA) where: Base-Base interactions energy: -666.322 where: short stacking energy: -269.211 Base-Backbone interact. energy: -2.128 local terms energy: -306.095949 where: bonds (distance) C4'-P energy: -66.059 bonds (distance) P-C4' energy: -62.940 flat angles C4'-P-C4' energy: -63.458 flat angles P-C4'-P energy: -35.936 tors. eta vs tors. theta energy: -77.703 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -1054.693386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.693386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.893386 (E_RNA) where: Base-Base interactions energy: -648.256 where: short stacking energy: -263.871 Base-Backbone interact. energy: -2.384 local terms energy: -267.253619 where: bonds (distance) C4'-P energy: -49.202 bonds (distance) P-C4' energy: -49.284 flat angles C4'-P-C4' energy: -59.319 flat angles P-C4'-P energy: -37.716 tors. eta vs tors. theta energy: -71.732 Dist. restrs. and SS energy: -136.800 (S_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: 244 Temperature: 1.000000 Total energy: -991.341687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.341687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.341687 (E_RNA) where: Base-Base interactions energy: -583.049 where: short stacking energy: -238.730 Base-Backbone interact. energy: -1.085 local terms energy: -272.207072 where: bonds (distance) C4'-P energy: -47.859 bonds (distance) P-C4' energy: -51.428 flat angles C4'-P-C4' energy: -67.896 flat angles P-C4'-P energy: -40.049 tors. eta vs tors. theta energy: -64.975 Dist. restrs. and SS energy: -135.000 (S_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: 244 Temperature: 1.050000 Total energy: -988.559301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.559301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.759301 (E_RNA) where: Base-Base interactions energy: -573.967 where: short stacking energy: -243.113 Base-Backbone interact. energy: -0.492 local terms energy: -277.301013 where: bonds (distance) C4'-P energy: -52.217 bonds (distance) P-C4' energy: -60.329 flat angles C4'-P-C4' energy: -58.123 flat angles P-C4'-P energy: -35.718 tors. eta vs tors. theta energy: -70.914 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -908.773613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.773613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.573613 (E_RNA) where: Base-Base interactions energy: -509.330 where: short stacking energy: -228.973 Base-Backbone interact. energy: 0.872 local terms energy: -267.115592 where: bonds (distance) C4'-P energy: -43.698 bonds (distance) P-C4' energy: -57.549 flat angles C4'-P-C4' energy: -57.795 flat angles P-C4'-P energy: -35.105 tors. eta vs tors. theta energy: -72.968 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: 6, replica: 8 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -867.859944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.859944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.659944 (E_RNA) where: Base-Base interactions energy: -492.965 where: short stacking energy: -229.445 Base-Backbone interact. energy: -1.236 local terms energy: -240.458860 where: bonds (distance) C4'-P energy: -43.323 bonds (distance) P-C4' energy: -58.434 flat angles C4'-P-C4' energy: -45.654 flat angles P-C4'-P energy: -32.083 tors. eta vs tors. theta energy: -60.966 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: 244 Temperature: 1.200000 Total energy: -902.623620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.623620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.823620 (E_RNA) where: Base-Base interactions energy: -496.858 where: short stacking energy: -202.547 Base-Backbone interact. energy: -1.415 local terms energy: -267.550611 where: bonds (distance) C4'-P energy: -52.634 bonds (distance) P-C4' energy: -46.694 flat angles C4'-P-C4' energy: -65.645 flat angles P-C4'-P energy: -35.382 tors. eta vs tors. theta energy: -67.195 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: 8, replica: 3 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -790.792887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.792887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.792887 (E_RNA) where: Base-Base interactions energy: -434.461 where: short stacking energy: -196.055 Base-Backbone interact. energy: -1.367 local terms energy: -219.964677 where: bonds (distance) C4'-P energy: -35.747 bonds (distance) P-C4' energy: -45.628 flat angles C4'-P-C4' energy: -48.205 flat angles P-C4'-P energy: -41.273 tors. eta vs tors. theta energy: -49.111 Dist. restrs. and SS energy: -135.000 (S_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: 244 Temperature: 1.300000 Total energy: -770.369454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.369454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.169454 (E_RNA) where: Base-Base interactions energy: -424.237 where: short stacking energy: -182.756 Base-Backbone interact. energy: 3.293 local terms energy: -216.226040 where: bonds (distance) C4'-P energy: -30.638 bonds (distance) P-C4' energy: -54.043 flat angles C4'-P-C4' energy: -43.261 flat angles P-C4'-P energy: -36.571 tors. eta vs tors. theta energy: -51.712 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: 10, replica: 5 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -731.323378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.323378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.923378 (E_RNA) where: Base-Base interactions energy: -402.377 where: short stacking energy: -173.375 Base-Backbone interact. energy: -1.642 local terms energy: -195.903660 where: bonds (distance) C4'-P energy: -37.703 bonds (distance) P-C4' energy: -43.941 flat angles C4'-P-C4' energy: -44.541 flat angles P-C4'-P energy: -26.384 tors. eta vs tors. theta energy: -43.335 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -1106.940879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.940879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.940879 (E_RNA) where: Base-Base interactions energy: -658.290 where: short stacking energy: -266.800 Base-Backbone interact. energy: -0.342 local terms energy: -313.308537 where: bonds (distance) C4'-P energy: -57.047 bonds (distance) P-C4' energy: -66.367 flat angles C4'-P-C4' energy: -65.080 flat angles P-C4'-P energy: -40.724 tors. eta vs tors. theta energy: -84.090 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: 2, replica: 4 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -1063.222583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.222583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.222583 (E_RNA) where: Base-Base interactions energy: -624.021 where: short stacking energy: -251.955 Base-Backbone interact. energy: 0.986 local terms energy: -305.187239 where: bonds (distance) C4'-P energy: -60.210 bonds (distance) P-C4' energy: -61.120 flat angles C4'-P-C4' energy: -56.906 flat angles P-C4'-P energy: -49.264 tors. eta vs tors. theta energy: -77.689 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: 3, replica: 7 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -1025.686397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.686397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.486397 (E_RNA) where: Base-Base interactions energy: -603.541 where: short stacking energy: -262.189 Base-Backbone interact. energy: -1.062 local terms energy: -287.883381 where: bonds (distance) C4'-P energy: -42.483 bonds (distance) P-C4' energy: -60.220 flat angles C4'-P-C4' energy: -60.236 flat angles P-C4'-P energy: -36.370 tors. eta vs tors. theta energy: -88.575 Dist. restrs. and SS energy: -133.200 (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: 245 Temperature: 1.050000 Total energy: -996.839186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.839186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.839186 (E_RNA) where: Base-Base interactions energy: -597.911 where: short stacking energy: -237.637 Base-Backbone interact. energy: 4.444 local terms energy: -268.372513 where: bonds (distance) C4'-P energy: -50.215 bonds (distance) P-C4' energy: -52.481 flat angles C4'-P-C4' energy: -61.063 flat angles P-C4'-P energy: -36.846 tors. eta vs tors. theta energy: -67.767 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: 5, replica: 2 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -887.318895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.318895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.518895 (E_RNA) where: Base-Base interactions energy: -482.841 where: short stacking energy: -208.639 Base-Backbone interact. energy: -1.893 local terms energy: -265.784329 where: bonds (distance) C4'-P energy: -55.536 bonds (distance) P-C4' energy: -55.303 flat angles C4'-P-C4' energy: -66.454 flat angles P-C4'-P energy: -27.567 tors. eta vs tors. theta energy: -60.924 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: 6, replica: 6 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -901.254116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.254116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.054116 (E_RNA) where: Base-Base interactions energy: -515.695 where: short stacking energy: -209.753 Base-Backbone interact. energy: 2.183 local terms energy: -254.542768 where: bonds (distance) C4'-P energy: -49.468 bonds (distance) P-C4' energy: -46.725 flat angles C4'-P-C4' energy: -61.683 flat angles P-C4'-P energy: -34.669 tors. eta vs tors. theta energy: -61.997 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: 7, replica: 8 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -856.497139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.497139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.497139 (E_RNA) where: Base-Base interactions energy: -481.950 where: short stacking energy: -210.962 Base-Backbone interact. energy: -0.622 local terms energy: -238.924174 where: bonds (distance) C4'-P energy: -42.045 bonds (distance) P-C4' energy: -55.345 flat angles C4'-P-C4' energy: -54.627 flat angles P-C4'-P energy: -24.713 tors. eta vs tors. theta energy: -62.194 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: 8, replica: 10 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -790.969907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.969907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.969907 (E_RNA) where: Base-Base interactions energy: -436.813 where: short stacking energy: -179.792 Base-Backbone interact. energy: -0.416 local terms energy: -218.740532 where: bonds (distance) C4'-P energy: -50.628 bonds (distance) P-C4' energy: -39.626 flat angles C4'-P-C4' energy: -43.234 flat angles P-C4'-P energy: -31.163 tors. eta vs tors. theta energy: -54.090 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: 9, replica: 3 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -762.045118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.045118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.045118 (E_RNA) where: Base-Base interactions energy: -407.781 where: short stacking energy: -175.362 Base-Backbone interact. energy: -0.593 local terms energy: -218.671015 where: bonds (distance) C4'-P energy: -44.206 bonds (distance) P-C4' energy: -49.520 flat angles C4'-P-C4' energy: -41.991 flat angles P-C4'-P energy: -33.829 tors. eta vs tors. theta energy: -49.126 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: 10, replica: 5 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -749.902049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.902049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.902049 (E_RNA) where: Base-Base interactions energy: -401.229 where: short stacking energy: -180.232 Base-Backbone interact. energy: -0.358 local terms energy: -213.315295 where: bonds (distance) C4'-P energy: -48.797 bonds (distance) P-C4' energy: -46.099 flat angles C4'-P-C4' energy: -48.478 flat angles P-C4'-P energy: -38.373 tors. eta vs tors. theta energy: -31.569 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -1076.378099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.378099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.378099 (E_RNA) where: Base-Base interactions energy: -648.537 where: short stacking energy: -253.877 Base-Backbone interact. energy: -1.557 local terms energy: -291.283709 where: bonds (distance) C4'-P energy: -56.991 bonds (distance) P-C4' energy: -58.243 flat angles C4'-P-C4' energy: -62.883 flat angles P-C4'-P energy: -37.599 tors. eta vs tors. theta energy: -75.567 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: 2, replica: 9 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -1083.253156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.253156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.253156 (E_RNA) where: Base-Base interactions energy: -661.566 where: short stacking energy: -278.227 Base-Backbone interact. energy: -0.570 local terms energy: -286.117168 where: bonds (distance) C4'-P energy: -53.027 bonds (distance) P-C4' energy: -51.068 flat angles C4'-P-C4' energy: -62.717 flat angles P-C4'-P energy: -36.291 tors. eta vs tors. theta energy: -83.015 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: 1 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -996.613044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.613044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.813044 (E_RNA) where: Base-Base interactions energy: -568.484 where: short stacking energy: -240.132 Base-Backbone interact. energy: -0.684 local terms energy: -290.645680 where: bonds (distance) C4'-P energy: -61.610 bonds (distance) P-C4' energy: -61.431 flat angles C4'-P-C4' energy: -55.064 flat angles P-C4'-P energy: -42.980 tors. eta vs tors. theta energy: -69.561 Dist. restrs. and SS energy: -136.800 (S_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: 246 Temperature: 1.050000 Total energy: -1009.054728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.054728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.854728 (E_RNA) where: Base-Base interactions energy: -589.163 where: short stacking energy: -254.756 Base-Backbone interact. energy: 1.361 local terms energy: -288.052888 where: bonds (distance) C4'-P energy: -51.871 bonds (distance) P-C4' energy: -58.829 flat angles C4'-P-C4' energy: -61.494 flat angles P-C4'-P energy: -39.210 tors. eta vs tors. theta energy: -76.649 Dist. restrs. and SS energy: -133.200 (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: 246 Temperature: 1.100000 Total energy: -923.245116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.245116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.445116 (E_RNA) where: Base-Base interactions energy: -530.563 where: short stacking energy: -228.610 Base-Backbone interact. energy: -1.527 local terms energy: -254.354895 where: bonds (distance) C4'-P energy: -44.772 bonds (distance) P-C4' energy: -46.488 flat angles C4'-P-C4' energy: -57.861 flat angles P-C4'-P energy: -36.373 tors. eta vs tors. theta energy: -68.861 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: 6, replica: 2 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -868.657792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.657792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.257792 (E_RNA) where: Base-Base interactions energy: -475.013 where: short stacking energy: -223.921 Base-Backbone interact. energy: -0.446 local terms energy: -261.798615 where: bonds (distance) C4'-P energy: -49.952 bonds (distance) P-C4' energy: -46.506 flat angles C4'-P-C4' energy: -56.910 flat angles P-C4'-P energy: -43.130 tors. eta vs tors. theta energy: -65.301 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: 7, replica: 10 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -801.665183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.665183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.665183 (E_RNA) where: Base-Base interactions energy: -447.876 where: short stacking energy: -206.413 Base-Backbone interact. energy: 7.829 local terms energy: -226.618046 where: bonds (distance) C4'-P energy: -36.371 bonds (distance) P-C4' energy: -48.792 flat angles C4'-P-C4' energy: -54.548 flat angles P-C4'-P energy: -28.306 tors. eta vs tors. theta energy: -58.601 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: 8, replica: 8 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -806.954876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.954876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.954876 (E_RNA) where: Base-Base interactions energy: -460.754 where: short stacking energy: -187.553 Base-Backbone interact. energy: -1.159 local terms energy: -210.042000 where: bonds (distance) C4'-P energy: -37.357 bonds (distance) P-C4' energy: -48.912 flat angles C4'-P-C4' energy: -44.700 flat angles P-C4'-P energy: -24.617 tors. eta vs tors. theta energy: -54.456 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: 9, replica: 3 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -759.660854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.660854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.260854 (E_RNA) where: Base-Base interactions energy: -406.995 where: short stacking energy: -174.350 Base-Backbone interact. energy: -0.472 local terms energy: -220.793359 where: bonds (distance) C4'-P energy: -51.693 bonds (distance) P-C4' energy: -38.612 flat angles C4'-P-C4' energy: -44.523 flat angles P-C4'-P energy: -41.611 tors. eta vs tors. theta energy: -44.354 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -755.432127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.432127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.432127 (E_RNA) where: Base-Base interactions energy: -412.163 where: short stacking energy: -168.715 Base-Backbone interact. energy: -0.034 local terms energy: -208.234932 where: bonds (distance) C4'-P energy: -48.057 bonds (distance) P-C4' energy: -33.761 flat angles C4'-P-C4' energy: -49.639 flat angles P-C4'-P energy: -34.065 tors. eta vs tors. theta energy: -42.712 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: 1, replica: 4 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -1076.346571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.346571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.546571 (E_RNA) where: Base-Base interactions energy: -665.726 where: short stacking energy: -257.416 Base-Backbone interact. energy: -1.517 local terms energy: -272.304299 where: bonds (distance) C4'-P energy: -48.959 bonds (distance) P-C4' energy: -52.475 flat angles C4'-P-C4' energy: -60.770 flat angles P-C4'-P energy: -35.840 tors. eta vs tors. theta energy: -74.261 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: 2, replica: 9 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -1075.483139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.483139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.483139 (E_RNA) where: Base-Base interactions energy: -652.538 where: short stacking energy: -263.614 Base-Backbone interact. energy: -2.614 local terms energy: -285.330918 where: bonds (distance) C4'-P energy: -47.374 bonds (distance) P-C4' energy: -52.694 flat angles C4'-P-C4' energy: -62.496 flat angles P-C4'-P energy: -42.353 tors. eta vs tors. theta energy: -80.413 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -986.307254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.307254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.507254 (E_RNA) where: Base-Base interactions energy: -569.668 where: short stacking energy: -256.774 Base-Backbone interact. energy: -0.980 local terms energy: -278.858945 where: bonds (distance) C4'-P energy: -42.790 bonds (distance) P-C4' energy: -51.898 flat angles C4'-P-C4' energy: -64.662 flat angles P-C4'-P energy: -45.135 tors. eta vs tors. theta energy: -74.374 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: 4, replica: 7 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -985.211144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.211144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.211144 (E_RNA) where: Base-Base interactions energy: -585.032 where: short stacking energy: -250.270 Base-Backbone interact. energy: -0.406 local terms energy: -264.773046 where: bonds (distance) C4'-P energy: -60.948 bonds (distance) P-C4' energy: -46.317 flat angles C4'-P-C4' energy: -52.762 flat angles P-C4'-P energy: -29.054 tors. eta vs tors. theta energy: -75.693 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -920.746391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.746391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.746391 (E_RNA) where: Base-Base interactions energy: -528.533 where: short stacking energy: -231.719 Base-Backbone interact. energy: 1.196 local terms energy: -258.409495 where: bonds (distance) C4'-P energy: -53.350 bonds (distance) P-C4' energy: -54.364 flat angles C4'-P-C4' energy: -56.433 flat angles P-C4'-P energy: -32.830 tors. eta vs tors. theta energy: -61.432 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: 6, replica: 2 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -838.201497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.201497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.001497 (E_RNA) where: Base-Base interactions energy: -463.633 where: short stacking energy: -214.630 Base-Backbone interact. energy: 0.751 local terms energy: -242.119071 where: bonds (distance) C4'-P energy: -50.571 bonds (distance) P-C4' energy: -43.815 flat angles C4'-P-C4' energy: -57.877 flat angles P-C4'-P energy: -28.942 tors. eta vs tors. theta energy: -60.914 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: 10 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -830.084238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.084238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.884238 (E_RNA) where: Base-Base interactions energy: -456.215 where: short stacking energy: -209.765 Base-Backbone interact. energy: -0.614 local terms energy: -240.054381 where: bonds (distance) C4'-P energy: -53.877 bonds (distance) P-C4' energy: -46.562 flat angles C4'-P-C4' energy: -52.368 flat angles P-C4'-P energy: -32.115 tors. eta vs tors. theta energy: -55.133 Dist. restrs. and SS energy: -133.200 (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: 247 Temperature: 1.250000 Total energy: -799.868606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.868606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.068606 (E_RNA) where: Base-Base interactions energy: -437.513 where: short stacking energy: -194.250 Base-Backbone interact. energy: 0.289 local terms energy: -225.844754 where: bonds (distance) C4'-P energy: -46.311 bonds (distance) P-C4' energy: -50.956 flat angles C4'-P-C4' energy: -40.128 flat angles P-C4'-P energy: -35.923 tors. eta vs tors. theta energy: -52.526 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -772.054113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.054113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.054113 (E_RNA) where: Base-Base interactions energy: -407.026 where: short stacking energy: -175.733 Base-Backbone interact. energy: -0.939 local terms energy: -229.088961 where: bonds (distance) C4'-P energy: -48.730 bonds (distance) P-C4' energy: -53.312 flat angles C4'-P-C4' energy: -55.565 flat angles P-C4'-P energy: -31.258 tors. eta vs tors. theta energy: -40.224 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -731.051297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.051297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.851297 (E_RNA) where: Base-Base interactions energy: -411.069 where: short stacking energy: -187.366 Base-Backbone interact. energy: 0.391 local terms energy: -187.172643 where: bonds (distance) C4'-P energy: -41.606 bonds (distance) P-C4' energy: -39.403 flat angles C4'-P-C4' energy: -43.888 flat angles P-C4'-P energy: -18.346 tors. eta vs tors. theta energy: -43.930 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -1088.228067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.228067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.228067 (E_RNA) where: Base-Base interactions energy: -662.809 where: short stacking energy: -274.739 Base-Backbone interact. energy: -1.327 local terms energy: -289.092137 where: bonds (distance) C4'-P energy: -49.530 bonds (distance) P-C4' energy: -56.536 flat angles C4'-P-C4' energy: -68.975 flat angles P-C4'-P energy: -36.894 tors. eta vs tors. theta energy: -77.157 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: 2, replica: 4 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -1061.515495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.515495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.115495 (E_RNA) where: Base-Base interactions energy: -651.153 where: short stacking energy: -257.255 Base-Backbone interact. energy: -1.132 local terms energy: -277.830065 where: bonds (distance) C4'-P energy: -49.853 bonds (distance) P-C4' energy: -57.640 flat angles C4'-P-C4' energy: -59.304 flat angles P-C4'-P energy: -37.827 tors. eta vs tors. theta energy: -73.207 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: 3, replica: 7 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -1014.730547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.730547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.730547 (E_RNA) where: Base-Base interactions energy: -600.142 where: short stacking energy: -265.208 Base-Backbone interact. energy: 0.264 local terms energy: -279.853368 where: bonds (distance) C4'-P energy: -50.444 bonds (distance) P-C4' energy: -44.987 flat angles C4'-P-C4' energy: -66.676 flat angles P-C4'-P energy: -38.508 tors. eta vs tors. theta energy: -79.238 Dist. restrs. and SS energy: -135.000 (S_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: 248 Temperature: 1.050000 Total energy: -954.017231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.017231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.017231 (E_RNA) where: Base-Base interactions energy: -538.717 where: short stacking energy: -215.098 Base-Backbone interact. energy: 0.557 local terms energy: -280.856740 where: bonds (distance) C4'-P energy: -62.248 bonds (distance) P-C4' energy: -53.565 flat angles C4'-P-C4' energy: -55.962 flat angles P-C4'-P energy: -40.079 tors. eta vs tors. theta energy: -69.003 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: 5, replica: 6 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -955.976689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.976689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.576689 (E_RNA) where: Base-Base interactions energy: -546.123 where: short stacking energy: -242.849 Base-Backbone interact. energy: -0.957 local terms energy: -277.496754 where: bonds (distance) C4'-P energy: -51.121 bonds (distance) P-C4' energy: -59.009 flat angles C4'-P-C4' energy: -54.265 flat angles P-C4'-P energy: -41.354 tors. eta vs tors. theta energy: -71.748 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -873.773816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.773816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.373816 (E_RNA) where: Base-Base interactions energy: -460.097 where: short stacking energy: -209.329 Base-Backbone interact. energy: -0.838 local terms energy: -281.438126 where: bonds (distance) C4'-P energy: -62.182 bonds (distance) P-C4' energy: -51.041 flat angles C4'-P-C4' energy: -55.864 flat angles P-C4'-P energy: -46.330 tors. eta vs tors. theta energy: -66.021 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -829.248740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.248740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.848740 (E_RNA) where: Base-Base interactions energy: -451.898 where: short stacking energy: -215.269 Base-Backbone interact. energy: -1.249 local terms energy: -244.702112 where: bonds (distance) C4'-P energy: -52.267 bonds (distance) P-C4' energy: -55.081 flat angles C4'-P-C4' energy: -46.078 flat angles P-C4'-P energy: -38.878 tors. eta vs tors. theta energy: -52.397 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -825.108712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.108712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.708712 (E_RNA) where: Base-Base interactions energy: -464.342 where: short stacking energy: -198.002 Base-Backbone interact. energy: -0.491 local terms energy: -228.875691 where: bonds (distance) C4'-P energy: -40.766 bonds (distance) P-C4' energy: -52.127 flat angles C4'-P-C4' energy: -56.998 flat angles P-C4'-P energy: -18.564 tors. eta vs tors. theta energy: -60.420 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -782.273861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.273861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.073861 (E_RNA) where: Base-Base interactions energy: -422.886 where: short stacking energy: -182.460 Base-Backbone interact. energy: -0.038 local terms energy: -226.149575 where: bonds (distance) C4'-P energy: -49.224 bonds (distance) P-C4' energy: -39.443 flat angles C4'-P-C4' energy: -54.967 flat angles P-C4'-P energy: -35.764 tors. eta vs tors. theta energy: -46.752 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -738.234301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.234301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.434301 (E_RNA) where: Base-Base interactions energy: -397.446 where: short stacking energy: -166.081 Base-Backbone interact. energy: -1.360 local terms energy: -202.628445 where: bonds (distance) C4'-P energy: -47.921 bonds (distance) P-C4' energy: -39.203 flat angles C4'-P-C4' energy: -54.413 flat angles P-C4'-P energy: -21.769 tors. eta vs tors. theta energy: -39.323 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -1103.290455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.290455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.490455 (E_RNA) where: Base-Base interactions energy: -659.861 where: short stacking energy: -269.138 Base-Backbone interact. energy: -0.241 local terms energy: -306.388165 where: bonds (distance) C4'-P energy: -60.175 bonds (distance) P-C4' energy: -57.836 flat angles C4'-P-C4' energy: -65.457 flat angles P-C4'-P energy: -43.197 tors. eta vs tors. theta energy: -79.722 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: 2, replica: 4 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -1068.018966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.018966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.218966 (E_RNA) where: Base-Base interactions energy: -646.148 where: short stacking energy: -247.688 Base-Backbone interact. energy: -1.368 local terms energy: -283.703011 where: bonds (distance) C4'-P energy: -55.153 bonds (distance) P-C4' energy: -47.945 flat angles C4'-P-C4' energy: -61.476 flat angles P-C4'-P energy: -42.083 tors. eta vs tors. theta energy: -77.046 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: 3, replica: 7 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -1024.795816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.795816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.395816 (E_RNA) where: Base-Base interactions energy: -619.940 where: short stacking energy: -253.368 Base-Backbone interact. energy: -0.299 local terms energy: -273.157568 where: bonds (distance) C4'-P energy: -56.672 bonds (distance) P-C4' energy: -46.666 flat angles C4'-P-C4' energy: -57.605 flat angles P-C4'-P energy: -37.887 tors. eta vs tors. theta energy: -74.327 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: 4, replica: 1 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -973.021809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.021809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.021809 (E_RNA) where: Base-Base interactions energy: -570.005 where: short stacking energy: -243.042 Base-Backbone interact. energy: -1.034 local terms energy: -266.982149 where: bonds (distance) C4'-P energy: -35.026 bonds (distance) P-C4' energy: -59.072 flat angles C4'-P-C4' energy: -62.053 flat angles P-C4'-P energy: -38.383 tors. eta vs tors. theta energy: -72.448 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: 5, replica: 6 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -954.540428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.540428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.340428 (E_RNA) where: Base-Base interactions energy: -556.821 where: short stacking energy: -236.527 Base-Backbone interact. energy: 2.400 local terms energy: -266.919497 where: bonds (distance) C4'-P energy: -51.921 bonds (distance) P-C4' energy: -47.453 flat angles C4'-P-C4' energy: -56.713 flat angles P-C4'-P energy: -44.534 tors. eta vs tors. theta energy: -66.298 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: 6, replica: 2 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -863.484479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.484479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.084479 (E_RNA) where: Base-Base interactions energy: -501.467 where: short stacking energy: -231.925 Base-Backbone interact. energy: 5.605 local terms energy: -236.222206 where: bonds (distance) C4'-P energy: -35.803 bonds (distance) P-C4' energy: -47.891 flat angles C4'-P-C4' energy: -52.100 flat angles P-C4'-P energy: -33.666 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: 7, replica: 10 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -816.669849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.669849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.869849 (E_RNA) where: Base-Base interactions energy: -450.749 where: short stacking energy: -211.104 Base-Backbone interact. energy: -1.300 local terms energy: -227.821377 where: bonds (distance) C4'-P energy: -42.129 bonds (distance) P-C4' energy: -54.702 flat angles C4'-P-C4' energy: -47.669 flat angles P-C4'-P energy: -30.396 tors. eta vs tors. theta energy: -52.926 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -825.534280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.534280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.534280 (E_RNA) where: Base-Base interactions energy: -449.781 where: short stacking energy: -186.637 Base-Backbone interact. energy: 0.530 local terms energy: -241.283256 where: bonds (distance) C4'-P energy: -53.187 bonds (distance) P-C4' energy: -49.191 flat angles C4'-P-C4' energy: -51.536 flat angles P-C4'-P energy: -30.599 tors. eta vs tors. theta energy: -56.771 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: 9, replica: 5 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -776.339867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.339867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.539867 (E_RNA) where: Base-Base interactions energy: -418.874 where: short stacking energy: -190.991 Base-Backbone interact. energy: -0.992 local terms energy: -228.673977 where: bonds (distance) C4'-P energy: -40.969 bonds (distance) P-C4' energy: -49.176 flat angles C4'-P-C4' energy: -54.799 flat angles P-C4'-P energy: -35.084 tors. eta vs tors. theta energy: -48.647 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: 249 Temperature: 1.350000 Total energy: -721.087947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.087947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.887947 (E_RNA) where: Base-Base interactions energy: -386.242 where: short stacking energy: -168.145 Base-Backbone interact. energy: -1.192 local terms energy: -200.454787 where: bonds (distance) C4'-P energy: -41.043 bonds (distance) P-C4' energy: -48.777 flat angles C4'-P-C4' energy: -41.789 flat angles P-C4'-P energy: -27.606 tors. eta vs tors. theta energy: -41.240 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: 1, replica: 9 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -1102.053886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.053886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.253886 (E_RNA) where: Base-Base interactions energy: -675.894 where: short stacking energy: -283.153 Base-Backbone interact. energy: -1.395 local terms energy: -287.965356 where: bonds (distance) C4'-P energy: -53.934 bonds (distance) P-C4' energy: -55.006 flat angles C4'-P-C4' energy: -58.977 flat angles P-C4'-P energy: -38.951 tors. eta vs tors. theta energy: -81.097 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: 2, replica: 4 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -1081.084507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.084507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.284507 (E_RNA) where: Base-Base interactions energy: -663.984 where: short stacking energy: -267.086 Base-Backbone interact. energy: 0.101 local terms energy: -280.401041 where: bonds (distance) C4'-P energy: -52.359 bonds (distance) P-C4' energy: -53.522 flat angles C4'-P-C4' energy: -65.474 flat angles P-C4'-P energy: -40.822 tors. eta vs tors. theta energy: -68.224 Dist. restrs. and SS energy: -136.800 (S_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: 250 Temperature: 1.000000 Total energy: -1023.046993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.046993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.046993 (E_RNA) where: Base-Base interactions energy: -601.467 where: short stacking energy: -251.246 Base-Backbone interact. energy: -1.867 local terms energy: -284.713010 where: bonds (distance) C4'-P energy: -50.090 bonds (distance) P-C4' energy: -58.030 flat angles C4'-P-C4' energy: -58.238 flat angles P-C4'-P energy: -40.177 tors. eta vs tors. theta energy: -78.178 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: 4, replica: 1 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -988.823319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.823319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.823319 (E_RNA) where: Base-Base interactions energy: -570.002 where: short stacking energy: -241.688 Base-Backbone interact. energy: 1.285 local terms energy: -285.106357 where: bonds (distance) C4'-P energy: -50.889 bonds (distance) P-C4' energy: -57.839 flat angles C4'-P-C4' energy: -57.980 flat angles P-C4'-P energy: -39.620 tors. eta vs tors. theta energy: -78.779 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: 5, replica: 6 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -939.767008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.767008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.767008 (E_RNA) where: Base-Base interactions energy: -546.955 where: short stacking energy: -225.671 Base-Backbone interact. energy: -0.203 local terms energy: -257.609114 where: bonds (distance) C4'-P energy: -52.710 bonds (distance) P-C4' energy: -48.187 flat angles C4'-P-C4' energy: -56.411 flat angles P-C4'-P energy: -35.947 tors. eta vs tors. theta energy: -64.354 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: 6, replica: 2 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -838.096153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.096153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.296153 (E_RNA) where: Base-Base interactions energy: -439.539 where: short stacking energy: -183.048 Base-Backbone interact. energy: 0.355 local terms energy: -262.112259 where: bonds (distance) C4'-P energy: -57.045 bonds (distance) P-C4' energy: -57.781 flat angles C4'-P-C4' energy: -50.735 flat angles P-C4'-P energy: -43.063 tors. eta vs tors. theta energy: -53.488 Dist. restrs. and SS energy: -136.800 (S_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: 250 Temperature: 1.200000 Total energy: -850.169132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.169132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.969132 (E_RNA) where: Base-Base interactions energy: -485.402 where: short stacking energy: -206.318 Base-Backbone interact. energy: -0.337 local terms energy: -231.230335 where: bonds (distance) C4'-P energy: -47.360 bonds (distance) P-C4' energy: -51.780 flat angles C4'-P-C4' energy: -53.290 flat angles P-C4'-P energy: -21.068 tors. eta vs tors. theta energy: -57.732 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: 8, replica: 10 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -801.084667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.084667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.284667 (E_RNA) where: Base-Base interactions energy: -429.952 where: short stacking energy: -199.850 Base-Backbone interact. energy: -1.131 local terms energy: -233.201366 where: bonds (distance) C4'-P energy: -46.193 bonds (distance) P-C4' energy: -46.481 flat angles C4'-P-C4' energy: -51.756 flat angles P-C4'-P energy: -35.104 tors. eta vs tors. theta energy: -53.668 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: 5 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -765.887582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.887582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.887582 (E_RNA) where: Base-Base interactions energy: -422.866 where: short stacking energy: -175.756 Base-Backbone interact. energy: 0.216 local terms energy: -208.238208 where: bonds (distance) C4'-P energy: -34.133 bonds (distance) P-C4' energy: -48.743 flat angles C4'-P-C4' energy: -51.953 flat angles P-C4'-P energy: -26.463 tors. eta vs tors. theta energy: -46.947 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: 10, replica: 3 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -721.203875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.203875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.803875 (E_RNA) where: Base-Base interactions energy: -384.244 where: short stacking energy: -167.849 Base-Backbone interact. energy: -2.634 local terms energy: -202.925112 where: bonds (distance) C4'-P energy: -38.992 bonds (distance) P-C4' energy: -52.508 flat angles C4'-P-C4' energy: -48.119 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: -39.447 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -1096.357803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.357803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.557803 (E_RNA) where: Base-Base interactions energy: -664.833 where: short stacking energy: -274.595 Base-Backbone interact. energy: -1.147 local terms energy: -293.577808 where: bonds (distance) C4'-P energy: -54.020 bonds (distance) P-C4' energy: -57.862 flat angles C4'-P-C4' energy: -60.324 flat angles P-C4'-P energy: -36.998 tors. eta vs tors. theta energy: -84.374 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: 2, replica: 4 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -1085.679626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.679626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.879626 (E_RNA) where: Base-Base interactions energy: -660.136 where: short stacking energy: -258.617 Base-Backbone interact. energy: 2.585 local terms energy: -291.329076 where: bonds (distance) C4'-P energy: -52.245 bonds (distance) P-C4' energy: -54.469 flat angles C4'-P-C4' energy: -59.586 flat angles P-C4'-P energy: -46.813 tors. eta vs tors. theta energy: -78.217 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: 3, replica: 7 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -1023.705086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.705086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.705086 (E_RNA) where: Base-Base interactions energy: -599.685 where: short stacking energy: -243.196 Base-Backbone interact. energy: -0.573 local terms energy: -288.446678 where: bonds (distance) C4'-P energy: -54.431 bonds (distance) P-C4' energy: -54.397 flat angles C4'-P-C4' energy: -59.191 flat angles P-C4'-P energy: -41.217 tors. eta vs tors. theta energy: -79.210 Dist. restrs. and SS energy: -135.000 (S_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: 251 Temperature: 1.050000 Total energy: -971.499112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.499112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.499112 (E_RNA) where: Base-Base interactions energy: -557.078 where: short stacking energy: -239.618 Base-Backbone interact. energy: -1.395 local terms energy: -278.025868 where: bonds (distance) C4'-P energy: -54.313 bonds (distance) P-C4' energy: -54.624 flat angles C4'-P-C4' energy: -51.390 flat angles P-C4'-P energy: -40.701 tors. eta vs tors. theta energy: -76.999 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: 5, replica: 6 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -947.258893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.258893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.058893 (E_RNA) where: Base-Base interactions energy: -554.411 where: short stacking energy: -237.668 Base-Backbone interact. energy: -0.148 local terms energy: -259.499833 where: bonds (distance) C4'-P energy: -57.307 bonds (distance) P-C4' energy: -39.645 flat angles C4'-P-C4' energy: -57.647 flat angles P-C4'-P energy: -37.217 tors. eta vs tors. theta energy: -67.684 Dist. restrs. and SS energy: -133.200 (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: 251 Temperature: 1.150000 Total energy: -854.803134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.803134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.803134 (E_RNA) where: Base-Base interactions energy: -468.572 where: short stacking energy: -198.503 Base-Backbone interact. energy: -1.759 local terms energy: -249.472020 where: bonds (distance) C4'-P energy: -48.762 bonds (distance) P-C4' energy: -55.377 flat angles C4'-P-C4' energy: -51.110 flat angles P-C4'-P energy: -33.968 tors. eta vs tors. theta energy: -60.256 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: 7, replica: 2 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -830.271719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.271719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.071719 (E_RNA) where: Base-Base interactions energy: -452.838 where: short stacking energy: -199.552 Base-Backbone interact. energy: 3.824 local terms energy: -248.058154 where: bonds (distance) C4'-P energy: -47.579 bonds (distance) P-C4' energy: -54.961 flat angles C4'-P-C4' energy: -52.269 flat angles P-C4'-P energy: -35.252 tors. eta vs tors. theta energy: -57.997 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: 5 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -787.347644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.347644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.347644 (E_RNA) where: Base-Base interactions energy: -410.222 where: short stacking energy: -181.671 Base-Backbone interact. energy: -0.513 local terms energy: -241.612254 where: bonds (distance) C4'-P energy: -49.661 bonds (distance) P-C4' energy: -63.218 flat angles C4'-P-C4' energy: -45.902 flat angles P-C4'-P energy: -36.660 tors. eta vs tors. theta energy: -46.171 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: 9, replica: 10 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -779.392493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.392493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.792493 (E_RNA) where: Base-Base interactions energy: -412.582 where: short stacking energy: -175.898 Base-Backbone interact. energy: 1.514 local terms energy: -238.725425 where: bonds (distance) C4'-P energy: -50.864 bonds (distance) P-C4' energy: -46.847 flat angles C4'-P-C4' energy: -61.361 flat angles P-C4'-P energy: -38.643 tors. eta vs tors. theta energy: -41.010 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -719.670951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.670951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.270951 (E_RNA) where: Base-Base interactions energy: -362.089 where: short stacking energy: -141.067 Base-Backbone interact. energy: 0.483 local terms energy: -226.665330 where: bonds (distance) C4'-P energy: -50.879 bonds (distance) P-C4' energy: -52.625 flat angles C4'-P-C4' energy: -53.023 flat angles P-C4'-P energy: -35.488 tors. eta vs tors. theta energy: -34.650 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -1107.187353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.187353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.387353 (E_RNA) where: Base-Base interactions energy: -661.381 where: short stacking energy: -273.087 Base-Backbone interact. energy: -1.835 local terms energy: -307.171100 where: bonds (distance) C4'-P energy: -59.443 bonds (distance) P-C4' energy: -55.931 flat angles C4'-P-C4' energy: -66.792 flat angles P-C4'-P energy: -37.798 tors. eta vs tors. theta energy: -87.207 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: 2, replica: 4 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -1072.234846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.234846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.034846 (E_RNA) where: Base-Base interactions energy: -645.830 where: short stacking energy: -264.027 Base-Backbone interact. energy: -1.251 local terms energy: -291.953488 where: bonds (distance) C4'-P energy: -62.267 bonds (distance) P-C4' energy: -56.549 flat angles C4'-P-C4' energy: -54.245 flat angles P-C4'-P energy: -45.440 tors. eta vs tors. theta energy: -73.452 Dist. restrs. and SS energy: -133.200 (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: 252 Temperature: 1.000000 Total energy: -1031.415869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.415869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.415869 (E_RNA) where: Base-Base interactions energy: -599.090 where: short stacking energy: -245.643 Base-Backbone interact. energy: -0.232 local terms energy: -297.094274 where: bonds (distance) C4'-P energy: -57.001 bonds (distance) P-C4' energy: -49.520 flat angles C4'-P-C4' energy: -68.480 flat angles P-C4'-P energy: -45.833 tors. eta vs tors. theta energy: -76.261 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -971.775728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.775728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.975728 (E_RNA) where: Base-Base interactions energy: -563.151 where: short stacking energy: -240.584 Base-Backbone interact. energy: -0.355 local terms energy: -271.469774 where: bonds (distance) C4'-P energy: -44.683 bonds (distance) P-C4' energy: -57.036 flat angles C4'-P-C4' energy: -59.300 flat angles P-C4'-P energy: -35.109 tors. eta vs tors. theta energy: -75.341 Dist. restrs. and SS energy: -136.800 (S_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: 252 Temperature: 1.100000 Total energy: -904.384464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.384464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.384464 (E_RNA) where: Base-Base interactions energy: -492.547 where: short stacking energy: -222.274 Base-Backbone interact. energy: -0.965 local terms energy: -275.871853 where: bonds (distance) C4'-P energy: -52.009 bonds (distance) P-C4' energy: -57.477 flat angles C4'-P-C4' energy: -59.355 flat angles P-C4'-P energy: -39.727 tors. eta vs tors. theta energy: -67.304 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: 6 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -930.273631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.273631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.073631 (E_RNA) where: Base-Base interactions energy: -547.477 where: short stacking energy: -229.866 Base-Backbone interact. energy: 0.226 local terms energy: -249.822455 where: bonds (distance) C4'-P energy: -52.780 bonds (distance) P-C4' energy: -42.048 flat angles C4'-P-C4' energy: -56.502 flat angles P-C4'-P energy: -36.201 tors. eta vs tors. theta energy: -62.291 Dist. restrs. and SS energy: -133.200 (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: 252 Temperature: 1.200000 Total energy: -835.206599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.206599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.606599 (E_RNA) where: Base-Base interactions energy: -453.449 where: short stacking energy: -208.089 Base-Backbone interact. energy: 0.279 local terms energy: -252.437043 where: bonds (distance) C4'-P energy: -52.535 bonds (distance) P-C4' energy: -54.012 flat angles C4'-P-C4' energy: -48.689 flat angles P-C4'-P energy: -36.489 tors. eta vs tors. theta energy: -60.712 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: 5 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -814.006425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.006425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.006425 (E_RNA) where: Base-Base interactions energy: -425.622 where: short stacking energy: -187.717 Base-Backbone interact. energy: -0.342 local terms energy: -253.042007 where: bonds (distance) C4'-P energy: -49.688 bonds (distance) P-C4' energy: -52.032 flat angles C4'-P-C4' energy: -52.064 flat angles P-C4'-P energy: -43.012 tors. eta vs tors. theta energy: -56.245 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: 9, replica: 10 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -769.221513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.221513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.021513 (E_RNA) where: Base-Base interactions energy: -415.531 where: short stacking energy: -173.203 Base-Backbone interact. energy: 0.679 local terms energy: -221.169334 where: bonds (distance) C4'-P energy: -40.967 bonds (distance) P-C4' energy: -54.184 flat angles C4'-P-C4' energy: -42.935 flat angles P-C4'-P energy: -37.053 tors. eta vs tors. theta energy: -46.031 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: 10, replica: 3 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -746.075171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.075171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.475171 (E_RNA) where: Base-Base interactions energy: -423.313 where: short stacking energy: -159.004 Base-Backbone interact. energy: 0.265 local terms energy: -193.427297 where: bonds (distance) C4'-P energy: -40.963 bonds (distance) P-C4' energy: -32.203 flat angles C4'-P-C4' energy: -50.617 flat angles P-C4'-P energy: -36.720 tors. eta vs tors. theta energy: -32.925 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -1081.888508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.888508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.088508 (E_RNA) where: Base-Base interactions energy: -646.401 where: short stacking energy: -258.353 Base-Backbone interact. energy: -0.930 local terms energy: -297.757152 where: bonds (distance) C4'-P energy: -55.717 bonds (distance) P-C4' energy: -55.604 flat angles C4'-P-C4' energy: -62.078 flat angles P-C4'-P energy: -41.090 tors. eta vs tors. theta energy: -83.267 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: 2, replica: 4 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -1072.980824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.980824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.780824 (E_RNA) where: Base-Base interactions energy: -657.656 where: short stacking energy: -243.285 Base-Backbone interact. energy: -0.434 local terms energy: -281.690894 where: bonds (distance) C4'-P energy: -53.766 bonds (distance) P-C4' energy: -55.963 flat angles C4'-P-C4' energy: -63.030 flat angles P-C4'-P energy: -35.181 tors. eta vs tors. theta energy: -73.751 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -1015.472213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.472213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.272213 (E_RNA) where: Base-Base interactions energy: -602.435 where: short stacking energy: -263.418 Base-Backbone interact. energy: -1.031 local terms energy: -278.806097 where: bonds (distance) C4'-P energy: -57.627 bonds (distance) P-C4' energy: -45.107 flat angles C4'-P-C4' energy: -58.578 flat angles P-C4'-P energy: -35.543 tors. eta vs tors. theta energy: -81.951 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -971.619786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.619786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.819786 (E_RNA) where: Base-Base interactions energy: -571.253 where: short stacking energy: -262.323 Base-Backbone interact. energy: -1.020 local terms energy: -262.546939 where: bonds (distance) C4'-P energy: -47.529 bonds (distance) P-C4' energy: -44.104 flat angles C4'-P-C4' energy: -54.590 flat angles P-C4'-P energy: -40.077 tors. eta vs tors. theta energy: -76.247 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: 5, replica: 8 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -885.045290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.045290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.045290 (E_RNA) where: Base-Base interactions energy: -476.587 where: short stacking energy: -219.839 Base-Backbone interact. energy: -0.613 local terms energy: -272.845199 where: bonds (distance) C4'-P energy: -54.255 bonds (distance) P-C4' energy: -49.852 flat angles C4'-P-C4' energy: -61.013 flat angles P-C4'-P energy: -44.423 tors. eta vs tors. theta energy: -63.302 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: 6, replica: 6 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -976.922080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.922080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.322080 (E_RNA) where: Base-Base interactions energy: -576.940 where: short stacking energy: -246.100 Base-Backbone interact. energy: -0.715 local terms energy: -269.667263 where: bonds (distance) C4'-P energy: -47.232 bonds (distance) P-C4' energy: -53.508 flat angles C4'-P-C4' energy: -49.302 flat angles P-C4'-P energy: -39.327 tors. eta vs tors. theta energy: -80.299 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -838.716474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.716474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.516474 (E_RNA) where: Base-Base interactions energy: -460.359 where: short stacking energy: -198.787 Base-Backbone interact. energy: 4.924 local terms energy: -250.081507 where: bonds (distance) C4'-P energy: -51.523 bonds (distance) P-C4' energy: -47.225 flat angles C4'-P-C4' energy: -56.741 flat angles P-C4'-P energy: -31.743 tors. eta vs tors. theta energy: -62.849 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: 8, replica: 10 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -795.949694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.949694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.749694 (E_RNA) where: Base-Base interactions energy: -431.378 where: short stacking energy: -189.935 Base-Backbone interact. energy: -0.689 local terms energy: -230.682567 where: bonds (distance) C4'-P energy: -49.525 bonds (distance) P-C4' energy: -40.445 flat angles C4'-P-C4' energy: -45.368 flat angles P-C4'-P energy: -41.524 tors. eta vs tors. theta energy: -53.820 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: 5 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -763.986102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.986102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.786102 (E_RNA) where: Base-Base interactions energy: -398.743 where: short stacking energy: -163.915 Base-Backbone interact. energy: -1.492 local terms energy: -230.551537 where: bonds (distance) C4'-P energy: -45.480 bonds (distance) P-C4' energy: -53.547 flat angles C4'-P-C4' energy: -50.022 flat angles P-C4'-P energy: -35.104 tors. eta vs tors. theta energy: -46.400 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: 10, replica: 3 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -761.138944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.138944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.938944 (E_RNA) where: Base-Base interactions energy: -394.406 where: short stacking energy: -172.137 Base-Backbone interact. energy: -1.662 local terms energy: -231.871433 where: bonds (distance) C4'-P energy: -44.698 bonds (distance) P-C4' energy: -56.499 flat angles C4'-P-C4' energy: -49.477 flat angles P-C4'-P energy: -35.798 tors. eta vs tors. theta energy: -45.399 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: 1, replica: 4 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -1095.686117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.686117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.486117 (E_RNA) where: Base-Base interactions energy: -677.515 where: short stacking energy: -263.149 Base-Backbone interact. energy: -1.700 local terms energy: -283.271672 where: bonds (distance) C4'-P energy: -43.646 bonds (distance) P-C4' energy: -58.395 flat angles C4'-P-C4' energy: -62.120 flat angles P-C4'-P energy: -47.440 tors. eta vs tors. theta energy: -71.670 Dist. restrs. and SS energy: -133.200 (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: 254 Temperature: 0.950000 Total energy: -1080.404717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.404717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.604717 (E_RNA) where: Base-Base interactions energy: -644.573 where: short stacking energy: -274.592 Base-Backbone interact. energy: -0.487 local terms energy: -298.544466 where: bonds (distance) C4'-P energy: -58.667 bonds (distance) P-C4' energy: -57.607 flat angles C4'-P-C4' energy: -59.822 flat angles P-C4'-P energy: -37.768 tors. eta vs tors. theta energy: -84.681 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: 7 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -1032.664168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.664168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.464168 (E_RNA) where: Base-Base interactions energy: -615.923 where: short stacking energy: -268.239 Base-Backbone interact. energy: -0.992 local terms energy: -282.549407 where: bonds (distance) C4'-P energy: -51.295 bonds (distance) P-C4' energy: -42.148 flat angles C4'-P-C4' energy: -64.592 flat angles P-C4'-P energy: -47.225 tors. eta vs tors. theta energy: -77.290 Dist. restrs. and SS energy: -133.200 (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: 254 Temperature: 1.050000 Total energy: -960.334826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.334826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.534826 (E_RNA) where: Base-Base interactions energy: -559.100 where: short stacking energy: -251.639 Base-Backbone interact. energy: -0.331 local terms energy: -264.103850 where: bonds (distance) C4'-P energy: -55.763 bonds (distance) P-C4' energy: -55.438 flat angles C4'-P-C4' energy: -52.285 flat angles P-C4'-P energy: -38.938 tors. eta vs tors. theta energy: -61.680 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: 5, replica: 6 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -972.470711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.470711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.070711 (E_RNA) where: Base-Base interactions energy: -562.026 where: short stacking energy: -254.759 Base-Backbone interact. energy: 3.352 local terms energy: -282.396507 where: bonds (distance) C4'-P energy: -61.665 bonds (distance) P-C4' energy: -51.605 flat angles C4'-P-C4' energy: -60.290 flat angles P-C4'-P energy: -36.705 tors. eta vs tors. theta energy: -72.132 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: 6, replica: 8 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -861.141379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.141379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.341379 (E_RNA) where: Base-Base interactions energy: -477.941 where: short stacking energy: -212.296 Base-Backbone interact. energy: 0.077 local terms energy: -246.476895 where: bonds (distance) C4'-P energy: -46.450 bonds (distance) P-C4' energy: -55.823 flat angles C4'-P-C4' energy: -53.769 flat angles P-C4'-P energy: -37.264 tors. eta vs tors. theta energy: -53.170 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -821.313712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.313712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.513712 (E_RNA) where: Base-Base interactions energy: -437.166 where: short stacking energy: -197.010 Base-Backbone interact. energy: -0.503 local terms energy: -246.845054 where: bonds (distance) C4'-P energy: -52.684 bonds (distance) P-C4' energy: -56.266 flat angles C4'-P-C4' energy: -55.014 flat angles P-C4'-P energy: -25.439 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: 8, replica: 2 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -811.504875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.504875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.104875 (E_RNA) where: Base-Base interactions energy: -433.049 where: short stacking energy: -188.856 Base-Backbone interact. energy: -0.403 local terms energy: -246.653119 where: bonds (distance) C4'-P energy: -50.507 bonds (distance) P-C4' energy: -59.469 flat angles C4'-P-C4' energy: -53.991 flat angles P-C4'-P energy: -32.714 tors. eta vs tors. theta energy: -49.971 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. 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: -763.679460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.679460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.879460 (E_RNA) where: Base-Base interactions energy: -404.867 where: short stacking energy: -155.726 Base-Backbone interact. energy: -0.862 local terms energy: -221.149953 where: bonds (distance) C4'-P energy: -52.298 bonds (distance) P-C4' energy: -44.912 flat angles C4'-P-C4' energy: -44.302 flat angles P-C4'-P energy: -36.531 tors. eta vs tors. theta energy: -43.107 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: 10, replica: 5 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -742.357498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.357498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.157498 (E_RNA) where: Base-Base interactions energy: -390.696 where: short stacking energy: -158.885 Base-Backbone interact. energy: -0.298 local terms energy: -218.163644 where: bonds (distance) C4'-P energy: -44.179 bonds (distance) P-C4' energy: -40.488 flat angles C4'-P-C4' energy: -44.128 flat angles P-C4'-P energy: -32.777 tors. eta vs tors. theta energy: -56.592 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -1083.643262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.643262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.843262 (E_RNA) where: Base-Base interactions energy: -664.349 where: short stacking energy: -266.371 Base-Backbone interact. energy: -0.325 local terms energy: -282.169807 where: bonds (distance) C4'-P energy: -51.808 bonds (distance) P-C4' energy: -59.944 flat angles C4'-P-C4' energy: -54.926 flat angles P-C4'-P energy: -39.550 tors. eta vs tors. theta energy: -75.942 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: 2, replica: 9 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -1073.701285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.701285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.901285 (E_RNA) where: Base-Base interactions energy: -649.670 where: short stacking energy: -256.367 Base-Backbone interact. energy: -0.697 local terms energy: -286.535197 where: bonds (distance) C4'-P energy: -53.796 bonds (distance) P-C4' energy: -57.750 flat angles C4'-P-C4' energy: -62.305 flat angles P-C4'-P energy: -37.894 tors. eta vs tors. theta energy: -74.791 Dist. restrs. and SS energy: -136.800 (S_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: 255 Temperature: 1.000000 Total energy: -1014.699430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.699430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.899430 (E_RNA) where: Base-Base interactions energy: -606.444 where: short stacking energy: -248.461 Base-Backbone interact. energy: -1.493 local terms energy: -269.961844 where: bonds (distance) C4'-P energy: -53.345 bonds (distance) P-C4' energy: -54.087 flat angles C4'-P-C4' energy: -58.221 flat angles P-C4'-P energy: -36.136 tors. eta vs tors. theta energy: -68.173 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: 4, replica: 1 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -967.025736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.025736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.625736 (E_RNA) where: Base-Base interactions energy: -584.138 where: short stacking energy: -253.218 Base-Backbone interact. energy: -0.187 local terms energy: -251.301360 where: bonds (distance) C4'-P energy: -42.802 bonds (distance) P-C4' energy: -46.942 flat angles C4'-P-C4' energy: -52.880 flat angles P-C4'-P energy: -41.058 tors. eta vs tors. theta energy: -67.619 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: 5, replica: 6 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -997.308785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.308785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.108785 (E_RNA) where: Base-Base interactions energy: -585.553 where: short stacking energy: -237.289 Base-Backbone interact. energy: 0.691 local terms energy: -279.246748 where: bonds (distance) C4'-P energy: -55.710 bonds (distance) P-C4' energy: -51.532 flat angles C4'-P-C4' energy: -58.427 flat angles P-C4'-P energy: -30.902 tors. eta vs tors. theta energy: -82.676 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: 6, replica: 8 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -881.992622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.992622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.192622 (E_RNA) where: Base-Base interactions energy: -503.519 where: short stacking energy: -215.801 Base-Backbone interact. energy: -1.702 local terms energy: -239.971308 where: bonds (distance) C4'-P energy: -50.674 bonds (distance) P-C4' energy: -51.560 flat angles C4'-P-C4' energy: -43.565 flat angles P-C4'-P energy: -42.093 tors. eta vs tors. theta energy: -52.080 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: 7, replica: 10 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -821.348981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.348981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.548981 (E_RNA) where: Base-Base interactions energy: -437.907 where: short stacking energy: -185.286 Base-Backbone interact. energy: -1.735 local terms energy: -244.906855 where: bonds (distance) C4'-P energy: -42.096 bonds (distance) P-C4' energy: -53.958 flat angles C4'-P-C4' energy: -58.002 flat angles P-C4'-P energy: -35.783 tors. eta vs tors. theta energy: -55.067 Dist. restrs. and SS energy: -136.800 (S_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: 255 Temperature: 1.250000 Total energy: -815.211665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.211665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.211665 (E_RNA) where: Base-Base interactions energy: -442.943 where: short stacking energy: -206.464 Base-Backbone interact. energy: -0.979 local terms energy: -236.289541 where: bonds (distance) C4'-P energy: -49.925 bonds (distance) P-C4' energy: -51.720 flat angles C4'-P-C4' energy: -51.657 flat angles P-C4'-P energy: -23.100 tors. eta vs tors. theta energy: -59.888 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: 9, replica: 3 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -760.026669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.026669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.826669 (E_RNA) where: Base-Base interactions energy: -403.620 where: short stacking energy: -178.968 Base-Backbone interact. energy: -1.769 local terms energy: -221.437583 where: bonds (distance) C4'-P energy: -53.301 bonds (distance) P-C4' energy: -51.224 flat angles C4'-P-C4' energy: -51.588 flat angles P-C4'-P energy: -23.118 tors. eta vs tors. theta energy: -42.206 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: 10, replica: 5 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -759.295758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.295758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.095758 (E_RNA) where: Base-Base interactions energy: -421.039 where: short stacking energy: -167.806 Base-Backbone interact. energy: -1.684 local terms energy: -203.372553 where: bonds (distance) C4'-P energy: -45.616 bonds (distance) P-C4' energy: -52.365 flat angles C4'-P-C4' energy: -44.136 flat angles P-C4'-P energy: -24.410 tors. eta vs tors. theta energy: -36.846 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: 1, replica: 9 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -1075.698140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.698140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.898140 (E_RNA) where: Base-Base interactions energy: -648.815 where: short stacking energy: -267.238 Base-Backbone interact. energy: -0.604 local terms energy: -289.479704 where: bonds (distance) C4'-P energy: -49.862 bonds (distance) P-C4' energy: -58.012 flat angles C4'-P-C4' energy: -62.146 flat angles P-C4'-P energy: -43.652 tors. eta vs tors. theta energy: -75.808 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: 4 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -1076.185416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.185416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.985416 (E_RNA) where: Base-Base interactions energy: -658.566 where: short stacking energy: -267.572 Base-Backbone interact. energy: -1.710 local terms energy: -282.709626 where: bonds (distance) C4'-P energy: -47.346 bonds (distance) P-C4' energy: -59.159 flat angles C4'-P-C4' energy: -62.398 flat angles P-C4'-P energy: -39.056 tors. eta vs tors. theta energy: -74.750 Dist. restrs. and SS energy: -133.200 (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: 256 Temperature: 1.000000 Total energy: -1030.035880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.035880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.235880 (E_RNA) where: Base-Base interactions energy: -610.441 where: short stacking energy: -270.194 Base-Backbone interact. energy: -0.773 local terms energy: -282.021875 where: bonds (distance) C4'-P energy: -49.414 bonds (distance) P-C4' energy: -56.457 flat angles C4'-P-C4' energy: -61.057 flat angles P-C4'-P energy: -40.309 tors. eta vs tors. theta energy: -74.784 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: 4, replica: 1 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -967.756700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.756700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.756700 (E_RNA) where: Base-Base interactions energy: -568.845 where: short stacking energy: -230.446 Base-Backbone interact. energy: -1.260 local terms energy: -262.652138 where: bonds (distance) C4'-P energy: -47.449 bonds (distance) P-C4' energy: -55.161 flat angles C4'-P-C4' energy: -61.286 flat angles P-C4'-P energy: -33.096 tors. eta vs tors. theta energy: -65.660 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: 5, replica: 6 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -993.328211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.328211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.528211 (E_RNA) where: Base-Base interactions energy: -574.417 where: short stacking energy: -252.540 Base-Backbone interact. energy: 2.898 local terms energy: -285.009022 where: bonds (distance) C4'-P energy: -47.653 bonds (distance) P-C4' energy: -58.361 flat angles C4'-P-C4' energy: -63.336 flat angles P-C4'-P energy: -34.987 tors. eta vs tors. theta energy: -80.672 Dist. restrs. and SS energy: -136.800 (S_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: 256 Temperature: 1.150000 Total energy: -850.551762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.551762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.151762 (E_RNA) where: Base-Base interactions energy: -449.339 where: short stacking energy: -203.336 Base-Backbone interact. energy: -0.634 local terms energy: -269.178503 where: bonds (distance) C4'-P energy: -58.693 bonds (distance) P-C4' energy: -63.442 flat angles C4'-P-C4' energy: -45.490 flat angles P-C4'-P energy: -36.716 tors. eta vs tors. theta energy: -64.837 Dist. restrs. and SS energy: -131.400 (S_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: 256 Temperature: 1.200000 Total energy: -843.713837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.713837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.713837 (E_RNA) where: Base-Base interactions energy: -456.380 where: short stacking energy: -200.824 Base-Backbone interact. energy: -0.956 local terms energy: -251.378173 where: bonds (distance) C4'-P energy: -49.211 bonds (distance) P-C4' energy: -43.478 flat angles C4'-P-C4' energy: -56.686 flat angles P-C4'-P energy: -43.040 tors. eta vs tors. theta energy: -58.963 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: 8, replica: 10 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -784.546293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.546293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.346293 (E_RNA) where: Base-Base interactions energy: -422.090 where: short stacking energy: -172.245 Base-Backbone interact. energy: -1.488 local terms energy: -227.767792 where: bonds (distance) C4'-P energy: -41.289 bonds (distance) P-C4' energy: -53.447 flat angles C4'-P-C4' energy: -53.742 flat angles P-C4'-P energy: -32.595 tors. eta vs tors. theta energy: -46.694 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: 9, replica: 5 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -739.702733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.702733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.102733 (E_RNA) where: Base-Base interactions energy: -399.130 where: short stacking energy: -174.533 Base-Backbone interact. energy: -0.293 local terms energy: -210.679579 where: bonds (distance) C4'-P energy: -43.440 bonds (distance) P-C4' energy: -43.582 flat angles C4'-P-C4' energy: -54.853 flat angles P-C4'-P energy: -31.540 tors. eta vs tors. theta energy: -37.264 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -717.854042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.854042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.654042 (E_RNA) where: Base-Base interactions energy: -386.674 where: short stacking energy: -152.935 Base-Backbone interact. energy: 0.195 local terms energy: -198.175158 where: bonds (distance) C4'-P energy: -37.691 bonds (distance) P-C4' energy: -52.300 flat angles C4'-P-C4' energy: -49.407 flat angles P-C4'-P energy: -24.484 tors. eta vs tors. theta energy: -34.293 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -1068.238884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.238884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.238884 (E_RNA) where: Base-Base interactions energy: -641.912 where: short stacking energy: -276.614 Base-Backbone interact. energy: -1.375 local terms energy: -289.952690 where: bonds (distance) C4'-P energy: -57.102 bonds (distance) P-C4' energy: -59.138 flat angles C4'-P-C4' energy: -60.665 flat angles P-C4'-P energy: -38.416 tors. eta vs tors. theta energy: -74.632 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: 2, replica: 4 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -1069.015820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.015820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.015820 (E_RNA) where: Base-Base interactions energy: -642.394 where: short stacking energy: -251.057 Base-Backbone interact. energy: -1.291 local terms energy: -290.330672 where: bonds (distance) C4'-P energy: -53.187 bonds (distance) P-C4' energy: -59.597 flat angles C4'-P-C4' energy: -63.002 flat angles P-C4'-P energy: -43.382 tors. eta vs tors. theta energy: -71.163 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: 3, replica: 7 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -988.064739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.064739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.064739 (E_RNA) where: Base-Base interactions energy: -586.592 where: short stacking energy: -246.292 Base-Backbone interact. energy: -0.723 local terms energy: -265.749812 where: bonds (distance) C4'-P energy: -49.285 bonds (distance) P-C4' energy: -55.573 flat angles C4'-P-C4' energy: -53.616 flat angles P-C4'-P energy: -36.471 tors. eta vs tors. theta energy: -70.805 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: 4, replica: 6 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -1002.681159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.681159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.681159 (E_RNA) where: Base-Base interactions energy: -591.865 where: short stacking energy: -256.746 Base-Backbone interact. energy: -0.199 local terms energy: -275.617432 where: bonds (distance) C4'-P energy: -48.646 bonds (distance) P-C4' energy: -46.642 flat angles C4'-P-C4' energy: -63.838 flat angles P-C4'-P energy: -34.776 tors. eta vs tors. theta energy: -81.716 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: 1 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -949.857884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.857884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.657884 (E_RNA) where: Base-Base interactions energy: -554.351 where: short stacking energy: -229.137 Base-Backbone interact. energy: 1.626 local terms energy: -263.932536 where: bonds (distance) C4'-P energy: -51.519 bonds (distance) P-C4' energy: -51.740 flat angles C4'-P-C4' energy: -60.956 flat angles P-C4'-P energy: -34.344 tors. eta vs tors. theta energy: -65.373 Dist. restrs. and SS energy: -133.200 (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: 257 Temperature: 1.150000 Total energy: -862.163854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.163854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.563854 (E_RNA) where: Base-Base interactions energy: -457.451 where: short stacking energy: -201.324 Base-Backbone interact. energy: 0.021 local terms energy: -275.133540 where: bonds (distance) C4'-P energy: -49.052 bonds (distance) P-C4' energy: -54.475 flat angles C4'-P-C4' energy: -63.500 flat angles P-C4'-P energy: -39.761 tors. eta vs tors. theta energy: -68.345 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: 7, replica: 8 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -838.352163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.352163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.352163 (E_RNA) where: Base-Base interactions energy: -451.861 where: short stacking energy: -187.898 Base-Backbone interact. energy: -0.516 local terms energy: -250.974943 where: bonds (distance) C4'-P energy: -55.544 bonds (distance) P-C4' energy: -42.823 flat angles C4'-P-C4' energy: -57.406 flat angles P-C4'-P energy: -36.573 tors. eta vs tors. theta energy: -58.629 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: 8, replica: 10 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -802.618623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.618623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.618623 (E_RNA) where: Base-Base interactions energy: -432.961 where: short stacking energy: -191.460 Base-Backbone interact. energy: -0.946 local terms energy: -242.711436 where: bonds (distance) C4'-P energy: -48.095 bonds (distance) P-C4' energy: -46.087 flat angles C4'-P-C4' energy: -55.282 flat angles P-C4'-P energy: -30.379 tors. eta vs tors. theta energy: -62.869 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: 5 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -752.290854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.290854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.290855 (E_RNA) where: Base-Base interactions energy: -404.308 where: short stacking energy: -167.081 Base-Backbone interact. energy: -0.956 local terms energy: -221.027218 where: bonds (distance) C4'-P energy: -45.008 bonds (distance) P-C4' energy: -49.915 flat angles C4'-P-C4' energy: -57.233 flat angles P-C4'-P energy: -31.459 tors. eta vs tors. theta energy: -37.412 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: 257 Temperature: 1.350000 Total energy: -732.920827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.920827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.920827 (E_RNA) where: Base-Base interactions energy: -389.234 where: short stacking energy: -152.679 Base-Backbone interact. energy: 0.842 local terms energy: -209.528607 where: bonds (distance) C4'-P energy: -44.973 bonds (distance) P-C4' energy: -52.965 flat angles C4'-P-C4' energy: -49.834 flat angles P-C4'-P energy: -30.998 tors. eta vs tors. theta energy: -30.759 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -1084.608027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.608027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.208027 (E_RNA) where: Base-Base interactions energy: -655.496 where: short stacking energy: -270.717 Base-Backbone interact. energy: -0.173 local terms energy: -297.538809 where: bonds (distance) C4'-P energy: -65.231 bonds (distance) P-C4' energy: -57.202 flat angles C4'-P-C4' energy: -62.405 flat angles P-C4'-P energy: -34.799 tors. eta vs tors. theta energy: -77.902 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: 2, replica: 4 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -1071.629713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.629713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.829713 (E_RNA) where: Base-Base interactions energy: -663.831 where: short stacking energy: -258.825 Base-Backbone interact. energy: 0.542 local terms energy: -271.541440 where: bonds (distance) C4'-P energy: -50.909 bonds (distance) P-C4' energy: -54.028 flat angles C4'-P-C4' energy: -58.034 flat angles P-C4'-P energy: -41.412 tors. eta vs tors. theta energy: -67.158 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: 6 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -1026.077839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.077839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.277839 (E_RNA) where: Base-Base interactions energy: -604.580 where: short stacking energy: -244.989 Base-Backbone interact. energy: -0.844 local terms energy: -283.854374 where: bonds (distance) C4'-P energy: -58.991 bonds (distance) P-C4' energy: -57.921 flat angles C4'-P-C4' energy: -57.288 flat angles P-C4'-P energy: -30.444 tors. eta vs tors. theta energy: -79.211 Dist. restrs. and SS energy: -136.800 (S_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: 258 Temperature: 1.050000 Total energy: -1016.376498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.376498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.576498 (E_RNA) where: Base-Base interactions energy: -586.879 where: short stacking energy: -248.573 Base-Backbone interact. energy: -1.660 local terms energy: -291.037568 where: bonds (distance) C4'-P energy: -58.708 bonds (distance) P-C4' energy: -48.801 flat angles C4'-P-C4' energy: -60.098 flat angles P-C4'-P energy: -46.218 tors. eta vs tors. theta energy: -77.213 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: 1 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -977.002845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.002845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.202845 (E_RNA) where: Base-Base interactions energy: -572.483 where: short stacking energy: -234.538 Base-Backbone interact. energy: -1.117 local terms energy: -275.602987 where: bonds (distance) C4'-P energy: -51.507 bonds (distance) P-C4' energy: -55.292 flat angles C4'-P-C4' energy: -63.139 flat angles P-C4'-P energy: -39.157 tors. eta vs tors. theta energy: -66.508 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: 258 Temperature: 1.150000 Total energy: -854.563034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.563034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.563034 (E_RNA) where: Base-Base interactions energy: -472.012 where: short stacking energy: -214.083 Base-Backbone interact. energy: 0.505 local terms energy: -248.055809 where: bonds (distance) C4'-P energy: -51.208 bonds (distance) P-C4' energy: -50.904 flat angles C4'-P-C4' energy: -56.127 flat angles P-C4'-P energy: -30.877 tors. eta vs tors. theta energy: -58.940 Dist. restrs. and SS energy: -135.000 (S_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: 258 Temperature: 1.200000 Total energy: -843.575532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.575532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.775532 (E_RNA) where: Base-Base interactions energy: -489.496 where: short stacking energy: -213.617 Base-Backbone interact. energy: 0.242 local terms energy: -217.521163 where: bonds (distance) C4'-P energy: -22.912 bonds (distance) P-C4' energy: -46.107 flat angles C4'-P-C4' energy: -51.046 flat angles P-C4'-P energy: -38.103 tors. eta vs tors. theta energy: -59.353 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -782.623856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.623856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.823856 (E_RNA) where: Base-Base interactions energy: -433.794 where: short stacking energy: -183.891 Base-Backbone interact. energy: 0.795 local terms energy: -212.825206 where: bonds (distance) C4'-P energy: -38.434 bonds (distance) P-C4' energy: -42.555 flat angles C4'-P-C4' energy: -56.102 flat angles P-C4'-P energy: -31.930 tors. eta vs tors. theta energy: -43.805 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -766.154158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.154158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.754158 (E_RNA) where: Base-Base interactions energy: -418.242 where: short stacking energy: -179.751 Base-Backbone interact. energy: -3.091 local terms energy: -222.421544 where: bonds (distance) C4'-P energy: -54.081 bonds (distance) P-C4' energy: -34.334 flat angles C4'-P-C4' energy: -59.066 flat angles P-C4'-P energy: -22.418 tors. eta vs tors. theta energy: -52.522 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -749.736996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.736996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.336996 (E_RNA) where: Base-Base interactions energy: -393.742 where: short stacking energy: -167.971 Base-Backbone interact. energy: -1.012 local terms energy: -223.582338 where: bonds (distance) C4'-P energy: -46.704 bonds (distance) P-C4' energy: -49.980 flat angles C4'-P-C4' energy: -49.498 flat angles P-C4'-P energy: -25.573 tors. eta vs tors. theta energy: -51.828 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -1086.342974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.342974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.542974 (E_RNA) where: Base-Base interactions energy: -662.588 where: short stacking energy: -278.417 Base-Backbone interact. energy: 4.711 local terms energy: -291.665902 where: bonds (distance) C4'-P energy: -57.869 bonds (distance) P-C4' energy: -55.627 flat angles C4'-P-C4' energy: -61.473 flat angles P-C4'-P energy: -40.998 tors. eta vs tors. theta energy: -75.700 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: 2, replica: 4 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -1067.900508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.900508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.900508 (E_RNA) where: Base-Base interactions energy: -644.169 where: short stacking energy: -250.641 Base-Backbone interact. energy: -1.836 local terms energy: -286.895055 where: bonds (distance) C4'-P energy: -47.623 bonds (distance) P-C4' energy: -58.516 flat angles C4'-P-C4' energy: -66.775 flat angles P-C4'-P energy: -42.587 tors. eta vs tors. theta energy: -71.394 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: 3, replica: 6 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -1028.688720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.688720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.688720 (E_RNA) where: Base-Base interactions energy: -596.313 where: short stacking energy: -259.184 Base-Backbone interact. energy: -1.718 local terms energy: -295.658291 where: bonds (distance) C4'-P energy: -52.155 bonds (distance) P-C4' energy: -57.350 flat angles C4'-P-C4' energy: -66.410 flat angles P-C4'-P energy: -41.757 tors. eta vs tors. theta energy: -77.986 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: 4, replica: 7 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -1009.221085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.221085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.421085 (E_RNA) where: Base-Base interactions energy: -607.416 where: short stacking energy: -264.321 Base-Backbone interact. energy: -1.566 local terms energy: -263.439588 where: bonds (distance) C4'-P energy: -46.232 bonds (distance) P-C4' energy: -50.670 flat angles C4'-P-C4' energy: -59.848 flat angles P-C4'-P energy: -35.704 tors. eta vs tors. theta energy: -70.985 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: 5, replica: 1 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -980.533579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.533579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.533579 (E_RNA) where: Base-Base interactions energy: -578.847 where: short stacking energy: -239.961 Base-Backbone interact. energy: -0.575 local terms energy: -266.112433 where: bonds (distance) C4'-P energy: -48.476 bonds (distance) P-C4' energy: -54.319 flat angles C4'-P-C4' energy: -59.556 flat angles P-C4'-P energy: -34.937 tors. eta vs tors. theta energy: -68.825 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: 6, replica: 8 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -873.457589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.457589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.457589 (E_RNA) where: Base-Base interactions energy: -483.866 where: short stacking energy: -221.096 Base-Backbone interact. energy: -1.171 local terms energy: -253.420369 where: bonds (distance) C4'-P energy: -43.115 bonds (distance) P-C4' energy: -51.199 flat angles C4'-P-C4' energy: -54.928 flat angles P-C4'-P energy: -38.879 tors. eta vs tors. theta energy: -65.300 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: 7, replica: 2 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -814.565201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.565201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.565201 (E_RNA) where: Base-Base interactions energy: -438.302 where: short stacking energy: -196.314 Base-Backbone interact. energy: -0.267 local terms energy: -240.995746 where: bonds (distance) C4'-P energy: -50.076 bonds (distance) P-C4' energy: -43.764 flat angles C4'-P-C4' energy: -57.702 flat angles P-C4'-P energy: -36.105 tors. eta vs tors. theta energy: -53.349 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -809.719851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.719851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.719851 (E_RNA) where: Base-Base interactions energy: -454.547 where: short stacking energy: -204.643 Base-Backbone interact. energy: -1.278 local terms energy: -218.895005 where: bonds (distance) C4'-P energy: -36.588 bonds (distance) P-C4' energy: -37.451 flat angles C4'-P-C4' energy: -52.279 flat angles P-C4'-P energy: -37.793 tors. eta vs tors. theta energy: -54.783 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: 9, replica: 10 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -765.492036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.492036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.492036 (E_RNA) where: Base-Base interactions energy: -415.103 where: short stacking energy: -175.454 Base-Backbone interact. energy: -0.146 local terms energy: -215.243447 where: bonds (distance) C4'-P energy: -50.626 bonds (distance) P-C4' energy: -48.704 flat angles C4'-P-C4' energy: -51.812 flat angles P-C4'-P energy: -27.434 tors. eta vs tors. theta energy: -36.668 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: 10, replica: 5 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -736.658653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.658653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.658653 (E_RNA) where: Base-Base interactions energy: -407.730 where: short stacking energy: -166.049 Base-Backbone interact. energy: -0.501 local terms energy: -193.427896 where: bonds (distance) C4'-P energy: -42.041 bonds (distance) P-C4' energy: -44.847 flat angles C4'-P-C4' energy: -35.056 flat angles P-C4'-P energy: -31.642 tors. eta vs tors. theta energy: -39.843 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -1089.760236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.760236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.960236 (E_RNA) where: Base-Base interactions energy: -663.983 where: short stacking energy: -255.571 Base-Backbone interact. energy: 0.818 local terms energy: -289.795338 where: bonds (distance) C4'-P energy: -57.904 bonds (distance) P-C4' energy: -56.338 flat angles C4'-P-C4' energy: -59.851 flat angles P-C4'-P energy: -47.078 tors. eta vs tors. theta energy: -68.624 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: 2, replica: 9 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -1077.027114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.027114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.027114 (E_RNA) where: Base-Base interactions energy: -646.407 where: short stacking energy: -265.345 Base-Backbone interact. energy: -0.704 local terms energy: -294.916291 where: bonds (distance) C4'-P energy: -60.352 bonds (distance) P-C4' energy: -58.862 flat angles C4'-P-C4' energy: -64.696 flat angles P-C4'-P energy: -42.026 tors. eta vs tors. theta energy: -68.979 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: 3, replica: 7 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -1021.780635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.780635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.780635 (E_RNA) where: Base-Base interactions energy: -589.542 where: short stacking energy: -250.818 Base-Backbone interact. energy: -0.811 local terms energy: -296.427038 where: bonds (distance) C4'-P energy: -62.526 bonds (distance) P-C4' energy: -55.046 flat angles C4'-P-C4' energy: -57.750 flat angles P-C4'-P energy: -44.591 tors. eta vs tors. theta energy: -76.513 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: 4, replica: 6 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -1022.952799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.952799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.552799 (E_RNA) where: Base-Base interactions energy: -593.763 where: short stacking energy: -251.899 Base-Backbone interact. energy: -0.324 local terms energy: -297.465370 where: bonds (distance) C4'-P energy: -51.400 bonds (distance) P-C4' energy: -51.326 flat angles C4'-P-C4' energy: -66.736 flat angles P-C4'-P energy: -42.538 tors. eta vs tors. theta energy: -85.465 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: 5, replica: 1 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -951.701369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.701369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.501369 (E_RNA) where: Base-Base interactions energy: -545.247 where: short stacking energy: -222.506 Base-Backbone interact. energy: 0.859 local terms energy: -274.113367 where: bonds (distance) C4'-P energy: -49.211 bonds (distance) P-C4' energy: -58.692 flat angles C4'-P-C4' energy: -54.027 flat angles P-C4'-P energy: -43.210 tors. eta vs tors. theta energy: -68.974 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: 6, replica: 8 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -865.548617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.548617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.748617 (E_RNA) where: Base-Base interactions energy: -457.580 where: short stacking energy: -197.431 Base-Backbone interact. energy: -0.178 local terms energy: -270.991552 where: bonds (distance) C4'-P energy: -49.436 bonds (distance) P-C4' energy: -54.490 flat angles C4'-P-C4' energy: -64.397 flat angles P-C4'-P energy: -44.648 tors. eta vs tors. theta energy: -58.021 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: 7, replica: 3 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -822.740394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.740394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.340394 (E_RNA) where: Base-Base interactions energy: -466.138 where: short stacking energy: -196.264 Base-Backbone interact. energy: -0.665 local terms energy: -224.536981 where: bonds (distance) C4'-P energy: -45.977 bonds (distance) P-C4' energy: -44.330 flat angles C4'-P-C4' energy: -53.582 flat angles P-C4'-P energy: -33.369 tors. eta vs tors. theta energy: -47.279 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: 2 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -806.070169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.070169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.070169 (E_RNA) where: Base-Base interactions energy: -426.088 where: short stacking energy: -201.513 Base-Backbone interact. energy: -1.447 local terms energy: -243.534740 where: bonds (distance) C4'-P energy: -51.468 bonds (distance) P-C4' energy: -46.454 flat angles C4'-P-C4' energy: -52.395 flat angles P-C4'-P energy: -39.878 tors. eta vs tors. theta energy: -53.339 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: 9, replica: 10 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -787.083268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.083268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.283268 (E_RNA) where: Base-Base interactions energy: -428.033 where: short stacking energy: -188.070 Base-Backbone interact. energy: -0.410 local terms energy: -221.839765 where: bonds (distance) C4'-P energy: -39.117 bonds (distance) P-C4' energy: -49.156 flat angles C4'-P-C4' energy: -53.767 flat angles P-C4'-P energy: -26.152 tors. eta vs tors. theta energy: -53.648 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: 10, replica: 5 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -737.834217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.834217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.834217 (E_RNA) where: Base-Base interactions energy: -400.075 where: short stacking energy: -171.657 Base-Backbone interact. energy: -2.181 local terms energy: -200.578041 where: bonds (distance) C4'-P energy: -41.894 bonds (distance) P-C4' energy: -33.805 flat angles C4'-P-C4' energy: -56.482 flat angles P-C4'-P energy: -22.804 tors. eta vs tors. theta energy: -45.594 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: 1, replica: 4 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -1092.516887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.516887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.516887 (E_RNA) where: Base-Base interactions energy: -668.300 where: short stacking energy: -255.907 Base-Backbone interact. energy: 1.959 local terms energy: -291.175595 where: bonds (distance) C4'-P energy: -52.032 bonds (distance) P-C4' energy: -55.630 flat angles C4'-P-C4' energy: -66.644 flat angles P-C4'-P energy: -43.605 tors. eta vs tors. theta energy: -73.264 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: 2, replica: 9 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -1070.768916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.768916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.968916 (E_RNA) where: Base-Base interactions energy: -638.539 where: short stacking energy: -256.673 Base-Backbone interact. energy: -1.175 local terms energy: -294.254959 where: bonds (distance) C4'-P energy: -60.304 bonds (distance) P-C4' energy: -59.365 flat angles C4'-P-C4' energy: -58.972 flat angles P-C4'-P energy: -40.135 tors. eta vs tors. theta energy: -75.479 Dist. restrs. and SS energy: -136.800 (S_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: 261 Temperature: 1.000000 Total energy: -1037.326936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.326936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.526936 (E_RNA) where: Base-Base interactions energy: -607.820 where: short stacking energy: -247.897 Base-Backbone interact. energy: 0.463 local terms energy: -293.170378 where: bonds (distance) C4'-P energy: -55.962 bonds (distance) P-C4' energy: -50.442 flat angles C4'-P-C4' energy: -58.365 flat angles P-C4'-P energy: -46.760 tors. eta vs tors. theta energy: -81.641 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: 4, replica: 6 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -1022.839505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.839505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.839505 (E_RNA) where: Base-Base interactions energy: -602.442 where: short stacking energy: -242.595 Base-Backbone interact. energy: -0.771 local terms energy: -284.626815 where: bonds (distance) C4'-P energy: -54.943 bonds (distance) P-C4' energy: -53.422 flat angles C4'-P-C4' energy: -59.587 flat angles P-C4'-P energy: -39.492 tors. eta vs tors. theta energy: -77.183 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: 5, replica: 1 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -972.739567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.739567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.739567 (E_RNA) where: Base-Base interactions energy: -560.033 where: short stacking energy: -226.526 Base-Backbone interact. energy: -1.188 local terms energy: -276.518822 where: bonds (distance) C4'-P energy: -44.436 bonds (distance) P-C4' energy: -56.005 flat angles C4'-P-C4' energy: -57.458 flat angles P-C4'-P energy: -42.481 tors. eta vs tors. theta energy: -76.138 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: 6, replica: 3 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -833.745239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.745239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.945239 (E_RNA) where: Base-Base interactions energy: -465.470 where: short stacking energy: -204.224 Base-Backbone interact. energy: 0.124 local terms energy: -231.599209 where: bonds (distance) C4'-P energy: -41.518 bonds (distance) P-C4' energy: -52.581 flat angles C4'-P-C4' energy: -49.529 flat angles P-C4'-P energy: -38.643 tors. eta vs tors. theta energy: -49.329 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: 7, replica: 8 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -809.156644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.156644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.956644 (E_RNA) where: Base-Base interactions energy: -439.094 where: short stacking energy: -175.190 Base-Backbone interact. energy: 3.838 local terms energy: -240.701463 where: bonds (distance) C4'-P energy: -52.322 bonds (distance) P-C4' energy: -52.480 flat angles C4'-P-C4' energy: -52.036 flat angles P-C4'-P energy: -29.353 tors. eta vs tors. theta energy: -54.511 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: 8, replica: 2 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -806.613806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.613806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.813806 (E_RNA) where: Base-Base interactions energy: -429.468 where: short stacking energy: -194.486 Base-Backbone interact. energy: 0.806 local terms energy: -250.151730 where: bonds (distance) C4'-P energy: -51.582 bonds (distance) P-C4' energy: -54.339 flat angles C4'-P-C4' energy: -53.045 flat angles P-C4'-P energy: -36.626 tors. eta vs tors. theta energy: -54.559 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: 10 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -762.822251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.822251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.222251 (E_RNA) where: Base-Base interactions energy: -409.537 where: short stacking energy: -163.306 Base-Backbone interact. energy: -1.523 local terms energy: -222.161730 where: bonds (distance) C4'-P energy: -46.650 bonds (distance) P-C4' energy: -50.794 flat angles C4'-P-C4' energy: -43.094 flat angles P-C4'-P energy: -37.491 tors. eta vs tors. theta energy: -44.132 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -736.149376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.149376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.749376 (E_RNA) where: Base-Base interactions energy: -393.385 where: short stacking energy: -156.798 Base-Backbone interact. energy: -1.832 local terms energy: -209.532716 where: bonds (distance) C4'-P energy: -40.962 bonds (distance) P-C4' energy: -50.845 flat angles C4'-P-C4' energy: -43.753 flat angles P-C4'-P energy: -33.640 tors. eta vs tors. theta energy: -40.333 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -1103.883156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.883156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.883156 (E_RNA) where: Base-Base interactions energy: -665.844 where: short stacking energy: -267.594 Base-Backbone interact. energy: 1.518 local terms energy: -304.557081 where: bonds (distance) C4'-P energy: -59.896 bonds (distance) P-C4' energy: -55.781 flat angles C4'-P-C4' energy: -67.997 flat angles P-C4'-P energy: -44.886 tors. eta vs tors. theta energy: -75.997 Dist. restrs. and SS energy: -135.000 (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: 262 Temperature: 0.950000 Total energy: -1069.264634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.264634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.464634 (E_RNA) where: Base-Base interactions energy: -648.326 where: short stacking energy: -272.483 Base-Backbone interact. energy: 0.354 local terms energy: -284.492846 where: bonds (distance) C4'-P energy: -51.588 bonds (distance) P-C4' energy: -61.345 flat angles C4'-P-C4' energy: -59.630 flat angles P-C4'-P energy: -35.066 tors. eta vs tors. theta energy: -76.864 Dist. restrs. and SS energy: -136.800 (S_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: 262 Temperature: 1.000000 Total energy: -1044.449816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.449816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.449816 (E_RNA) where: Base-Base interactions energy: -620.702 where: short stacking energy: -261.854 Base-Backbone interact. energy: -0.252 local terms energy: -288.496039 where: bonds (distance) C4'-P energy: -49.965 bonds (distance) P-C4' energy: -49.656 flat angles C4'-P-C4' energy: -60.066 flat angles P-C4'-P energy: -46.646 tors. eta vs tors. theta energy: -82.163 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: 4, replica: 7 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -1009.810660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.810660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.010660 (E_RNA) where: Base-Base interactions energy: -597.935 where: short stacking energy: -256.946 Base-Backbone interact. energy: -0.111 local terms energy: -274.963697 where: bonds (distance) C4'-P energy: -54.868 bonds (distance) P-C4' energy: -53.775 flat angles C4'-P-C4' energy: -60.931 flat angles P-C4'-P energy: -30.222 tors. eta vs tors. theta energy: -75.167 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: 5, replica: 1 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -952.764773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.764773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.964773 (E_RNA) where: Base-Base interactions energy: -558.972 where: short stacking energy: -223.537 Base-Backbone interact. energy: -1.077 local terms energy: -255.915951 where: bonds (distance) C4'-P energy: -44.136 bonds (distance) P-C4' energy: -59.104 flat angles C4'-P-C4' energy: -60.554 flat angles P-C4'-P energy: -37.865 tors. eta vs tors. theta energy: -54.256 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: 6, replica: 3 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -854.712088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.712088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.712088 (E_RNA) where: Base-Base interactions energy: -467.115 where: short stacking energy: -205.447 Base-Backbone interact. energy: -1.048 local terms energy: -251.548634 where: bonds (distance) C4'-P energy: -48.005 bonds (distance) P-C4' energy: -60.310 flat angles C4'-P-C4' energy: -54.646 flat angles P-C4'-P energy: -30.599 tors. eta vs tors. theta energy: -57.988 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: 7, replica: 8 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -868.547395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.547395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.547395 (E_RNA) where: Base-Base interactions energy: -503.255 where: short stacking energy: -201.293 Base-Backbone interact. energy: -1.741 local terms energy: -228.551561 where: bonds (distance) C4'-P energy: -41.513 bonds (distance) P-C4' energy: -51.568 flat angles C4'-P-C4' energy: -52.940 flat angles P-C4'-P energy: -24.414 tors. eta vs tors. theta energy: -58.115 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: 8, replica: 2 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -780.082612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.082612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.682612 (E_RNA) where: Base-Base interactions energy: -428.162 where: short stacking energy: -190.906 Base-Backbone interact. energy: -0.717 local terms energy: -219.803808 where: bonds (distance) C4'-P energy: -36.146 bonds (distance) P-C4' energy: -53.149 flat angles C4'-P-C4' energy: -45.337 flat angles P-C4'-P energy: -32.391 tors. eta vs tors. theta energy: -52.781 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: 9, replica: 10 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -781.954533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.954533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.954533 (E_RNA) where: Base-Base interactions energy: -411.936 where: short stacking energy: -179.754 Base-Backbone interact. energy: -0.843 local terms energy: -234.175424 where: bonds (distance) C4'-P energy: -45.111 bonds (distance) P-C4' energy: -47.263 flat angles C4'-P-C4' energy: -57.542 flat angles P-C4'-P energy: -34.227 tors. eta vs tors. theta energy: -50.033 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: 5 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -717.087218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.087218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.287218 (E_RNA) where: Base-Base interactions energy: -388.202 where: short stacking energy: -150.954 Base-Backbone interact. energy: 3.105 local terms energy: -195.190050 where: bonds (distance) C4'-P energy: -40.954 bonds (distance) P-C4' energy: -42.331 flat angles C4'-P-C4' energy: -48.144 flat angles P-C4'-P energy: -30.345 tors. eta vs tors. theta energy: -33.416 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -1103.967854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.967854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.167854 (E_RNA) where: Base-Base interactions energy: -687.631 where: short stacking energy: -267.990 Base-Backbone interact. energy: -0.237 local terms energy: -279.299543 where: bonds (distance) C4'-P energy: -57.122 bonds (distance) P-C4' energy: -52.461 flat angles C4'-P-C4' energy: -61.972 flat angles P-C4'-P energy: -36.398 tors. eta vs tors. theta energy: -71.346 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: 2, replica: 6 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -1046.687416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.687416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.887416 (E_RNA) where: Base-Base interactions energy: -623.677 where: short stacking energy: -273.875 Base-Backbone interact. energy: -0.460 local terms energy: -285.750651 where: bonds (distance) C4'-P energy: -51.712 bonds (distance) P-C4' energy: -55.325 flat angles C4'-P-C4' energy: -63.267 flat angles P-C4'-P energy: -36.930 tors. eta vs tors. theta energy: -78.517 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: 3, replica: 9 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -1054.229337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.229337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.029337 (E_RNA) where: Base-Base interactions energy: -629.835 where: short stacking energy: -265.717 Base-Backbone interact. energy: -0.651 local terms energy: -290.543841 where: bonds (distance) C4'-P energy: -49.989 bonds (distance) P-C4' energy: -55.724 flat angles C4'-P-C4' energy: -62.875 flat angles P-C4'-P energy: -40.455 tors. eta vs tors. theta energy: -81.501 Dist. restrs. and SS energy: -133.200 (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: 263 Temperature: 1.050000 Total energy: -972.295082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.295082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.495082 (E_RNA) where: Base-Base interactions energy: -571.393 where: short stacking energy: -223.819 Base-Backbone interact. energy: -0.642 local terms energy: -263.459975 where: bonds (distance) C4'-P energy: -43.597 bonds (distance) P-C4' energy: -60.483 flat angles C4'-P-C4' energy: -61.630 flat angles P-C4'-P energy: -37.298 tors. eta vs tors. theta energy: -60.452 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: 5, replica: 7 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -973.478755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.478755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.278755 (E_RNA) where: Base-Base interactions energy: -579.930 where: short stacking energy: -235.261 Base-Backbone interact. energy: -0.513 local terms energy: -259.835207 where: bonds (distance) C4'-P energy: -54.126 bonds (distance) P-C4' energy: -44.753 flat angles C4'-P-C4' energy: -53.626 flat angles P-C4'-P energy: -35.683 tors. eta vs tors. theta energy: -71.647 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: 6, replica: 8 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -892.669372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.669372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.669372 (E_RNA) where: Base-Base interactions energy: -507.420 where: short stacking energy: -208.023 Base-Backbone interact. energy: -2.752 local terms energy: -247.497060 where: bonds (distance) C4'-P energy: -51.319 bonds (distance) P-C4' energy: -39.111 flat angles C4'-P-C4' energy: -58.198 flat angles P-C4'-P energy: -37.516 tors. eta vs tors. theta energy: -61.354 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: 7, replica: 3 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -809.659783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.659783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.259783 (E_RNA) where: Base-Base interactions energy: -442.348 where: short stacking energy: -194.393 Base-Backbone interact. energy: -0.370 local terms energy: -235.542071 where: bonds (distance) C4'-P energy: -52.157 bonds (distance) P-C4' energy: -57.156 flat angles C4'-P-C4' energy: -48.015 flat angles P-C4'-P energy: -26.932 tors. eta vs tors. theta energy: -51.283 Dist. restrs. and SS energy: -131.400 (S_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: 263 Temperature: 1.250000 Total energy: -790.560846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.560846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.560846 (E_RNA) where: Base-Base interactions energy: -431.404 where: short stacking energy: -182.022 Base-Backbone interact. energy: -0.601 local terms energy: -223.556654 where: bonds (distance) C4'-P energy: -44.484 bonds (distance) P-C4' energy: -50.786 flat angles C4'-P-C4' energy: -49.221 flat angles P-C4'-P energy: -27.967 tors. eta vs tors. theta energy: -51.099 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: 9, replica: 10 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -773.206199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.206199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.806199 (E_RNA) where: Base-Base interactions energy: -411.858 where: short stacking energy: -188.655 Base-Backbone interact. energy: -0.787 local terms energy: -229.161179 where: bonds (distance) C4'-P energy: -47.830 bonds (distance) P-C4' energy: -35.395 flat angles C4'-P-C4' energy: -47.094 flat angles P-C4'-P energy: -36.141 tors. eta vs tors. theta energy: -62.700 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -743.493158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.493158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.893158 (E_RNA) where: Base-Base interactions energy: -394.681 where: short stacking energy: -165.769 Base-Backbone interact. energy: -1.462 local terms energy: -217.749587 where: bonds (distance) C4'-P energy: -43.322 bonds (distance) P-C4' energy: -51.200 flat angles C4'-P-C4' energy: -53.211 flat angles P-C4'-P energy: -31.108 tors. eta vs tors. theta energy: -38.909 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: 1, replica: 4 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -1085.824561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.824561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.424561 (E_RNA) where: Base-Base interactions energy: -666.577 where: short stacking energy: -264.118 Base-Backbone interact. energy: -0.772 local terms energy: -287.076443 where: bonds (distance) C4'-P energy: -52.612 bonds (distance) P-C4' energy: -57.183 flat angles C4'-P-C4' energy: -58.534 flat angles P-C4'-P energy: -42.263 tors. eta vs tors. theta energy: -76.484 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -1040.615650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.615650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.615650 (E_RNA) where: Base-Base interactions energy: -605.228 where: short stacking energy: -255.885 Base-Backbone interact. energy: -0.410 local terms energy: -299.977165 where: bonds (distance) C4'-P energy: -60.041 bonds (distance) P-C4' energy: -55.362 flat angles C4'-P-C4' energy: -65.645 flat angles P-C4'-P energy: -37.432 tors. eta vs tors. theta energy: -81.498 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: 3, replica: 9 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -1052.862864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.862864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.062864 (E_RNA) where: Base-Base interactions energy: -626.809 where: short stacking energy: -246.387 Base-Backbone interact. energy: -0.770 local terms energy: -288.484224 where: bonds (distance) C4'-P energy: -53.787 bonds (distance) P-C4' energy: -57.898 flat angles C4'-P-C4' energy: -59.266 flat angles P-C4'-P energy: -37.942 tors. eta vs tors. theta energy: -79.592 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: 4, replica: 1 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -991.525658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.525658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.125658 (E_RNA) where: Base-Base interactions energy: -593.604 where: short stacking energy: -237.393 Base-Backbone interact. energy: -1.549 local terms energy: -264.972105 where: bonds (distance) C4'-P energy: -49.577 bonds (distance) P-C4' energy: -49.406 flat angles C4'-P-C4' energy: -54.716 flat angles P-C4'-P energy: -35.613 tors. eta vs tors. theta energy: -75.660 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: 5, replica: 7 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -973.989545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.989545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.789546 (E_RNA) where: Base-Base interactions energy: -573.024 where: short stacking energy: -222.213 Base-Backbone interact. energy: -0.593 local terms energy: -267.172510 where: bonds (distance) C4'-P energy: -51.974 bonds (distance) P-C4' energy: -48.496 flat angles C4'-P-C4' energy: -58.752 flat angles P-C4'-P energy: -36.884 tors. eta vs tors. theta energy: -71.066 Dist. restrs. and SS energy: -133.200 (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: -889.782306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.782306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.782306 (E_RNA) where: Base-Base interactions energy: -501.786 where: short stacking energy: -229.957 Base-Backbone interact. energy: -0.051 local terms energy: -252.945491 where: bonds (distance) C4'-P energy: -41.247 bonds (distance) P-C4' energy: -46.478 flat angles C4'-P-C4' energy: -55.787 flat angles P-C4'-P energy: -38.445 tors. eta vs tors. theta energy: -70.988 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: 7, replica: 2 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -791.284281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.284281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.884281 (E_RNA) where: Base-Base interactions energy: -435.633 where: short stacking energy: -187.569 Base-Backbone interact. energy: -0.381 local terms energy: -223.870092 where: bonds (distance) C4'-P energy: -40.176 bonds (distance) P-C4' energy: -41.704 flat angles C4'-P-C4' energy: -59.279 flat angles P-C4'-P energy: -27.635 tors. eta vs tors. theta energy: -55.077 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: 8, replica: 3 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -778.085891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.085891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.685891 (E_RNA) where: Base-Base interactions energy: -394.548 where: short stacking energy: -170.665 Base-Backbone interact. energy: -0.573 local terms energy: -251.565137 where: bonds (distance) C4'-P energy: -56.724 bonds (distance) P-C4' energy: -60.367 flat angles C4'-P-C4' energy: -44.898 flat angles P-C4'-P energy: -37.577 tors. eta vs tors. theta energy: -52.000 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -773.378452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.378452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.378452 (E_RNA) where: Base-Base interactions energy: -422.503 where: short stacking energy: -183.979 Base-Backbone interact. energy: 1.021 local terms energy: -216.897021 where: bonds (distance) C4'-P energy: -42.830 bonds (distance) P-C4' energy: -40.413 flat angles C4'-P-C4' energy: -55.091 flat angles P-C4'-P energy: -36.819 tors. eta vs tors. theta energy: -41.745 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: 10, replica: 5 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -722.552944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.552944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.952944 (E_RNA) where: Base-Base interactions energy: -383.271 where: short stacking energy: -154.628 Base-Backbone interact. energy: -0.534 local terms energy: -209.147503 where: bonds (distance) C4'-P energy: -30.832 bonds (distance) P-C4' energy: -64.075 flat angles C4'-P-C4' energy: -56.554 flat angles P-C4'-P energy: -26.165 tors. eta vs tors. theta energy: -31.522 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -1080.702313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.702313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.502313 (E_RNA) where: Base-Base interactions energy: -660.683 where: short stacking energy: -265.502 Base-Backbone interact. energy: 2.299 local terms energy: -289.118666 where: bonds (distance) C4'-P energy: -49.322 bonds (distance) P-C4' energy: -62.979 flat angles C4'-P-C4' energy: -60.289 flat angles P-C4'-P energy: -42.286 tors. eta vs tors. theta energy: -74.243 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: 9 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -1063.156773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.156773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.356773 (E_RNA) where: Base-Base interactions energy: -637.796 where: short stacking energy: -266.173 Base-Backbone interact. energy: 2.880 local terms energy: -291.440954 where: bonds (distance) C4'-P energy: -56.521 bonds (distance) P-C4' energy: -52.082 flat angles C4'-P-C4' energy: -58.838 flat angles P-C4'-P energy: -43.015 tors. eta vs tors. theta energy: -80.985 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: 3, replica: 6 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -1028.391924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.391924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.591924 (E_RNA) where: Base-Base interactions energy: -603.184 where: short stacking energy: -259.670 Base-Backbone interact. energy: -0.779 local terms energy: -287.628883 where: bonds (distance) C4'-P energy: -54.926 bonds (distance) P-C4' energy: -55.168 flat angles C4'-P-C4' energy: -61.131 flat angles P-C4'-P energy: -39.023 tors. eta vs tors. theta energy: -77.381 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: 1 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -990.277918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.277918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.277918 (E_RNA) where: Base-Base interactions energy: -587.019 where: short stacking energy: -235.129 Base-Backbone interact. energy: -0.782 local terms energy: -267.476574 where: bonds (distance) C4'-P energy: -49.976 bonds (distance) P-C4' energy: -56.204 flat angles C4'-P-C4' energy: -53.207 flat angles P-C4'-P energy: -33.508 tors. eta vs tors. theta energy: -74.581 Dist. restrs. and SS energy: -135.000 (S_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: -963.266516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.266516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.066516 (E_RNA) where: Base-Base interactions energy: -559.420 where: short stacking energy: -237.569 Base-Backbone interact. energy: -0.724 local terms energy: -269.922984 where: bonds (distance) C4'-P energy: -50.642 bonds (distance) P-C4' energy: -49.201 flat angles C4'-P-C4' energy: -64.028 flat angles P-C4'-P energy: -40.225 tors. eta vs tors. theta energy: -65.827 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: 8 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -863.182804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.182804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.582804 (E_RNA) where: Base-Base interactions energy: -481.006 where: short stacking energy: -203.553 Base-Backbone interact. energy: -0.645 local terms energy: -251.931630 where: bonds (distance) C4'-P energy: -55.440 bonds (distance) P-C4' energy: -54.238 flat angles C4'-P-C4' energy: -50.522 flat angles P-C4'-P energy: -36.356 tors. eta vs tors. theta energy: -55.376 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: 7, replica: 2 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -785.025317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.025317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.025317 (E_RNA) where: Base-Base interactions energy: -412.816 where: short stacking energy: -185.023 Base-Backbone interact. energy: -0.470 local terms energy: -236.739588 where: bonds (distance) C4'-P energy: -41.998 bonds (distance) P-C4' energy: -51.885 flat angles C4'-P-C4' energy: -54.424 flat angles P-C4'-P energy: -34.882 tors. eta vs tors. theta energy: -53.551 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -777.986289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.986289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.586289 (E_RNA) where: Base-Base interactions energy: -434.050 where: short stacking energy: -194.233 Base-Backbone interact. energy: 0.287 local terms energy: -212.822879 where: bonds (distance) C4'-P energy: -53.010 bonds (distance) P-C4' energy: -46.114 flat angles C4'-P-C4' energy: -41.685 flat angles P-C4'-P energy: -22.824 tors. eta vs tors. theta energy: -49.188 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: 9, replica: 3 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -779.757351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.757351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.557351 (E_RNA) where: Base-Base interactions energy: -432.755 where: short stacking energy: -180.159 Base-Backbone interact. energy: -0.217 local terms energy: -213.585984 where: bonds (distance) C4'-P energy: -47.672 bonds (distance) P-C4' energy: -43.729 flat angles C4'-P-C4' energy: -46.191 flat angles P-C4'-P energy: -30.396 tors. eta vs tors. theta energy: -45.598 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: 5 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -729.688077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.688077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.488077 (E_RNA) where: Base-Base interactions energy: -411.519 where: short stacking energy: -175.832 Base-Backbone interact. energy: 1.708 local terms energy: -186.676960 where: bonds (distance) C4'-P energy: -35.401 bonds (distance) P-C4' energy: -44.471 flat angles C4'-P-C4' energy: -40.430 flat angles P-C4'-P energy: -26.890 tors. eta vs tors. theta energy: -39.485 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: 1, replica: 4 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -1090.794507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.794507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.794507 (E_RNA) where: Base-Base interactions energy: -672.702 where: short stacking energy: -259.160 Base-Backbone interact. energy: -2.871 local terms energy: -280.221691 where: bonds (distance) C4'-P energy: -62.563 bonds (distance) P-C4' energy: -59.566 flat angles C4'-P-C4' energy: -53.242 flat angles P-C4'-P energy: -37.122 tors. eta vs tors. theta energy: -67.729 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: 9 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -1063.774021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.774021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.974021 (E_RNA) where: Base-Base interactions energy: -650.254 where: short stacking energy: -257.832 Base-Backbone interact. energy: 1.673 local terms energy: -278.392482 where: bonds (distance) C4'-P energy: -53.788 bonds (distance) P-C4' energy: -53.029 flat angles C4'-P-C4' energy: -60.079 flat angles P-C4'-P energy: -37.074 tors. eta vs tors. theta energy: -74.422 Dist. restrs. and SS energy: -136.800 (S_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: 266 Temperature: 1.000000 Total energy: -1020.722772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.722772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.522772 (E_RNA) where: Base-Base interactions energy: -603.987 where: short stacking energy: -257.916 Base-Backbone interact. energy: -0.098 local terms energy: -283.438161 where: bonds (distance) C4'-P energy: -58.971 bonds (distance) P-C4' energy: -57.198 flat angles C4'-P-C4' energy: -53.119 flat angles P-C4'-P energy: -34.616 tors. eta vs tors. theta energy: -79.534 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: 4, replica: 6 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -1019.323775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.323775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.123775 (E_RNA) where: Base-Base interactions energy: -589.080 where: short stacking energy: -258.850 Base-Backbone interact. energy: -0.733 local terms energy: -296.311312 where: bonds (distance) C4'-P energy: -53.263 bonds (distance) P-C4' energy: -53.679 flat angles C4'-P-C4' energy: -64.176 flat angles P-C4'-P energy: -40.831 tors. eta vs tors. theta energy: -84.362 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: 5, replica: 7 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -977.304928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.304928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.504928 (E_RNA) where: Base-Base interactions energy: -567.882 where: short stacking energy: -238.761 Base-Backbone interact. energy: -1.608 local terms energy: -271.014810 where: bonds (distance) C4'-P energy: -45.815 bonds (distance) P-C4' energy: -48.544 flat angles C4'-P-C4' energy: -57.359 flat angles P-C4'-P energy: -42.909 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: 6, replica: 8 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -866.692621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.692621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.292621 (E_RNA) where: Base-Base interactions energy: -487.411 where: short stacking energy: -215.338 Base-Backbone interact. energy: 0.086 local terms energy: -247.967496 where: bonds (distance) C4'-P energy: -40.566 bonds (distance) P-C4' energy: -46.615 flat angles C4'-P-C4' energy: -52.166 flat angles P-C4'-P energy: -47.268 tors. eta vs tors. theta energy: -61.352 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -820.137741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.137741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.337741 (E_RNA) where: Base-Base interactions energy: -437.687 where: short stacking energy: -198.465 Base-Backbone interact. energy: -0.011 local terms energy: -245.639626 where: bonds (distance) C4'-P energy: -45.485 bonds (distance) P-C4' energy: -55.626 flat angles C4'-P-C4' energy: -53.796 flat angles P-C4'-P energy: -35.476 tors. eta vs tors. theta energy: -55.257 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: 8, replica: 2 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -796.816657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.816657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.816657 (E_RNA) where: Base-Base interactions energy: -429.880 where: short stacking energy: -186.209 Base-Backbone interact. energy: 1.144 local terms energy: -233.080450 where: bonds (distance) C4'-P energy: -38.358 bonds (distance) P-C4' energy: -60.565 flat angles C4'-P-C4' energy: -45.591 flat angles P-C4'-P energy: -37.183 tors. eta vs tors. theta energy: -51.384 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: 3 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -750.746509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.746509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.346509 (E_RNA) where: Base-Base interactions energy: -402.530 where: short stacking energy: -169.696 Base-Backbone interact. energy: -1.692 local terms energy: -215.124459 where: bonds (distance) C4'-P energy: -51.162 bonds (distance) P-C4' energy: -45.513 flat angles C4'-P-C4' energy: -54.217 flat angles P-C4'-P energy: -27.862 tors. eta vs tors. theta energy: -36.370 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -722.517316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.517316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.317316 (E_RNA) where: Base-Base interactions energy: -388.656 where: short stacking energy: -170.347 Base-Backbone interact. energy: -2.924 local terms energy: -197.737231 where: bonds (distance) C4'-P energy: -43.685 bonds (distance) P-C4' energy: -38.699 flat angles C4'-P-C4' energy: -51.722 flat angles P-C4'-P energy: -23.097 tors. eta vs tors. theta energy: -40.534 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: 1, replica: 4 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -1098.969083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.969083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.769083 (E_RNA) where: Base-Base interactions energy: -667.128 where: short stacking energy: -264.402 Base-Backbone interact. energy: -2.168 local terms energy: -296.473365 where: bonds (distance) C4'-P energy: -57.708 bonds (distance) P-C4' energy: -51.470 flat angles C4'-P-C4' energy: -70.905 flat angles P-C4'-P energy: -43.310 tors. eta vs tors. theta energy: -73.080 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: 9 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -1054.765484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.765484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.965484 (E_RNA) where: Base-Base interactions energy: -626.133 where: short stacking energy: -252.123 Base-Backbone interact. energy: -1.296 local terms energy: -290.536421 where: bonds (distance) C4'-P energy: -50.534 bonds (distance) P-C4' energy: -64.164 flat angles C4'-P-C4' energy: -60.833 flat angles P-C4'-P energy: -37.159 tors. eta vs tors. theta energy: -77.846 Dist. restrs. and SS energy: -136.800 (S_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: 267 Temperature: 1.000000 Total energy: -1023.301008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.301008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.501008 (E_RNA) where: Base-Base interactions energy: -602.004 where: short stacking energy: -261.248 Base-Backbone interact. energy: 0.295 local terms energy: -284.792135 where: bonds (distance) C4'-P energy: -56.844 bonds (distance) P-C4' energy: -56.301 flat angles C4'-P-C4' energy: -60.816 flat angles P-C4'-P energy: -33.341 tors. eta vs tors. theta energy: -77.491 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: 6 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -1006.954139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.954139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.754139 (E_RNA) where: Base-Base interactions energy: -573.745 where: short stacking energy: -256.805 Base-Backbone interact. energy: -0.443 local terms energy: -299.566275 where: bonds (distance) C4'-P energy: -57.527 bonds (distance) P-C4' energy: -53.311 flat angles C4'-P-C4' energy: -61.886 flat angles P-C4'-P energy: -42.781 tors. eta vs tors. theta energy: -84.062 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: 5, replica: 7 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -955.238455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.238455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.838455 (E_RNA) where: Base-Base interactions energy: -563.423 where: short stacking energy: -237.549 Base-Backbone interact. energy: -1.525 local terms energy: -258.889710 where: bonds (distance) C4'-P energy: -48.236 bonds (distance) P-C4' energy: -49.736 flat angles C4'-P-C4' energy: -52.661 flat angles P-C4'-P energy: -33.232 tors. eta vs tors. theta energy: -75.025 Dist. restrs. and SS energy: -131.400 (S_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: 267 Temperature: 1.150000 Total energy: -865.031381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.031381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.831381 (E_RNA) where: Base-Base interactions energy: -475.649 where: short stacking energy: -192.454 Base-Backbone interact. energy: -1.866 local terms energy: -254.316935 where: bonds (distance) C4'-P energy: -46.549 bonds (distance) P-C4' energy: -50.099 flat angles C4'-P-C4' energy: -54.278 flat angles P-C4'-P energy: -40.449 tors. eta vs tors. theta energy: -62.941 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: 7, replica: 10 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -827.775294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.775294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.575294 (E_RNA) where: Base-Base interactions energy: -446.029 where: short stacking energy: -189.887 Base-Backbone interact. energy: 0.095 local terms energy: -248.641589 where: bonds (distance) C4'-P energy: -43.755 bonds (distance) P-C4' energy: -50.137 flat angles C4'-P-C4' energy: -61.837 flat angles P-C4'-P energy: -35.902 tors. eta vs tors. theta energy: -57.011 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: 8, replica: 3 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -767.591460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.591460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.591460 (E_RNA) where: Base-Base interactions energy: -405.903 where: short stacking energy: -167.192 Base-Backbone interact. energy: -0.266 local terms energy: -226.422673 where: bonds (distance) C4'-P energy: -36.467 bonds (distance) P-C4' energy: -51.146 flat angles C4'-P-C4' energy: -54.256 flat angles P-C4'-P energy: -36.726 tors. eta vs tors. theta energy: -47.828 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: 9, replica: 2 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -760.392593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.392593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.992593 (E_RNA) where: Base-Base interactions energy: -411.606 where: short stacking energy: -181.488 Base-Backbone interact. energy: 0.524 local terms energy: -217.910333 where: bonds (distance) C4'-P energy: -41.087 bonds (distance) P-C4' energy: -53.480 flat angles C4'-P-C4' energy: -50.369 flat angles P-C4'-P energy: -26.443 tors. eta vs tors. theta energy: -46.532 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: 10, replica: 5 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -758.388964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.388964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.788964 (E_RNA) where: Base-Base interactions energy: -407.293 where: short stacking energy: -175.704 Base-Backbone interact. energy: 3.161 local terms energy: -224.657119 where: bonds (distance) C4'-P energy: -46.672 bonds (distance) P-C4' energy: -53.162 flat angles C4'-P-C4' energy: -40.980 flat angles P-C4'-P energy: -37.503 tors. eta vs tors. theta energy: -46.341 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -1093.797291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.797291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.797291 (E_RNA) where: Base-Base interactions energy: -679.326 where: short stacking energy: -278.108 Base-Backbone interact. energy: -1.963 local terms energy: -277.507726 where: bonds (distance) C4'-P energy: -47.588 bonds (distance) P-C4' energy: -52.255 flat angles C4'-P-C4' energy: -64.156 flat angles P-C4'-P energy: -35.801 tors. eta vs tors. theta energy: -77.708 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: 2, replica: 9 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -1053.989140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.989140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.189140 (E_RNA) where: Base-Base interactions energy: -629.511 where: short stacking energy: -263.675 Base-Backbone interact. energy: -0.391 local terms energy: -287.286795 where: bonds (distance) C4'-P energy: -56.409 bonds (distance) P-C4' energy: -59.413 flat angles C4'-P-C4' energy: -60.770 flat angles P-C4'-P energy: -33.680 tors. eta vs tors. theta energy: -77.015 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: 3, replica: 1 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -1001.812214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.812214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.812214 (E_RNA) where: Base-Base interactions energy: -589.801 where: short stacking energy: -244.745 Base-Backbone interact. energy: 2.863 local terms energy: -279.874439 where: bonds (distance) C4'-P energy: -52.222 bonds (distance) P-C4' energy: -56.457 flat angles C4'-P-C4' energy: -58.450 flat angles P-C4'-P energy: -38.446 tors. eta vs tors. theta energy: -74.300 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: 4, replica: 6 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -1004.475041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.475041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.675041 (E_RNA) where: Base-Base interactions energy: -594.048 where: short stacking energy: -243.003 Base-Backbone interact. energy: -1.115 local terms energy: -272.512853 where: bonds (distance) C4'-P energy: -53.568 bonds (distance) P-C4' energy: -57.665 flat angles C4'-P-C4' energy: -60.678 flat angles P-C4'-P energy: -27.359 tors. eta vs tors. theta energy: -73.243 Dist. restrs. and SS energy: -136.800 (S_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: 268 Temperature: 1.100000 Total energy: -956.173743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.173743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.373743 (E_RNA) where: Base-Base interactions energy: -557.866 where: short stacking energy: -248.653 Base-Backbone interact. energy: -0.986 local terms energy: -260.522177 where: bonds (distance) C4'-P energy: -36.049 bonds (distance) P-C4' energy: -53.989 flat angles C4'-P-C4' energy: -59.283 flat angles P-C4'-P energy: -41.495 tors. eta vs tors. theta energy: -69.706 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: 6, replica: 8 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -884.850433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.850433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.650433 (E_RNA) where: Base-Base interactions energy: -514.188 where: short stacking energy: -220.253 Base-Backbone interact. energy: 2.491 local terms energy: -239.953078 where: bonds (distance) C4'-P energy: -45.495 bonds (distance) P-C4' energy: -49.906 flat angles C4'-P-C4' energy: -54.702 flat angles P-C4'-P energy: -23.042 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: 7, replica: 3 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -806.865674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.865674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.865674 (E_RNA) where: Base-Base interactions energy: -437.765 where: short stacking energy: -191.566 Base-Backbone interact. energy: 0.810 local terms energy: -234.911628 where: bonds (distance) C4'-P energy: -55.920 bonds (distance) P-C4' energy: -48.874 flat angles C4'-P-C4' energy: -47.125 flat angles P-C4'-P energy: -33.777 tors. eta vs tors. theta energy: -49.216 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: 8, replica: 10 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -818.987986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.987986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.587986 (E_RNA) where: Base-Base interactions energy: -452.455 where: short stacking energy: -204.350 Base-Backbone interact. energy: 3.257 local terms energy: -238.390490 where: bonds (distance) C4'-P energy: -44.275 bonds (distance) P-C4' energy: -49.656 flat angles C4'-P-C4' energy: -58.487 flat angles P-C4'-P energy: -32.805 tors. eta vs tors. theta energy: -53.168 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: 9, replica: 5 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -733.159680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.159680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.959680 (E_RNA) where: Base-Base interactions energy: -394.981 where: short stacking energy: -159.016 Base-Backbone interact. energy: -0.484 local terms energy: -204.494354 where: bonds (distance) C4'-P energy: -42.843 bonds (distance) P-C4' energy: -37.314 flat angles C4'-P-C4' energy: -49.241 flat angles P-C4'-P energy: -33.980 tors. eta vs tors. theta energy: -41.116 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: 10, replica: 2 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -736.675198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.675198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.475198 (E_RNA) where: Base-Base interactions energy: -384.699 where: short stacking energy: -177.430 Base-Backbone interact. energy: -0.287 local terms energy: -218.488745 where: bonds (distance) C4'-P energy: -35.812 bonds (distance) P-C4' energy: -51.114 flat angles C4'-P-C4' energy: -41.419 flat angles P-C4'-P energy: -32.185 tors. eta vs tors. theta energy: -57.959 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: 1, replica: 4 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -1100.934929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.934929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.134929 (E_RNA) where: Base-Base interactions energy: -663.391 where: short stacking energy: -276.035 Base-Backbone interact. energy: -3.439 local terms energy: -297.304972 where: bonds (distance) C4'-P energy: -56.637 bonds (distance) P-C4' energy: -62.023 flat angles C4'-P-C4' energy: -66.362 flat angles P-C4'-P energy: -42.453 tors. eta vs tors. theta energy: -69.831 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: 2, replica: 9 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -1039.159174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.159174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.159174 (E_RNA) where: Base-Base interactions energy: -618.730 where: short stacking energy: -250.039 Base-Backbone interact. energy: 1.531 local terms energy: -286.960639 where: bonds (distance) C4'-P energy: -47.281 bonds (distance) P-C4' energy: -61.963 flat angles C4'-P-C4' energy: -59.495 flat angles P-C4'-P energy: -50.538 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: 3, replica: 1 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -1019.975898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.975898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.975898 (E_RNA) where: Base-Base interactions energy: -593.792 where: short stacking energy: -245.722 Base-Backbone interact. energy: -1.307 local terms energy: -289.877379 where: bonds (distance) C4'-P energy: -54.259 bonds (distance) P-C4' energy: -56.763 flat angles C4'-P-C4' energy: -60.462 flat angles P-C4'-P energy: -37.937 tors. eta vs tors. theta energy: -80.455 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: 4, replica: 6 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -1004.540166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.540166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.540166 (E_RNA) where: Base-Base interactions energy: -588.422 where: short stacking energy: -258.129 Base-Backbone interact. energy: 0.095 local terms energy: -281.212779 where: bonds (distance) C4'-P energy: -51.359 bonds (distance) P-C4' energy: -57.007 flat angles C4'-P-C4' energy: -57.415 flat angles P-C4'-P energy: -36.275 tors. eta vs tors. theta energy: -79.156 Dist. restrs. and SS energy: -135.000 (S_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: 269 Temperature: 1.100000 Total energy: -964.554610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.554610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.554610 (E_RNA) where: Base-Base interactions energy: -562.963 where: short stacking energy: -232.428 Base-Backbone interact. energy: -1.263 local terms energy: -265.328810 where: bonds (distance) C4'-P energy: -48.090 bonds (distance) P-C4' energy: -43.094 flat angles C4'-P-C4' energy: -58.965 flat angles P-C4'-P energy: -44.519 tors. eta vs tors. theta energy: -70.660 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: 8 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -871.788864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.788864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.988864 (E_RNA) where: Base-Base interactions energy: -508.303 where: short stacking energy: -217.721 Base-Backbone interact. energy: -0.330 local terms energy: -226.356135 where: bonds (distance) C4'-P energy: -46.371 bonds (distance) P-C4' energy: -32.485 flat angles C4'-P-C4' energy: -57.447 flat angles P-C4'-P energy: -32.669 tors. eta vs tors. theta energy: -57.384 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: 7, replica: 3 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -784.915321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.915321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.115321 (E_RNA) where: Base-Base interactions energy: -404.193 where: short stacking energy: -153.992 Base-Backbone interact. energy: 3.736 local terms energy: -247.658372 where: bonds (distance) C4'-P energy: -53.181 bonds (distance) P-C4' energy: -56.673 flat angles C4'-P-C4' energy: -45.877 flat angles P-C4'-P energy: -34.628 tors. eta vs tors. theta energy: -57.298 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -798.363407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.363407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.363407 (E_RNA) where: Base-Base interactions energy: -457.614 where: short stacking energy: -193.879 Base-Backbone interact. energy: -0.497 local terms energy: -205.252641 where: bonds (distance) C4'-P energy: -35.755 bonds (distance) P-C4' energy: -33.935 flat angles C4'-P-C4' energy: -52.732 flat angles P-C4'-P energy: -32.489 tors. eta vs tors. theta energy: -50.342 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: 9, replica: 5 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -752.437176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.437176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.237176 (E_RNA) where: Base-Base interactions energy: -393.789 where: short stacking energy: -170.229 Base-Backbone interact. energy: -1.018 local terms energy: -224.430019 where: bonds (distance) C4'-P energy: -42.416 bonds (distance) P-C4' energy: -61.947 flat angles C4'-P-C4' energy: -49.111 flat angles P-C4'-P energy: -27.984 tors. eta vs tors. theta energy: -42.973 Dist. restrs. and SS energy: -133.200 (S_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: 269 Temperature: 1.350000 Total energy: -720.604914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.604914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.804914 (E_RNA) where: Base-Base interactions energy: -386.780 where: short stacking energy: -161.146 Base-Backbone interact. energy: -1.647 local terms energy: -204.377010 where: bonds (distance) C4'-P energy: -47.658 bonds (distance) P-C4' energy: -50.723 flat angles C4'-P-C4' energy: -43.480 flat angles P-C4'-P energy: -29.173 tors. eta vs tors. theta energy: -33.342 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -1083.343218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.343218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.543218 (E_RNA) where: Base-Base interactions energy: -654.948 where: short stacking energy: -252.663 Base-Backbone interact. energy: -1.586 local terms energy: -290.009458 where: bonds (distance) C4'-P energy: -54.804 bonds (distance) P-C4' energy: -60.934 flat angles C4'-P-C4' energy: -58.025 flat angles P-C4'-P energy: -37.009 tors. eta vs tors. theta energy: -79.238 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: 2, replica: 9 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -1036.947876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.947876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.947876 (E_RNA) where: Base-Base interactions energy: -619.903 where: short stacking energy: -261.981 Base-Backbone interact. energy: -1.396 local terms energy: -280.648888 where: bonds (distance) C4'-P energy: -53.773 bonds (distance) P-C4' energy: -50.689 flat angles C4'-P-C4' energy: -62.407 flat angles P-C4'-P energy: -40.135 tors. eta vs tors. theta energy: -73.645 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: 3, replica: 6 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -1035.910400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.910400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.110400 (E_RNA) where: Base-Base interactions energy: -600.936 where: short stacking energy: -258.530 Base-Backbone interact. energy: -0.646 local terms energy: -297.528348 where: bonds (distance) C4'-P energy: -62.639 bonds (distance) P-C4' energy: -49.768 flat angles C4'-P-C4' energy: -58.801 flat angles P-C4'-P energy: -49.356 tors. eta vs tors. theta energy: -76.964 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: 1 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -993.279982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.279982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.079982 (E_RNA) where: Base-Base interactions energy: -574.592 where: short stacking energy: -251.426 Base-Backbone interact. energy: -0.804 local terms energy: -284.683613 where: bonds (distance) C4'-P energy: -51.532 bonds (distance) P-C4' energy: -59.920 flat angles C4'-P-C4' energy: -54.419 flat angles P-C4'-P energy: -42.345 tors. eta vs tors. theta energy: -76.468 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: 5, replica: 7 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -951.413932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.413932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.613932 (E_RNA) where: Base-Base interactions energy: -535.827 where: short stacking energy: -234.831 Base-Backbone interact. energy: -0.565 local terms energy: -278.221727 where: bonds (distance) C4'-P energy: -56.562 bonds (distance) P-C4' energy: -47.871 flat angles C4'-P-C4' energy: -61.250 flat angles P-C4'-P energy: -39.660 tors. eta vs tors. theta energy: -72.879 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: 6, replica: 8 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -853.352588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.352588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.152588 (E_RNA) where: Base-Base interactions energy: -472.144 where: short stacking energy: -197.858 Base-Backbone interact. energy: 1.916 local terms energy: -249.924684 where: bonds (distance) C4'-P energy: -48.627 bonds (distance) P-C4' energy: -53.503 flat angles C4'-P-C4' energy: -65.457 flat angles P-C4'-P energy: -29.838 tors. eta vs tors. theta energy: -52.500 Dist. restrs. and SS energy: -133.200 (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: 270 Temperature: 1.200000 Total energy: -815.736977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.736977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.936977 (E_RNA) where: Base-Base interactions energy: -435.821 where: short stacking energy: -195.168 Base-Backbone interact. energy: -1.301 local terms energy: -241.815364 where: bonds (distance) C4'-P energy: -52.928 bonds (distance) P-C4' energy: -49.209 flat angles C4'-P-C4' energy: -56.303 flat angles P-C4'-P energy: -31.273 tors. eta vs tors. theta energy: -52.102 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -769.412667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.412667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.612667 (E_RNA) where: Base-Base interactions energy: -403.662 where: short stacking energy: -170.005 Base-Backbone interact. energy: -0.270 local terms energy: -228.680581 where: bonds (distance) C4'-P energy: -52.878 bonds (distance) P-C4' energy: -44.292 flat angles C4'-P-C4' energy: -49.229 flat angles P-C4'-P energy: -29.115 tors. eta vs tors. theta energy: -53.166 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: 9, replica: 5 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -760.024293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.024293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.224293 (E_RNA) where: Base-Base interactions energy: -420.132 where: short stacking energy: -177.257 Base-Backbone interact. energy: 4.657 local terms energy: -207.748927 where: bonds (distance) C4'-P energy: -41.818 bonds (distance) P-C4' energy: -47.532 flat angles C4'-P-C4' energy: -44.441 flat angles P-C4'-P energy: -31.300 tors. eta vs tors. theta energy: -42.658 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: 10, replica: 2 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -724.769188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.769188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.169188 (E_RNA) where: Base-Base interactions energy: -390.865 where: short stacking energy: -169.998 Base-Backbone interact. energy: 0.154 local terms energy: -204.458510 where: bonds (distance) C4'-P energy: -40.249 bonds (distance) P-C4' energy: -41.963 flat angles C4'-P-C4' energy: -52.693 flat angles P-C4'-P energy: -27.116 tors. eta vs tors. theta energy: -42.437 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: 1, replica: 4 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -1099.021280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.021280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.221280 (E_RNA) where: Base-Base interactions energy: -684.602 where: short stacking energy: -248.901 Base-Backbone interact. energy: -3.752 local terms energy: -273.866929 where: bonds (distance) C4'-P energy: -49.944 bonds (distance) P-C4' energy: -55.900 flat angles C4'-P-C4' energy: -55.937 flat angles P-C4'-P energy: -41.431 tors. eta vs tors. theta energy: -70.655 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -1046.111048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.111048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.311048 (E_RNA) where: Base-Base interactions energy: -594.421 where: short stacking energy: -257.003 Base-Backbone interact. energy: 0.088 local terms energy: -314.978271 where: bonds (distance) C4'-P energy: -57.100 bonds (distance) P-C4' energy: -63.965 flat angles C4'-P-C4' energy: -62.907 flat angles P-C4'-P energy: -48.855 tors. eta vs tors. theta energy: -82.152 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: 9 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -993.467112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.467112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.467112 (E_RNA) where: Base-Base interactions energy: -592.108 where: short stacking energy: -242.696 Base-Backbone interact. energy: 1.904 local terms energy: -268.262978 where: bonds (distance) C4'-P energy: -48.940 bonds (distance) P-C4' energy: -49.450 flat angles C4'-P-C4' energy: -59.922 flat angles P-C4'-P energy: -41.288 tors. eta vs tors. theta energy: -68.664 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: 4, replica: 1 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -1004.897619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.897619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.897619 (E_RNA) where: Base-Base interactions energy: -589.411 where: short stacking energy: -236.891 Base-Backbone interact. energy: -2.016 local terms energy: -278.471224 where: bonds (distance) C4'-P energy: -53.351 bonds (distance) P-C4' energy: -62.566 flat angles C4'-P-C4' energy: -53.480 flat angles P-C4'-P energy: -36.389 tors. eta vs tors. theta energy: -72.685 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: 5, replica: 7 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -957.071406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.071406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.071406 (E_RNA) where: Base-Base interactions energy: -548.876 where: short stacking energy: -238.157 Base-Backbone interact. energy: -0.751 local terms energy: -272.443865 where: bonds (distance) C4'-P energy: -50.361 bonds (distance) P-C4' energy: -49.415 flat angles C4'-P-C4' energy: -54.707 flat angles P-C4'-P energy: -41.122 tors. eta vs tors. theta energy: -76.839 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: 8 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -839.809207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.809207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.009207 (E_RNA) where: Base-Base interactions energy: -460.672 where: short stacking energy: -205.368 Base-Backbone interact. energy: 0.661 local terms energy: -242.998131 where: bonds (distance) C4'-P energy: -49.265 bonds (distance) P-C4' energy: -50.831 flat angles C4'-P-C4' energy: -57.852 flat angles P-C4'-P energy: -34.823 tors. eta vs tors. theta energy: -50.226 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: 7, replica: 10 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -840.705180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.705180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.905180 (E_RNA) where: Base-Base interactions energy: -477.475 where: short stacking energy: -217.377 Base-Backbone interact. energy: -0.766 local terms energy: -225.664814 where: bonds (distance) C4'-P energy: -42.758 bonds (distance) P-C4' energy: -50.944 flat angles C4'-P-C4' energy: -46.429 flat angles P-C4'-P energy: -30.497 tors. eta vs tors. theta energy: -55.037 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: 3 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -768.625418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.625418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.625418 (E_RNA) where: Base-Base interactions energy: -408.984 where: short stacking energy: -178.521 Base-Backbone interact. energy: -0.905 local terms energy: -232.736356 where: bonds (distance) C4'-P energy: -39.602 bonds (distance) P-C4' energy: -52.479 flat angles C4'-P-C4' energy: -50.706 flat angles P-C4'-P energy: -43.684 tors. eta vs tors. theta energy: -46.265 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: 5 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -776.174683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.174683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.174683 (E_RNA) where: Base-Base interactions energy: -419.496 where: short stacking energy: -177.790 Base-Backbone interact. energy: 3.237 local terms energy: -224.914907 where: bonds (distance) C4'-P energy: -55.737 bonds (distance) P-C4' energy: -44.237 flat angles C4'-P-C4' energy: -41.856 flat angles P-C4'-P energy: -34.653 tors. eta vs tors. theta energy: -48.432 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: 10, replica: 2 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -772.337839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.337839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.737839 (E_RNA) where: Base-Base interactions energy: -416.583 where: short stacking energy: -178.508 Base-Backbone interact. energy: 0.213 local terms energy: -226.367720 where: bonds (distance) C4'-P energy: -45.084 bonds (distance) P-C4' energy: -59.403 flat angles C4'-P-C4' energy: -47.448 flat angles P-C4'-P energy: -29.833 tors. eta vs tors. theta energy: -44.599 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -1093.664826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.664826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.664826 (E_RNA) where: Base-Base interactions energy: -665.850 where: short stacking energy: -259.126 Base-Backbone interact. energy: -2.283 local terms energy: -290.531710 where: bonds (distance) C4'-P energy: -59.634 bonds (distance) P-C4' energy: -57.189 flat angles C4'-P-C4' energy: -63.027 flat angles P-C4'-P energy: -36.666 tors. eta vs tors. theta energy: -74.016 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: 6 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -1043.375342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.375342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.575342 (E_RNA) where: Base-Base interactions energy: -604.041 where: short stacking energy: -268.161 Base-Backbone interact. energy: 0.523 local terms energy: -303.057673 where: bonds (distance) C4'-P energy: -57.124 bonds (distance) P-C4' energy: -55.263 flat angles C4'-P-C4' energy: -66.213 flat angles P-C4'-P energy: -47.317 tors. eta vs tors. theta energy: -77.141 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: 3, replica: 1 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -1010.879245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.879245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.079245 (E_RNA) where: Base-Base interactions energy: -586.381 where: short stacking energy: -233.033 Base-Backbone interact. energy: -2.655 local terms energy: -285.043785 where: bonds (distance) C4'-P energy: -52.674 bonds (distance) P-C4' energy: -55.526 flat angles C4'-P-C4' energy: -62.404 flat angles P-C4'-P energy: -42.071 tors. eta vs tors. theta energy: -72.368 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: 4, replica: 9 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -998.531691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.531691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.731691 (E_RNA) where: Base-Base interactions energy: -602.892 where: short stacking energy: -246.509 Base-Backbone interact. energy: -0.746 local terms energy: -258.092845 where: bonds (distance) C4'-P energy: -49.202 bonds (distance) P-C4' energy: -51.410 flat angles C4'-P-C4' energy: -53.116 flat angles P-C4'-P energy: -34.005 tors. eta vs tors. theta energy: -70.359 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: 5, replica: 7 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -960.767477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.767477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.967477 (E_RNA) where: Base-Base interactions energy: -560.577 where: short stacking energy: -229.378 Base-Backbone interact. energy: -2.615 local terms energy: -260.775294 where: bonds (distance) C4'-P energy: -44.019 bonds (distance) P-C4' energy: -57.714 flat angles C4'-P-C4' energy: -62.644 flat angles P-C4'-P energy: -27.541 tors. eta vs tors. theta energy: -68.856 Dist. restrs. and SS energy: -136.800 (S_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: 272 Temperature: 1.150000 Total energy: -844.815498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.815498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.815498 (E_RNA) where: Base-Base interactions energy: -471.478 where: short stacking energy: -202.877 Base-Backbone interact. energy: -0.746 local terms energy: -237.591256 where: bonds (distance) C4'-P energy: -54.747 bonds (distance) P-C4' energy: -44.779 flat angles C4'-P-C4' energy: -52.188 flat angles P-C4'-P energy: -32.350 tors. eta vs tors. theta energy: -53.527 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: 7, replica: 3 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -824.341507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.341507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.341507 (E_RNA) where: Base-Base interactions energy: -464.716 where: short stacking energy: -218.088 Base-Backbone interact. energy: -0.319 local terms energy: -224.306350 where: bonds (distance) C4'-P energy: -28.421 bonds (distance) P-C4' energy: -44.544 flat angles C4'-P-C4' energy: -55.919 flat angles P-C4'-P energy: -32.399 tors. eta vs tors. theta energy: -63.024 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -810.694156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.694156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.694156 (E_RNA) where: Base-Base interactions energy: -446.330 where: short stacking energy: -192.789 Base-Backbone interact. energy: 0.177 local terms energy: -229.540676 where: bonds (distance) C4'-P energy: -49.386 bonds (distance) P-C4' energy: -47.113 flat angles C4'-P-C4' energy: -44.873 flat angles P-C4'-P energy: -36.326 tors. eta vs tors. theta energy: -51.842 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: 9, replica: 2 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -741.699280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.699280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.699280 (E_RNA) where: Base-Base interactions energy: -400.328 where: short stacking energy: -158.722 Base-Backbone interact. energy: 0.263 local terms energy: -206.633764 where: bonds (distance) C4'-P energy: -45.281 bonds (distance) P-C4' energy: -35.523 flat angles C4'-P-C4' energy: -46.751 flat angles P-C4'-P energy: -31.989 tors. eta vs tors. theta energy: -47.090 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: 5 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -766.146360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.146360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.546360 (E_RNA) where: Base-Base interactions energy: -428.108 where: short stacking energy: -177.187 Base-Backbone interact. energy: -0.287 local terms energy: -208.151763 where: bonds (distance) C4'-P energy: -43.393 bonds (distance) P-C4' energy: -46.646 flat angles C4'-P-C4' energy: -49.398 flat angles P-C4'-P energy: -28.087 tors. eta vs tors. theta energy: -40.628 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -1100.205404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.205404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.005404 (E_RNA) where: Base-Base interactions energy: -686.478 where: short stacking energy: -266.103 Base-Backbone interact. energy: -2.238 local terms energy: -278.289672 where: bonds (distance) C4'-P energy: -47.745 bonds (distance) P-C4' energy: -60.097 flat angles C4'-P-C4' energy: -53.978 flat angles P-C4'-P energy: -39.879 tors. eta vs tors. theta energy: -76.591 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -1034.961059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.961059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.961059 (E_RNA) where: Base-Base interactions energy: -609.345 where: short stacking energy: -268.722 Base-Backbone interact. energy: -0.739 local terms energy: -289.877204 where: bonds (distance) C4'-P energy: -55.989 bonds (distance) P-C4' energy: -56.394 flat angles C4'-P-C4' energy: -65.089 flat angles P-C4'-P energy: -36.503 tors. eta vs tors. theta energy: -75.903 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: 3, replica: 1 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -988.832857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.832857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.032857 (E_RNA) where: Base-Base interactions energy: -579.324 where: short stacking energy: -229.511 Base-Backbone interact. energy: -1.573 local terms energy: -271.134957 where: bonds (distance) C4'-P energy: -52.731 bonds (distance) P-C4' energy: -62.275 flat angles C4'-P-C4' energy: -50.591 flat angles P-C4'-P energy: -31.047 tors. eta vs tors. theta energy: -74.491 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: 7 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -946.197853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.197853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.397853 (E_RNA) where: Base-Base interactions energy: -561.845 where: short stacking energy: -236.533 Base-Backbone interact. energy: 1.211 local terms energy: -248.763947 where: bonds (distance) C4'-P energy: -45.969 bonds (distance) P-C4' energy: -50.681 flat angles C4'-P-C4' energy: -53.773 flat angles P-C4'-P energy: -35.911 tors. eta vs tors. theta energy: -62.429 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -954.193439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.193439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.393439 (E_RNA) where: Base-Base interactions energy: -548.615 where: short stacking energy: -219.281 Base-Backbone interact. energy: -0.145 local terms energy: -268.634141 where: bonds (distance) C4'-P energy: -48.701 bonds (distance) P-C4' energy: -58.868 flat angles C4'-P-C4' energy: -65.068 flat angles P-C4'-P energy: -33.386 tors. eta vs tors. theta energy: -62.612 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: 3 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -853.599137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.599137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.599137 (E_RNA) where: Base-Base interactions energy: -472.474 where: short stacking energy: -217.612 Base-Backbone interact. energy: -1.903 local terms energy: -244.222165 where: bonds (distance) C4'-P energy: -40.931 bonds (distance) P-C4' energy: -56.849 flat angles C4'-P-C4' energy: -57.536 flat angles P-C4'-P energy: -36.121 tors. eta vs tors. theta energy: -52.785 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: 7, replica: 8 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -840.682470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.682470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.882470 (E_RNA) where: Base-Base interactions energy: -446.946 where: short stacking energy: -200.881 Base-Backbone interact. energy: 0.923 local terms energy: -257.859512 where: bonds (distance) C4'-P energy: -51.024 bonds (distance) P-C4' energy: -53.717 flat angles C4'-P-C4' energy: -63.553 flat angles P-C4'-P energy: -31.756 tors. eta vs tors. theta energy: -57.809 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: 8, replica: 10 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -817.634474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.634474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.034474 (E_RNA) where: Base-Base interactions energy: -439.582 where: short stacking energy: -192.053 Base-Backbone interact. energy: 0.829 local terms energy: -249.281324 where: bonds (distance) C4'-P energy: -42.126 bonds (distance) P-C4' energy: -48.557 flat angles C4'-P-C4' energy: -58.667 flat angles P-C4'-P energy: -36.334 tors. eta vs tors. theta energy: -63.597 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -800.222664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.222664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.822664 (E_RNA) where: Base-Base interactions energy: -438.190 where: short stacking energy: -194.138 Base-Backbone interact. energy: 1.566 local terms energy: -232.199159 where: bonds (distance) C4'-P energy: -57.027 bonds (distance) P-C4' energy: -54.987 flat angles C4'-P-C4' energy: -40.044 flat angles P-C4'-P energy: -35.349 tors. eta vs tors. theta energy: -44.793 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: 10, replica: 5 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -722.243546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.243546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.443546 (E_RNA) where: Base-Base interactions energy: -379.923 where: short stacking energy: -160.550 Base-Backbone interact. energy: -0.044 local terms energy: -214.475909 where: bonds (distance) C4'-P energy: -43.622 bonds (distance) P-C4' energy: -52.066 flat angles C4'-P-C4' energy: -48.813 flat angles P-C4'-P energy: -21.744 tors. eta vs tors. theta energy: -48.231 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -1095.393228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.393228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.393228 (E_RNA) where: Base-Base interactions energy: -680.783 where: short stacking energy: -253.479 Base-Backbone interact. energy: -1.678 local terms energy: -277.932668 where: bonds (distance) C4'-P energy: -57.609 bonds (distance) P-C4' energy: -46.445 flat angles C4'-P-C4' energy: -56.793 flat angles P-C4'-P energy: -44.048 tors. eta vs tors. theta energy: -73.038 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: 2, replica: 6 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -1032.812643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.812643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.012643 (E_RNA) where: Base-Base interactions energy: -608.291 where: short stacking energy: -262.493 Base-Backbone interact. energy: 1.318 local terms energy: -289.039701 where: bonds (distance) C4'-P energy: -52.783 bonds (distance) P-C4' energy: -55.848 flat angles C4'-P-C4' energy: -61.161 flat angles P-C4'-P energy: -48.971 tors. eta vs tors. theta energy: -70.278 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: 3, replica: 1 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -999.700008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.700008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.700008 (E_RNA) where: Base-Base interactions energy: -589.101 where: short stacking energy: -256.147 Base-Backbone interact. energy: 0.130 local terms energy: -275.729555 where: bonds (distance) C4'-P energy: -57.444 bonds (distance) P-C4' energy: -42.562 flat angles C4'-P-C4' energy: -63.257 flat angles P-C4'-P energy: -37.538 tors. eta vs tors. theta energy: -74.930 Dist. restrs. and SS energy: -135.000 (S_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: 274 Temperature: 1.050000 Total energy: -950.945802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.945802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.145802 (E_RNA) where: Base-Base interactions energy: -551.173 where: short stacking energy: -241.109 Base-Backbone interact. energy: -0.738 local terms energy: -271.235103 where: bonds (distance) C4'-P energy: -51.438 bonds (distance) P-C4' energy: -50.727 flat angles C4'-P-C4' energy: -55.296 flat angles P-C4'-P energy: -40.825 tors. eta vs tors. theta energy: -72.950 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: 9 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -960.628853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.628853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.828853 (E_RNA) where: Base-Base interactions energy: -553.463 where: short stacking energy: -221.561 Base-Backbone interact. energy: -2.051 local terms energy: -268.314301 where: bonds (distance) C4'-P energy: -52.004 bonds (distance) P-C4' energy: -57.861 flat angles C4'-P-C4' energy: -57.370 flat angles P-C4'-P energy: -36.098 tors. eta vs tors. theta energy: -64.982 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: 6, replica: 3 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -841.398217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.398217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.198217 (E_RNA) where: Base-Base interactions energy: -459.680 where: short stacking energy: -192.382 Base-Backbone interact. energy: -1.495 local terms energy: -247.022542 where: bonds (distance) C4'-P energy: -50.269 bonds (distance) P-C4' energy: -49.621 flat angles C4'-P-C4' energy: -58.038 flat angles P-C4'-P energy: -35.256 tors. eta vs tors. theta energy: -53.838 Dist. restrs. and SS energy: -133.200 (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: 274 Temperature: 1.200000 Total energy: -813.212554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.212554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.812554 (E_RNA) where: Base-Base interactions energy: -440.426 where: short stacking energy: -204.769 Base-Backbone interact. energy: 6.254 local terms energy: -247.640582 where: bonds (distance) C4'-P energy: -50.316 bonds (distance) P-C4' energy: -50.171 flat angles C4'-P-C4' energy: -55.805 flat angles P-C4'-P energy: -34.813 tors. eta vs tors. theta energy: -56.535 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: 8, replica: 10 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -812.037445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.037445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.237445 (E_RNA) where: Base-Base interactions energy: -437.409 where: short stacking energy: -170.653 Base-Backbone interact. energy: -0.857 local terms energy: -236.971209 where: bonds (distance) C4'-P energy: -53.672 bonds (distance) P-C4' energy: -50.519 flat angles C4'-P-C4' energy: -56.749 flat angles P-C4'-P energy: -29.238 tors. eta vs tors. theta energy: -46.794 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -766.507185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.507185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.907185 (E_RNA) where: Base-Base interactions energy: -419.026 where: short stacking energy: -177.998 Base-Backbone interact. energy: -0.521 local terms energy: -217.359502 where: bonds (distance) C4'-P energy: -46.130 bonds (distance) P-C4' energy: -55.678 flat angles C4'-P-C4' energy: -44.676 flat angles P-C4'-P energy: -30.453 tors. eta vs tors. theta energy: -40.422 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: 10, replica: 5 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -735.623077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.623077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.623077 (E_RNA) where: Base-Base interactions energy: -396.225 where: short stacking energy: -165.640 Base-Backbone interact. energy: -1.451 local terms energy: -202.946829 where: bonds (distance) C4'-P energy: -36.102 bonds (distance) P-C4' energy: -33.620 flat angles C4'-P-C4' energy: -59.337 flat angles P-C4'-P energy: -25.417 tors. eta vs tors. theta energy: -48.471 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: 1, replica: 4 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -1096.459768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.459768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.659768 (E_RNA) where: Base-Base interactions energy: -664.571 where: short stacking energy: -261.761 Base-Backbone interact. energy: -1.368 local terms energy: -293.721651 where: bonds (distance) C4'-P energy: -54.396 bonds (distance) P-C4' energy: -61.224 flat angles C4'-P-C4' energy: -60.421 flat angles P-C4'-P energy: -40.337 tors. eta vs tors. theta energy: -77.345 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: 2, replica: 6 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -1042.399485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.399485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.399485 (E_RNA) where: Base-Base interactions energy: -614.570 where: short stacking energy: -270.184 Base-Backbone interact. energy: -0.743 local terms energy: -292.086470 where: bonds (distance) C4'-P energy: -50.714 bonds (distance) P-C4' energy: -50.109 flat angles C4'-P-C4' energy: -64.688 flat angles P-C4'-P energy: -51.545 tors. eta vs tors. theta energy: -75.030 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -1013.290879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.290879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.490879 (E_RNA) where: Base-Base interactions energy: -592.949 where: short stacking energy: -252.456 Base-Backbone interact. energy: -0.981 local terms energy: -282.561115 where: bonds (distance) C4'-P energy: -61.774 bonds (distance) P-C4' energy: -54.969 flat angles C4'-P-C4' energy: -55.128 flat angles P-C4'-P energy: -32.524 tors. eta vs tors. theta energy: -78.166 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: 4, replica: 9 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -948.179402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.179402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.179402 (E_RNA) where: Base-Base interactions energy: -567.501 where: short stacking energy: -234.741 Base-Backbone interact. energy: -0.590 local terms energy: -245.088479 where: bonds (distance) C4'-P energy: -45.698 bonds (distance) P-C4' energy: -42.432 flat angles C4'-P-C4' energy: -56.620 flat angles P-C4'-P energy: -36.731 tors. eta vs tors. theta energy: -63.609 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: 5, replica: 7 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -917.914080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.914080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.114080 (E_RNA) where: Base-Base interactions energy: -501.089 where: short stacking energy: -213.864 Base-Backbone interact. energy: -1.164 local terms energy: -278.861564 where: bonds (distance) C4'-P energy: -54.047 bonds (distance) P-C4' energy: -58.779 flat angles C4'-P-C4' energy: -56.121 flat angles P-C4'-P energy: -39.557 tors. eta vs tors. theta energy: -70.358 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: 6, replica: 8 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -825.376024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.376024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.376024 (E_RNA) where: Base-Base interactions energy: -473.037 where: short stacking energy: -184.775 Base-Backbone interact. energy: -0.868 local terms energy: -225.470780 where: bonds (distance) C4'-P energy: -31.491 bonds (distance) P-C4' energy: -45.086 flat angles C4'-P-C4' energy: -59.032 flat angles P-C4'-P energy: -41.386 tors. eta vs tors. theta energy: -48.476 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: 275 Temperature: 1.200000 Total energy: -822.622370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.622370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.222370 (E_RNA) where: Base-Base interactions energy: -435.638 where: short stacking energy: -201.022 Base-Backbone interact. energy: -0.687 local terms energy: -254.897656 where: bonds (distance) C4'-P energy: -46.286 bonds (distance) P-C4' energy: -55.103 flat angles C4'-P-C4' energy: -56.653 flat angles P-C4'-P energy: -35.948 tors. eta vs tors. theta energy: -60.908 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -842.449344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.449344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.649344 (E_RNA) where: Base-Base interactions energy: -460.437 where: short stacking energy: -209.105 Base-Backbone interact. energy: -0.564 local terms energy: -244.648610 where: bonds (distance) C4'-P energy: -39.991 bonds (distance) P-C4' energy: -52.907 flat angles C4'-P-C4' energy: -53.080 flat angles P-C4'-P energy: -28.097 tors. eta vs tors. theta energy: -70.573 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -747.904216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.904216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.504216 (E_RNA) where: Base-Base interactions energy: -400.215 where: short stacking energy: -171.799 Base-Backbone interact. energy: -1.036 local terms energy: -215.252639 where: bonds (distance) C4'-P energy: -43.360 bonds (distance) P-C4' energy: -54.148 flat angles C4'-P-C4' energy: -41.592 flat angles P-C4'-P energy: -34.316 tors. eta vs tors. theta energy: -41.836 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -754.830620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.830620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.230620 (E_RNA) where: Base-Base interactions energy: -420.033 where: short stacking energy: -179.767 Base-Backbone interact. energy: 0.234 local terms energy: -205.431779 where: bonds (distance) C4'-P energy: -38.785 bonds (distance) P-C4' energy: -47.954 flat angles C4'-P-C4' energy: -55.378 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -42.718 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -1101.613251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.613251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.813251 (E_RNA) where: Base-Base interactions energy: -668.260 where: short stacking energy: -258.217 Base-Backbone interact. energy: -2.230 local terms energy: -294.322964 where: bonds (distance) C4'-P energy: -54.715 bonds (distance) P-C4' energy: -59.908 flat angles C4'-P-C4' energy: -60.570 flat angles P-C4'-P energy: -45.903 tors. eta vs tors. theta energy: -73.227 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -1027.203995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.203995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.403995 (E_RNA) where: Base-Base interactions energy: -609.138 where: short stacking energy: -250.934 Base-Backbone interact. energy: -1.127 local terms energy: -280.138689 where: bonds (distance) C4'-P energy: -50.164 bonds (distance) P-C4' energy: -56.044 flat angles C4'-P-C4' energy: -64.909 flat angles P-C4'-P energy: -37.470 tors. eta vs tors. theta energy: -71.551 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -1000.290559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.290559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.490559 (E_RNA) where: Base-Base interactions energy: -577.861 where: short stacking energy: -253.157 Base-Backbone interact. energy: 1.379 local terms energy: -287.008528 where: bonds (distance) C4'-P energy: -53.412 bonds (distance) P-C4' energy: -51.124 flat angles C4'-P-C4' energy: -62.686 flat angles P-C4'-P energy: -43.077 tors. eta vs tors. theta energy: -76.711 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: 276 Temperature: 1.050000 Total energy: -967.043265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.043265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.843265 (E_RNA) where: Base-Base interactions energy: -560.623 where: short stacking energy: -245.486 Base-Backbone interact. energy: 0.591 local terms energy: -273.811827 where: bonds (distance) C4'-P energy: -48.259 bonds (distance) P-C4' energy: -53.634 flat angles C4'-P-C4' energy: -57.972 flat angles P-C4'-P energy: -37.392 tors. eta vs tors. theta energy: -76.555 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: 5, replica: 7 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -941.271172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.271172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.871172 (E_RNA) where: Base-Base interactions energy: -552.126 where: short stacking energy: -230.866 Base-Backbone interact. energy: -0.771 local terms energy: -256.973640 where: bonds (distance) C4'-P energy: -45.318 bonds (distance) P-C4' energy: -45.802 flat angles C4'-P-C4' energy: -55.554 flat angles P-C4'-P energy: -36.324 tors. eta vs tors. theta energy: -73.975 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: 8 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -851.118874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.118874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.118874 (E_RNA) where: Base-Base interactions energy: -463.853 where: short stacking energy: -203.225 Base-Backbone interact. energy: -1.248 local terms energy: -251.017597 where: bonds (distance) C4'-P energy: -56.186 bonds (distance) P-C4' energy: -51.507 flat angles C4'-P-C4' energy: -47.713 flat angles P-C4'-P energy: -34.104 tors. eta vs tors. theta energy: -61.508 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -845.995621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.995621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.995621 (E_RNA) where: Base-Base interactions energy: -465.581 where: short stacking energy: -201.150 Base-Backbone interact. energy: -0.965 local terms energy: -244.449659 where: bonds (distance) C4'-P energy: -44.485 bonds (distance) P-C4' energy: -50.767 flat angles C4'-P-C4' energy: -55.586 flat angles P-C4'-P energy: -30.285 tors. eta vs tors. theta energy: -63.327 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: 3 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -801.947517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.947517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.547517 (E_RNA) where: Base-Base interactions energy: -420.520 where: short stacking energy: -188.095 Base-Backbone interact. energy: 0.563 local terms energy: -250.590857 where: bonds (distance) C4'-P energy: -53.665 bonds (distance) P-C4' energy: -55.180 flat angles C4'-P-C4' energy: -53.873 flat angles P-C4'-P energy: -31.823 tors. eta vs tors. theta energy: -56.051 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -756.214705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.214705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.214705 (E_RNA) where: Base-Base interactions energy: -389.820 where: short stacking energy: -164.720 Base-Backbone interact. energy: -0.581 local terms energy: -239.813126 where: bonds (distance) C4'-P energy: -55.255 bonds (distance) P-C4' energy: -55.988 flat angles C4'-P-C4' energy: -45.958 flat angles P-C4'-P energy: -29.757 tors. eta vs tors. theta energy: -52.854 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: 2 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -739.212058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.212058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.612058 (E_RNA) where: Base-Base interactions energy: -412.440 where: short stacking energy: -175.547 Base-Backbone interact. energy: 0.991 local terms energy: -198.162995 where: bonds (distance) C4'-P energy: -42.827 bonds (distance) P-C4' energy: -37.569 flat angles C4'-P-C4' energy: -46.266 flat angles P-C4'-P energy: -24.666 tors. eta vs tors. theta energy: -46.835 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -1106.625178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.625178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.825178 (E_RNA) where: Base-Base interactions energy: -672.576 where: short stacking energy: -273.025 Base-Backbone interact. energy: 4.446 local terms energy: -301.695088 where: bonds (distance) C4'-P energy: -58.702 bonds (distance) P-C4' energy: -58.639 flat angles C4'-P-C4' energy: -64.150 flat angles P-C4'-P energy: -40.408 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: 2, replica: 6 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -1040.581929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.581929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.381929 (E_RNA) where: Base-Base interactions energy: -620.514 where: short stacking energy: -254.258 Base-Backbone interact. energy: 2.655 local terms energy: -289.523222 where: bonds (distance) C4'-P energy: -52.063 bonds (distance) P-C4' energy: -56.707 flat angles C4'-P-C4' energy: -58.427 flat angles P-C4'-P energy: -41.755 tors. eta vs tors. theta energy: -80.570 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: 3, replica: 1 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -1005.646998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.646998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.846998 (E_RNA) where: Base-Base interactions energy: -581.994 where: short stacking energy: -248.705 Base-Backbone interact. energy: -0.258 local terms energy: -286.595432 where: bonds (distance) C4'-P energy: -55.835 bonds (distance) P-C4' energy: -57.305 flat angles C4'-P-C4' energy: -60.389 flat angles P-C4'-P energy: -38.570 tors. eta vs tors. theta energy: -74.497 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: 4, replica: 9 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -985.111251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.111251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.911251 (E_RNA) where: Base-Base interactions energy: -587.160 where: short stacking energy: -247.702 Base-Backbone interact. energy: -0.365 local terms energy: -264.386261 where: bonds (distance) C4'-P energy: -49.536 bonds (distance) P-C4' energy: -47.040 flat angles C4'-P-C4' energy: -59.450 flat angles P-C4'-P energy: -36.836 tors. eta vs tors. theta energy: -71.524 Dist. restrs. and SS energy: -133.200 (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: 277 Temperature: 1.100000 Total energy: -953.013312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.013312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.413312 (E_RNA) where: Base-Base interactions energy: -559.658 where: short stacking energy: -241.299 Base-Backbone interact. energy: -2.469 local terms energy: -261.286597 where: bonds (distance) C4'-P energy: -48.818 bonds (distance) P-C4' energy: -46.738 flat angles C4'-P-C4' energy: -50.905 flat angles P-C4'-P energy: -43.464 tors. eta vs tors. theta energy: -71.362 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -867.417670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.417670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.217670 (E_RNA) where: Base-Base interactions energy: -470.892 where: short stacking energy: -207.016 Base-Backbone interact. energy: -1.382 local terms energy: -261.943439 where: bonds (distance) C4'-P energy: -57.386 bonds (distance) P-C4' energy: -55.222 flat angles C4'-P-C4' energy: -56.835 flat angles P-C4'-P energy: -29.351 tors. eta vs tors. theta energy: -63.149 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: 7, replica: 8 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -811.477484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.477484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.677484 (E_RNA) where: Base-Base interactions energy: -438.762 where: short stacking energy: -196.795 Base-Backbone interact. energy: 1.687 local terms energy: -237.602370 where: bonds (distance) C4'-P energy: -51.264 bonds (distance) P-C4' energy: -45.691 flat angles C4'-P-C4' energy: -48.392 flat angles P-C4'-P energy: -33.050 tors. eta vs tors. theta energy: -59.206 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: 8, replica: 5 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -759.218925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.218925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.418925 (E_RNA) where: Base-Base interactions energy: -412.518 where: short stacking energy: -172.784 Base-Backbone interact. energy: -0.300 local terms energy: -209.600705 where: bonds (distance) C4'-P energy: -45.686 bonds (distance) P-C4' energy: -46.027 flat angles C4'-P-C4' energy: -42.166 flat angles P-C4'-P energy: -34.873 tors. eta vs tors. theta energy: -40.848 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -779.683242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.683242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.883242 (E_RNA) where: Base-Base interactions energy: -437.657 where: short stacking energy: -186.573 Base-Backbone interact. energy: 0.505 local terms energy: -205.731050 where: bonds (distance) C4'-P energy: -38.544 bonds (distance) P-C4' energy: -43.963 flat angles C4'-P-C4' energy: -49.525 flat angles P-C4'-P energy: -27.488 tors. eta vs tors. theta energy: -46.210 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: 10, replica: 2 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -742.224555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.224555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.024555 (E_RNA) where: Base-Base interactions energy: -411.561 where: short stacking energy: -183.401 Base-Backbone interact. energy: -1.190 local terms energy: -196.273859 where: bonds (distance) C4'-P energy: -34.258 bonds (distance) P-C4' energy: -51.291 flat angles C4'-P-C4' energy: -44.522 flat angles P-C4'-P energy: -18.092 tors. eta vs tors. theta energy: -48.112 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: 1, replica: 4 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -1088.546082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.546082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.746082 (E_RNA) where: Base-Base interactions energy: -659.397 where: short stacking energy: -270.443 Base-Backbone interact. energy: -2.805 local terms energy: -289.543628 where: bonds (distance) C4'-P energy: -59.100 bonds (distance) P-C4' energy: -55.218 flat angles C4'-P-C4' energy: -53.605 flat angles P-C4'-P energy: -42.671 tors. eta vs tors. theta energy: -78.950 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -1047.638490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.638490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.438490 (E_RNA) where: Base-Base interactions energy: -613.263 where: short stacking energy: -256.337 Base-Backbone interact. energy: -0.405 local terms energy: -300.771093 where: bonds (distance) C4'-P energy: -58.189 bonds (distance) P-C4' energy: -60.294 flat angles C4'-P-C4' energy: -60.170 flat angles P-C4'-P energy: -44.107 tors. eta vs tors. theta energy: -78.011 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: 3, replica: 1 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -1008.052409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.052409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.852409 (E_RNA) where: Base-Base interactions energy: -600.332 where: short stacking energy: -242.812 Base-Backbone interact. energy: -0.783 local terms energy: -273.737385 where: bonds (distance) C4'-P energy: -54.007 bonds (distance) P-C4' energy: -53.967 flat angles C4'-P-C4' energy: -61.135 flat angles P-C4'-P energy: -28.250 tors. eta vs tors. theta energy: -76.378 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: 9 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -976.057872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.057872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.057872 (E_RNA) where: Base-Base interactions energy: -544.970 where: short stacking energy: -225.791 Base-Backbone interact. energy: -2.430 local terms energy: -293.657588 where: bonds (distance) C4'-P energy: -53.029 bonds (distance) P-C4' energy: -51.819 flat angles C4'-P-C4' energy: -65.810 flat angles P-C4'-P energy: -44.863 tors. eta vs tors. theta energy: -78.137 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: 5, replica: 7 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -945.158831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.158831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.358831 (E_RNA) where: Base-Base interactions energy: -552.422 where: short stacking energy: -231.220 Base-Backbone interact. energy: -0.221 local terms energy: -255.715753 where: bonds (distance) C4'-P energy: -50.261 bonds (distance) P-C4' energy: -50.596 flat angles C4'-P-C4' energy: -45.161 flat angles P-C4'-P energy: -35.731 tors. eta vs tors. theta energy: -73.967 Dist. restrs. and SS energy: -136.800 (S_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: 278 Temperature: 1.150000 Total energy: -871.803295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.803295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.803295 (E_RNA) where: Base-Base interactions energy: -471.334 where: short stacking energy: -211.345 Base-Backbone interact. energy: -0.773 local terms energy: -264.696243 where: bonds (distance) C4'-P energy: -53.672 bonds (distance) P-C4' energy: -46.612 flat angles C4'-P-C4' energy: -55.799 flat angles P-C4'-P energy: -45.007 tors. eta vs tors. theta energy: -63.606 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: 7, replica: 8 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -809.985672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.985672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.185672 (E_RNA) where: Base-Base interactions energy: -424.242 where: short stacking energy: -176.819 Base-Backbone interact. energy: -1.550 local terms energy: -247.393309 where: bonds (distance) C4'-P energy: -48.579 bonds (distance) P-C4' energy: -56.771 flat angles C4'-P-C4' energy: -56.446 flat angles P-C4'-P energy: -36.424 tors. eta vs tors. theta energy: -49.174 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: 5 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -787.564384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.564384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.564384 (E_RNA) where: Base-Base interactions energy: -423.636 where: short stacking energy: -179.903 Base-Backbone interact. energy: -1.631 local terms energy: -227.297282 where: bonds (distance) C4'-P energy: -44.922 bonds (distance) P-C4' energy: -55.811 flat angles C4'-P-C4' energy: -48.625 flat angles P-C4'-P energy: -32.481 tors. eta vs tors. theta energy: -45.459 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: 9, replica: 3 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -763.061125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.061125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.061125 (E_RNA) where: Base-Base interactions energy: -407.173 where: short stacking energy: -175.245 Base-Backbone interact. energy: 0.968 local terms energy: -221.856301 where: bonds (distance) C4'-P energy: -48.879 bonds (distance) P-C4' energy: -42.855 flat angles C4'-P-C4' energy: -59.810 flat angles P-C4'-P energy: -28.010 tors. eta vs tors. theta energy: -42.303 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: 10, replica: 2 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -729.718399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.718399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.318399 (E_RNA) where: Base-Base interactions energy: -390.921 where: short stacking energy: -167.109 Base-Backbone interact. energy: -0.633 local terms energy: -206.764376 where: bonds (distance) C4'-P energy: -44.495 bonds (distance) P-C4' energy: -43.272 flat angles C4'-P-C4' energy: -50.484 flat angles P-C4'-P energy: -24.467 tors. eta vs tors. theta energy: -44.047 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: 1, replica: 4 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -1092.662099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.662099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.662099 (E_RNA) where: Base-Base interactions energy: -678.236 where: short stacking energy: -250.567 Base-Backbone interact. energy: -0.632 local terms energy: -278.794768 where: bonds (distance) C4'-P energy: -66.926 bonds (distance) P-C4' energy: -48.873 flat angles C4'-P-C4' energy: -55.800 flat angles P-C4'-P energy: -34.343 tors. eta vs tors. theta energy: -72.853 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: 2, replica: 1 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -1016.276436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.276436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.276437 (E_RNA) where: Base-Base interactions energy: -599.284 where: short stacking energy: -251.474 Base-Backbone interact. energy: 3.866 local terms energy: -285.858275 where: bonds (distance) C4'-P energy: -59.723 bonds (distance) P-C4' energy: -57.817 flat angles C4'-P-C4' energy: -61.357 flat angles P-C4'-P energy: -37.558 tors. eta vs tors. theta energy: -69.404 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: 3, replica: 6 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -1019.940837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.940837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.940837 (E_RNA) where: Base-Base interactions energy: -611.532 where: short stacking energy: -259.215 Base-Backbone interact. energy: -2.254 local terms energy: -271.154660 where: bonds (distance) C4'-P energy: -49.406 bonds (distance) P-C4' energy: -51.288 flat angles C4'-P-C4' energy: -59.937 flat angles P-C4'-P energy: -37.302 tors. eta vs tors. theta energy: -73.221 Dist. restrs. and SS energy: -135.000 (S_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: 279 Temperature: 1.050000 Total energy: -966.613778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.613778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.813778 (E_RNA) where: Base-Base interactions energy: -556.864 where: short stacking energy: -227.612 Base-Backbone interact. energy: -1.099 local terms energy: -271.850896 where: bonds (distance) C4'-P energy: -57.322 bonds (distance) P-C4' energy: -56.174 flat angles C4'-P-C4' energy: -63.780 flat angles P-C4'-P energy: -24.572 tors. eta vs tors. theta energy: -70.003 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: 5, replica: 7 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -952.574697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.574697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.374697 (E_RNA) where: Base-Base interactions energy: -547.792 where: short stacking energy: -230.877 Base-Backbone interact. energy: -0.706 local terms energy: -270.876788 where: bonds (distance) C4'-P energy: -49.200 bonds (distance) P-C4' energy: -51.961 flat angles C4'-P-C4' energy: -64.250 flat angles P-C4'-P energy: -37.317 tors. eta vs tors. theta energy: -68.148 Dist. restrs. and SS energy: -133.200 (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: 279 Temperature: 1.150000 Total energy: -833.126005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.126005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.926005 (E_RNA) where: Base-Base interactions energy: -467.000 where: short stacking energy: -203.155 Base-Backbone interact. energy: 1.858 local terms energy: -234.784485 where: bonds (distance) C4'-P energy: -45.428 bonds (distance) P-C4' energy: -49.263 flat angles C4'-P-C4' energy: -51.194 flat angles P-C4'-P energy: -35.363 tors. eta vs tors. theta energy: -53.536 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: 7, replica: 8 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -803.296770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.296770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.296770 (E_RNA) where: Base-Base interactions energy: -442.867 where: short stacking energy: -193.622 Base-Backbone interact. energy: 0.688 local terms energy: -226.118041 where: bonds (distance) C4'-P energy: -42.096 bonds (distance) P-C4' energy: -48.548 flat angles C4'-P-C4' energy: -45.113 flat angles P-C4'-P energy: -31.918 tors. eta vs tors. theta energy: -58.443 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: 8, replica: 3 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -831.568709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.568709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.768709 (E_RNA) where: Base-Base interactions energy: -463.515 where: short stacking energy: -208.265 Base-Backbone interact. energy: -0.261 local terms energy: -230.993004 where: bonds (distance) C4'-P energy: -44.095 bonds (distance) P-C4' energy: -32.413 flat angles C4'-P-C4' energy: -53.657 flat angles P-C4'-P energy: -29.239 tors. eta vs tors. theta energy: -71.588 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -757.051044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.051044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.851044 (E_RNA) where: Base-Base interactions energy: -388.737 where: short stacking energy: -166.432 Base-Backbone interact. energy: -0.282 local terms energy: -234.832226 where: bonds (distance) C4'-P energy: -55.161 bonds (distance) P-C4' energy: -51.756 flat angles C4'-P-C4' energy: -49.485 flat angles P-C4'-P energy: -36.192 tors. eta vs tors. theta energy: -42.238 Dist. restrs. and SS energy: -133.200 (S_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: 279 Temperature: 1.350000 Total energy: -779.280534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.280534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.080534 (E_RNA) where: Base-Base interactions energy: -427.640 where: short stacking energy: -178.661 Base-Backbone interact. energy: -0.193 local terms energy: -218.247592 where: bonds (distance) C4'-P energy: -47.027 bonds (distance) P-C4' energy: -45.116 flat angles C4'-P-C4' energy: -46.278 flat angles P-C4'-P energy: -26.335 tors. eta vs tors. theta energy: -53.492 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: 4 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -1086.171654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.171654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.971654 (E_RNA) where: Base-Base interactions energy: -659.898 where: short stacking energy: -254.581 Base-Backbone interact. energy: -1.946 local terms energy: -291.127291 where: bonds (distance) C4'-P energy: -55.231 bonds (distance) P-C4' energy: -62.214 flat angles C4'-P-C4' energy: -61.271 flat angles P-C4'-P energy: -37.102 tors. eta vs tors. theta energy: -75.309 Dist. restrs. and SS energy: -133.200 (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: 1 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -1029.000124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.000124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.200124 (E_RNA) where: Base-Base interactions energy: -604.975 where: short stacking energy: -261.488 Base-Backbone interact. energy: -0.911 local terms energy: -286.314529 where: bonds (distance) C4'-P energy: -57.815 bonds (distance) P-C4' energy: -51.363 flat angles C4'-P-C4' energy: -67.944 flat angles P-C4'-P energy: -36.759 tors. eta vs tors. theta energy: -72.434 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: 3, replica: 6 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -1013.733229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.733229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.933229 (E_RNA) where: Base-Base interactions energy: -589.415 where: short stacking energy: -255.549 Base-Backbone interact. energy: -1.355 local terms energy: -286.163158 where: bonds (distance) C4'-P energy: -55.216 bonds (distance) P-C4' energy: -51.067 flat angles C4'-P-C4' energy: -59.445 flat angles P-C4'-P energy: -37.900 tors. eta vs tors. theta energy: -82.534 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: 9 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -977.340392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.340392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.340392 (E_RNA) where: Base-Base interactions energy: -559.918 where: short stacking energy: -224.760 Base-Backbone interact. energy: 1.393 local terms energy: -283.816273 where: bonds (distance) C4'-P energy: -54.658 bonds (distance) P-C4' energy: -54.033 flat angles C4'-P-C4' energy: -64.191 flat angles P-C4'-P energy: -40.276 tors. eta vs tors. theta energy: -70.658 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: 10 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -892.720899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.720899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.320899 (E_RNA) where: Base-Base interactions energy: -490.873 where: short stacking energy: -223.490 Base-Backbone interact. energy: 1.319 local terms energy: -271.766302 where: bonds (distance) C4'-P energy: -47.971 bonds (distance) P-C4' energy: -52.157 flat angles C4'-P-C4' energy: -59.809 flat angles P-C4'-P energy: -40.491 tors. eta vs tors. theta energy: -71.339 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: 6, replica: 7 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -955.005414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.005414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.805414 (E_RNA) where: Base-Base interactions energy: -562.043 where: short stacking energy: -226.372 Base-Backbone interact. energy: -1.306 local terms energy: -258.456604 where: bonds (distance) C4'-P energy: -47.447 bonds (distance) P-C4' energy: -59.350 flat angles C4'-P-C4' energy: -57.601 flat angles P-C4'-P energy: -33.650 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: 7, replica: 3 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -852.213638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.213638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.613638 (E_RNA) where: Base-Base interactions energy: -477.981 where: short stacking energy: -209.377 Base-Backbone interact. energy: -1.311 local terms energy: -243.322251 where: bonds (distance) C4'-P energy: -46.310 bonds (distance) P-C4' energy: -52.319 flat angles C4'-P-C4' energy: -58.906 flat angles P-C4'-P energy: -26.399 tors. eta vs tors. theta energy: -59.388 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: 8 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -818.966568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.966568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.766568 (E_RNA) where: Base-Base interactions energy: -457.555 where: short stacking energy: -199.909 Base-Backbone interact. energy: -0.804 local terms energy: -227.407832 where: bonds (distance) C4'-P energy: -42.116 bonds (distance) P-C4' energy: -50.339 flat angles C4'-P-C4' energy: -52.343 flat angles P-C4'-P energy: -25.651 tors. eta vs tors. theta energy: -56.959 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: 9, replica: 2 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -781.789654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.789654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.789654 (E_RNA) where: Base-Base interactions energy: -416.335 where: short stacking energy: -173.578 Base-Backbone interact. energy: 0.662 local terms energy: -231.116832 where: bonds (distance) C4'-P energy: -42.422 bonds (distance) P-C4' energy: -43.624 flat angles C4'-P-C4' energy: -55.905 flat angles P-C4'-P energy: -29.442 tors. eta vs tors. theta energy: -59.724 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: 10, replica: 5 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -714.083669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.083669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.883669 (E_RNA) where: Base-Base interactions energy: -393.962 where: short stacking energy: -158.673 Base-Backbone interact. energy: 4.503 local terms energy: -191.424296 where: bonds (distance) C4'-P energy: -25.892 bonds (distance) P-C4' energy: -45.960 flat angles C4'-P-C4' energy: -44.785 flat angles P-C4'-P energy: -34.986 tors. eta vs tors. theta energy: -39.802 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: 1, replica: 4 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -1067.431316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.431316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.431316 (E_RNA) where: Base-Base interactions energy: -647.335 where: short stacking energy: -245.503 Base-Backbone interact. energy: -0.433 local terms energy: -284.662975 where: bonds (distance) C4'-P energy: -55.127 bonds (distance) P-C4' energy: -61.056 flat angles C4'-P-C4' energy: -63.423 flat angles P-C4'-P energy: -36.063 tors. eta vs tors. theta energy: -68.994 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: 2, replica: 6 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -1048.195223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.195223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.995223 (E_RNA) where: Base-Base interactions energy: -611.969 where: short stacking energy: -283.031 Base-Backbone interact. energy: -1.518 local terms energy: -301.508142 where: bonds (distance) C4'-P energy: -56.613 bonds (distance) P-C4' energy: -50.965 flat angles C4'-P-C4' energy: -65.124 flat angles P-C4'-P energy: -40.997 tors. eta vs tors. theta energy: -87.809 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: 3, replica: 1 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -988.044834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.044834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.244834 (E_RNA) where: Base-Base interactions energy: -581.457 where: short stacking energy: -257.182 Base-Backbone interact. energy: -1.616 local terms energy: -268.172382 where: bonds (distance) C4'-P energy: -45.216 bonds (distance) P-C4' energy: -57.344 flat angles C4'-P-C4' energy: -58.621 flat angles P-C4'-P energy: -31.150 tors. eta vs tors. theta energy: -75.842 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: 4, replica: 9 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -978.235823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.235823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.435823 (E_RNA) where: Base-Base interactions energy: -567.290 where: short stacking energy: -245.693 Base-Backbone interact. energy: -1.972 local terms energy: -272.174043 where: bonds (distance) C4'-P energy: -52.362 bonds (distance) P-C4' energy: -59.716 flat angles C4'-P-C4' energy: -56.789 flat angles P-C4'-P energy: -34.399 tors. eta vs tors. theta energy: -68.908 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: 10 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -882.337091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.337091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.537091 (E_RNA) where: Base-Base interactions energy: -494.715 where: short stacking energy: -215.391 Base-Backbone interact. energy: -1.782 local terms energy: -258.040309 where: bonds (distance) C4'-P energy: -50.232 bonds (distance) P-C4' energy: -48.245 flat angles C4'-P-C4' energy: -57.207 flat angles P-C4'-P energy: -40.107 tors. eta vs tors. theta energy: -62.249 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: 281 Temperature: 1.150000 Total energy: -961.618272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.618272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.218272 (E_RNA) where: Base-Base interactions energy: -566.694 where: short stacking energy: -227.503 Base-Backbone interact. energy: -1.039 local terms energy: -262.484584 where: bonds (distance) C4'-P energy: -46.238 bonds (distance) P-C4' energy: -52.088 flat angles C4'-P-C4' energy: -58.789 flat angles P-C4'-P energy: -40.939 tors. eta vs tors. theta energy: -64.432 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. 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: -823.185889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.185889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.985889 (E_RNA) where: Base-Base interactions energy: -454.594 where: short stacking energy: -193.842 Base-Backbone interact. energy: 0.034 local terms energy: -235.425740 where: bonds (distance) C4'-P energy: -44.309 bonds (distance) P-C4' energy: -58.483 flat angles C4'-P-C4' energy: -48.713 flat angles P-C4'-P energy: -31.483 tors. eta vs tors. theta energy: -52.438 Dist. restrs. and SS energy: -133.200 (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: 281 Temperature: 1.250000 Total energy: -821.176588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.176588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.776588 (E_RNA) where: Base-Base interactions energy: -445.163 where: short stacking energy: -191.182 Base-Backbone interact. energy: -1.369 local terms energy: -243.244400 where: bonds (distance) C4'-P energy: -55.881 bonds (distance) P-C4' energy: -45.120 flat angles C4'-P-C4' energy: -49.324 flat angles P-C4'-P energy: -37.689 tors. eta vs tors. theta energy: -55.230 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: 2 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -744.708426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.708426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.508426 (E_RNA) where: Base-Base interactions energy: -402.339 where: short stacking energy: -178.796 Base-Backbone interact. energy: 4.928 local terms energy: -214.097475 where: bonds (distance) C4'-P energy: -52.902 bonds (distance) P-C4' energy: -37.414 flat angles C4'-P-C4' energy: -53.797 flat angles P-C4'-P energy: -30.954 tors. eta vs tors. theta energy: -39.029 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -715.822972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.822972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.422972 (E_RNA) where: Base-Base interactions energy: -395.053 where: short stacking energy: -166.119 Base-Backbone interact. energy: 0.680 local terms energy: -190.049452 where: bonds (distance) C4'-P energy: -34.904 bonds (distance) P-C4' energy: -40.610 flat angles C4'-P-C4' energy: -43.835 flat angles P-C4'-P energy: -27.025 tors. eta vs tors. theta energy: -43.675 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: 1, replica: 4 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -1085.318117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.318117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.518117 (E_RNA) where: Base-Base interactions energy: -644.756 where: short stacking energy: -247.355 Base-Backbone interact. energy: -1.644 local terms energy: -302.118176 where: bonds (distance) C4'-P energy: -60.214 bonds (distance) P-C4' energy: -60.048 flat angles C4'-P-C4' energy: -64.965 flat angles P-C4'-P energy: -40.622 tors. eta vs tors. theta energy: -76.269 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: 2, replica: 6 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -1045.746058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.746058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.946058 (E_RNA) where: Base-Base interactions energy: -609.107 where: short stacking energy: -250.159 Base-Backbone interact. energy: -1.868 local terms energy: -297.970525 where: bonds (distance) C4'-P energy: -56.724 bonds (distance) P-C4' energy: -70.136 flat angles C4'-P-C4' energy: -58.088 flat angles P-C4'-P energy: -38.089 tors. eta vs tors. theta energy: -74.934 Dist. restrs. and SS energy: -136.800 (S_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: 282 Temperature: 1.000000 Total energy: -983.520994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.520994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.720994 (E_RNA) where: Base-Base interactions energy: -566.483 where: short stacking energy: -253.093 Base-Backbone interact. energy: -1.584 local terms energy: -278.653901 where: bonds (distance) C4'-P energy: -53.053 bonds (distance) P-C4' energy: -48.809 flat angles C4'-P-C4' energy: -62.120 flat angles P-C4'-P energy: -39.317 tors. eta vs tors. theta energy: -75.355 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: 4, replica: 1 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -975.077639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.077639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.277639 (E_RNA) where: Base-Base interactions energy: -556.054 where: short stacking energy: -246.770 Base-Backbone interact. energy: -1.333 local terms energy: -280.891218 where: bonds (distance) C4'-P energy: -52.015 bonds (distance) P-C4' energy: -59.171 flat angles C4'-P-C4' energy: -56.871 flat angles P-C4'-P energy: -39.631 tors. eta vs tors. theta energy: -73.204 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: 7 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -946.975322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.975322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.175322 (E_RNA) where: Base-Base interactions energy: -556.912 where: short stacking energy: -232.804 Base-Backbone interact. energy: -0.111 local terms energy: -253.152855 where: bonds (distance) C4'-P energy: -38.796 bonds (distance) P-C4' energy: -49.436 flat angles C4'-P-C4' energy: -56.239 flat angles P-C4'-P energy: -36.486 tors. eta vs tors. theta energy: -72.196 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: 6, replica: 10 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -864.916360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.916360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.716360 (E_RNA) where: Base-Base interactions energy: -491.656 where: short stacking energy: -203.985 Base-Backbone interact. energy: 3.303 local terms energy: -243.363654 where: bonds (distance) C4'-P energy: -49.245 bonds (distance) P-C4' energy: -57.654 flat angles C4'-P-C4' energy: -47.351 flat angles P-C4'-P energy: -29.992 tors. eta vs tors. theta energy: -59.122 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: 7, replica: 3 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -833.684868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.684868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.484868 (E_RNA) where: Base-Base interactions energy: -458.517 where: short stacking energy: -198.471 Base-Backbone interact. energy: 0.514 local terms energy: -242.482268 where: bonds (distance) C4'-P energy: -49.522 bonds (distance) P-C4' energy: -51.942 flat angles C4'-P-C4' energy: -54.969 flat angles P-C4'-P energy: -34.474 tors. eta vs tors. theta energy: -51.575 Dist. restrs. and SS energy: -133.200 (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: 282 Temperature: 1.250000 Total energy: -818.328735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.328735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.728735 (E_RNA) where: Base-Base interactions energy: -448.209 where: short stacking energy: -200.321 Base-Backbone interact. energy: -0.586 local terms energy: -239.933673 where: bonds (distance) C4'-P energy: -44.295 bonds (distance) P-C4' energy: -43.840 flat angles C4'-P-C4' energy: -55.006 flat angles P-C4'-P energy: -35.845 tors. eta vs tors. theta energy: -60.949 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -768.749401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.749401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.749401 (E_RNA) where: Base-Base interactions energy: -431.524 where: short stacking energy: -162.660 Base-Backbone interact. energy: -0.749 local terms energy: -201.477046 where: bonds (distance) C4'-P energy: -46.003 bonds (distance) P-C4' energy: -45.130 flat angles C4'-P-C4' energy: -45.768 flat angles P-C4'-P energy: -21.225 tors. eta vs tors. theta energy: -43.351 Dist. restrs. and SS energy: -135.000 (S_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: 282 Temperature: 1.350000 Total energy: -746.315456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.315456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.315456 (E_RNA) where: Base-Base interactions energy: -428.947 where: short stacking energy: -181.478 Base-Backbone interact. energy: 0.357 local terms energy: -182.725532 where: bonds (distance) C4'-P energy: -37.264 bonds (distance) P-C4' energy: -35.304 flat angles C4'-P-C4' energy: -39.781 flat angles P-C4'-P energy: -26.021 tors. eta vs tors. theta energy: -44.355 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: 1, replica: 4 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -1066.867929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.867929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.667929 (E_RNA) where: Base-Base interactions energy: -649.577 where: short stacking energy: -251.643 Base-Backbone interact. energy: -0.677 local terms energy: -283.414805 where: bonds (distance) C4'-P energy: -57.624 bonds (distance) P-C4' energy: -52.464 flat angles C4'-P-C4' energy: -58.668 flat angles P-C4'-P energy: -38.953 tors. eta vs tors. theta energy: -75.706 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: 2, replica: 6 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -1051.516423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.516423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.316423 (E_RNA) where: Base-Base interactions energy: -640.959 where: short stacking energy: -251.865 Base-Backbone interact. energy: 0.407 local terms energy: -277.764160 where: bonds (distance) C4'-P energy: -50.103 bonds (distance) P-C4' energy: -53.722 flat angles C4'-P-C4' energy: -59.767 flat angles P-C4'-P energy: -34.244 tors. eta vs tors. theta energy: -79.928 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: 3, replica: 9 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -981.109577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.109577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.509577 (E_RNA) where: Base-Base interactions energy: -570.342 where: short stacking energy: -241.647 Base-Backbone interact. energy: -1.175 local terms energy: -279.992258 where: bonds (distance) C4'-P energy: -57.016 bonds (distance) P-C4' energy: -59.675 flat angles C4'-P-C4' energy: -58.723 flat angles P-C4'-P energy: -43.125 tors. eta vs tors. theta energy: -61.454 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: 4, replica: 1 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -1024.266860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.266860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.466860 (E_RNA) where: Base-Base interactions energy: -596.675 where: short stacking energy: -254.591 Base-Backbone interact. energy: -1.830 local terms energy: -288.962032 where: bonds (distance) C4'-P energy: -61.113 bonds (distance) P-C4' energy: -55.595 flat angles C4'-P-C4' energy: -58.878 flat angles P-C4'-P energy: -38.502 tors. eta vs tors. theta energy: -74.874 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: 5, replica: 7 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -924.103221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.103221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.103221 (E_RNA) where: Base-Base interactions energy: -546.328 where: short stacking energy: -225.894 Base-Backbone interact. energy: 6.256 local terms energy: -249.031732 where: bonds (distance) C4'-P energy: -54.889 bonds (distance) P-C4' energy: -50.729 flat angles C4'-P-C4' energy: -56.274 flat angles P-C4'-P energy: -29.336 tors. eta vs tors. theta energy: -57.804 Dist. restrs. and SS energy: -135.000 (S_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: 283 Temperature: 1.150000 Total energy: -859.919672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.919672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.919672 (E_RNA) where: Base-Base interactions energy: -498.225 where: short stacking energy: -204.699 Base-Backbone interact. energy: -0.719 local terms energy: -225.975485 where: bonds (distance) C4'-P energy: -38.587 bonds (distance) P-C4' energy: -46.163 flat angles C4'-P-C4' energy: -53.424 flat angles P-C4'-P energy: -26.932 tors. eta vs tors. theta energy: -60.869 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: 3 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -841.186686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.186686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.786686 (E_RNA) where: Base-Base interactions energy: -444.261 where: short stacking energy: -193.016 Base-Backbone interact. energy: 0.398 local terms energy: -265.923651 where: bonds (distance) C4'-P energy: -49.902 bonds (distance) P-C4' energy: -50.871 flat angles C4'-P-C4' energy: -58.278 flat angles P-C4'-P energy: -42.288 tors. eta vs tors. theta energy: -64.584 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: 8, replica: 5 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -793.995566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.995566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.395566 (E_RNA) where: Base-Base interactions energy: -443.200 where: short stacking energy: -194.572 Base-Backbone interact. energy: -0.404 local terms energy: -220.791253 where: bonds (distance) C4'-P energy: -48.559 bonds (distance) P-C4' energy: -36.671 flat angles C4'-P-C4' energy: -52.618 flat angles P-C4'-P energy: -32.560 tors. eta vs tors. theta energy: -50.382 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -810.722542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.722542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.722542 (E_RNA) where: Base-Base interactions energy: -439.008 where: short stacking energy: -192.566 Base-Backbone interact. energy: -0.397 local terms energy: -236.317505 where: bonds (distance) C4'-P energy: -37.394 bonds (distance) P-C4' energy: -52.269 flat angles C4'-P-C4' energy: -59.882 flat angles P-C4'-P energy: -26.905 tors. eta vs tors. theta energy: -59.868 Dist. restrs. and SS energy: -135.000 (S_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: 283 Temperature: 1.350000 Total energy: -718.687577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.687577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.687577 (E_RNA) where: Base-Base interactions energy: -394.565 where: short stacking energy: -169.769 Base-Backbone interact. energy: -0.142 local terms energy: -188.980991 where: bonds (distance) C4'-P energy: -42.132 bonds (distance) P-C4' energy: -41.123 flat angles C4'-P-C4' energy: -37.096 flat angles P-C4'-P energy: -27.361 tors. eta vs tors. theta energy: -41.269 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: 1, replica: 4 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -1066.853855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.853855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.053855 (E_RNA) where: Base-Base interactions energy: -636.339 where: short stacking energy: -236.628 Base-Backbone interact. energy: 0.185 local terms energy: -293.900221 where: bonds (distance) C4'-P energy: -47.673 bonds (distance) P-C4' energy: -61.494 flat angles C4'-P-C4' energy: -61.761 flat angles P-C4'-P energy: -47.878 tors. eta vs tors. theta energy: -75.095 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: 2, replica: 6 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -1045.096696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.096696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.296696 (E_RNA) where: Base-Base interactions energy: -606.213 where: short stacking energy: -244.047 Base-Backbone interact. energy: -1.247 local terms energy: -300.836907 where: bonds (distance) C4'-P energy: -58.325 bonds (distance) P-C4' energy: -60.381 flat angles C4'-P-C4' energy: -61.057 flat angles P-C4'-P energy: -43.259 tors. eta vs tors. theta energy: -77.815 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: 3, replica: 1 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -1005.103914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.103914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.703914 (E_RNA) where: Base-Base interactions energy: -602.746 where: short stacking energy: -265.541 Base-Backbone interact. energy: 1.182 local terms energy: -272.140274 where: bonds (distance) C4'-P energy: -55.399 bonds (distance) P-C4' energy: -55.655 flat angles C4'-P-C4' energy: -51.030 flat angles P-C4'-P energy: -33.328 tors. eta vs tors. theta energy: -76.728 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: 9 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -959.482379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.482379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.282379 (E_RNA) where: Base-Base interactions energy: -558.268 where: short stacking energy: -232.917 Base-Backbone interact. energy: 2.726 local terms energy: -270.741018 where: bonds (distance) C4'-P energy: -50.442 bonds (distance) P-C4' energy: -51.229 flat angles C4'-P-C4' energy: -58.755 flat angles P-C4'-P energy: -38.800 tors. eta vs tors. theta energy: -71.516 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: 5, replica: 10 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -870.939168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.939168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.939168 (E_RNA) where: Base-Base interactions energy: -486.943 where: short stacking energy: -223.270 Base-Backbone interact. energy: -1.209 local terms energy: -247.786808 where: bonds (distance) C4'-P energy: -53.907 bonds (distance) P-C4' energy: -43.958 flat angles C4'-P-C4' energy: -54.918 flat angles P-C4'-P energy: -32.419 tors. eta vs tors. theta energy: -62.585 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: 6, replica: 7 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -894.772146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.772146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.372146 (E_RNA) where: Base-Base interactions energy: -493.461 where: short stacking energy: -212.945 Base-Backbone interact. energy: 0.171 local terms energy: -270.081582 where: bonds (distance) C4'-P energy: -48.154 bonds (distance) P-C4' energy: -52.914 flat angles C4'-P-C4' energy: -60.092 flat angles P-C4'-P energy: -45.357 tors. eta vs tors. theta energy: -63.566 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -816.143947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.143947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.143947 (E_RNA) where: Base-Base interactions energy: -441.611 where: short stacking energy: -192.219 Base-Backbone interact. energy: 2.493 local terms energy: -242.026002 where: bonds (distance) C4'-P energy: -57.424 bonds (distance) P-C4' energy: -49.153 flat angles C4'-P-C4' energy: -49.471 flat angles P-C4'-P energy: -25.186 tors. eta vs tors. theta energy: -60.791 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: 8, replica: 5 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -781.579156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.579156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.779156 (E_RNA) where: Base-Base interactions energy: -425.033 where: short stacking energy: -187.888 Base-Backbone interact. energy: -1.586 local terms energy: -218.159280 where: bonds (distance) C4'-P energy: -50.327 bonds (distance) P-C4' energy: -33.965 flat angles C4'-P-C4' energy: -56.868 flat angles P-C4'-P energy: -24.501 tors. eta vs tors. theta energy: -52.498 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: 9, replica: 8 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -779.936899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.936899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.736899 (E_RNA) where: Base-Base interactions energy: -436.914 where: short stacking energy: -189.306 Base-Backbone interact. energy: -0.514 local terms energy: -209.309061 where: bonds (distance) C4'-P energy: -48.577 bonds (distance) P-C4' energy: -50.483 flat angles C4'-P-C4' energy: -44.180 flat angles P-C4'-P energy: -17.801 tors. eta vs tors. theta energy: -48.268 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: 10, replica: 2 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -740.839689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.839689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.439689 (E_RNA) where: Base-Base interactions energy: -389.548 where: short stacking energy: -149.654 Base-Backbone interact. energy: 1.757 local terms energy: -221.648345 where: bonds (distance) C4'-P energy: -52.155 bonds (distance) P-C4' energy: -52.570 flat angles C4'-P-C4' energy: -54.377 flat angles P-C4'-P energy: -34.358 tors. eta vs tors. theta energy: -28.188 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: 4 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -1080.600742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.600742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.600742 (E_RNA) where: Base-Base interactions energy: -662.188 where: short stacking energy: -236.389 Base-Backbone interact. energy: -0.768 local terms energy: -282.644518 where: bonds (distance) C4'-P energy: -51.228 bonds (distance) P-C4' energy: -61.069 flat angles C4'-P-C4' energy: -60.464 flat angles P-C4'-P energy: -39.385 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: 2, replica: 6 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -1054.865412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.865412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.265412 (E_RNA) where: Base-Base interactions energy: -616.454 where: short stacking energy: -264.499 Base-Backbone interact. energy: 1.227 local terms energy: -310.037898 where: bonds (distance) C4'-P energy: -58.347 bonds (distance) P-C4' energy: -63.137 flat angles C4'-P-C4' energy: -64.067 flat angles P-C4'-P energy: -42.706 tors. eta vs tors. theta energy: -81.781 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: 3, replica: 1 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -1022.380670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.380670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.580670 (E_RNA) where: Base-Base interactions energy: -607.255 where: short stacking energy: -257.253 Base-Backbone interact. energy: -0.096 local terms energy: -278.229773 where: bonds (distance) C4'-P energy: -60.790 bonds (distance) P-C4' energy: -45.142 flat angles C4'-P-C4' energy: -58.658 flat angles P-C4'-P energy: -37.671 tors. eta vs tors. theta energy: -75.968 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: 4, replica: 9 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -972.686630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.686630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.886630 (E_RNA) where: Base-Base interactions energy: -573.531 where: short stacking energy: -240.008 Base-Backbone interact. energy: -0.948 local terms energy: -270.407509 where: bonds (distance) C4'-P energy: -49.045 bonds (distance) P-C4' energy: -51.906 flat angles C4'-P-C4' energy: -54.113 flat angles P-C4'-P energy: -36.476 tors. eta vs tors. theta energy: -78.867 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: 10 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -866.942077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.942077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.942077 (E_RNA) where: Base-Base interactions energy: -469.999 where: short stacking energy: -202.125 Base-Backbone interact. energy: -0.724 local terms energy: -261.219120 where: bonds (distance) C4'-P energy: -52.208 bonds (distance) P-C4' energy: -58.046 flat angles C4'-P-C4' energy: -50.487 flat angles P-C4'-P energy: -40.033 tors. eta vs tors. theta energy: -60.446 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: 285 Temperature: 1.150000 Total energy: -940.884119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.884119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.684119 (E_RNA) where: Base-Base interactions energy: -542.154 where: short stacking energy: -222.640 Base-Backbone interact. energy: -1.599 local terms energy: -263.931773 where: bonds (distance) C4'-P energy: -52.559 bonds (distance) P-C4' energy: -56.849 flat angles C4'-P-C4' energy: -48.311 flat angles P-C4'-P energy: -43.620 tors. eta vs tors. theta energy: -62.592 Dist. restrs. and SS energy: -133.200 (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: 285 Temperature: 1.200000 Total energy: -850.946500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.946500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.946500 (E_RNA) where: Base-Base interactions energy: -458.961 where: short stacking energy: -197.140 Base-Backbone interact. energy: -0.405 local terms energy: -256.580300 where: bonds (distance) C4'-P energy: -54.497 bonds (distance) P-C4' energy: -52.359 flat angles C4'-P-C4' energy: -50.664 flat angles P-C4'-P energy: -36.349 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: 8, replica: 8 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -819.965627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.965627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.965627 (E_RNA) where: Base-Base interactions energy: -469.969 where: short stacking energy: -204.863 Base-Backbone interact. energy: -2.082 local terms energy: -212.915300 where: bonds (distance) C4'-P energy: -38.927 bonds (distance) P-C4' energy: -26.199 flat angles C4'-P-C4' energy: -53.733 flat angles P-C4'-P energy: -35.335 tors. eta vs tors. theta energy: -58.721 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -783.724064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.724064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.524064 (E_RNA) where: Base-Base interactions energy: -451.110 where: short stacking energy: -187.794 Base-Backbone interact. energy: 2.846 local terms energy: -202.259872 where: bonds (distance) C4'-P energy: -46.703 bonds (distance) P-C4' energy: -46.586 flat angles C4'-P-C4' energy: -40.947 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -46.262 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: 10, replica: 2 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -734.914438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.914438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.914438 (E_RNA) where: Base-Base interactions energy: -396.455 where: short stacking energy: -183.284 Base-Backbone interact. energy: 0.675 local terms energy: -204.134762 where: bonds (distance) C4'-P energy: -43.275 bonds (distance) P-C4' energy: -57.399 flat angles C4'-P-C4' energy: -32.503 flat angles P-C4'-P energy: -22.872 tors. eta vs tors. theta energy: -48.086 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: 1, replica: 6 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -1066.229428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.229428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.429428 (E_RNA) where: Base-Base interactions energy: -636.672 where: short stacking energy: -275.226 Base-Backbone interact. energy: 0.462 local terms energy: -293.219548 where: bonds (distance) C4'-P energy: -61.857 bonds (distance) P-C4' energy: -55.090 flat angles C4'-P-C4' energy: -60.818 flat angles P-C4'-P energy: -35.749 tors. eta vs tors. theta energy: -79.707 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -1074.362882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.362882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.562882 (E_RNA) where: Base-Base interactions energy: -662.252 where: short stacking energy: -250.398 Base-Backbone interact. energy: -0.644 local terms energy: -274.666601 where: bonds (distance) C4'-P energy: -48.278 bonds (distance) P-C4' energy: -51.887 flat angles C4'-P-C4' energy: -61.947 flat angles P-C4'-P energy: -41.135 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: 3, replica: 1 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -1007.662240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.662240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.262240 (E_RNA) where: Base-Base interactions energy: -602.339 where: short stacking energy: -241.966 Base-Backbone interact. energy: -0.842 local terms energy: -273.081516 where: bonds (distance) C4'-P energy: -53.510 bonds (distance) P-C4' energy: -57.100 flat angles C4'-P-C4' energy: -51.538 flat angles P-C4'-P energy: -39.932 tors. eta vs tors. theta energy: -71.001 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: 4, replica: 9 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -978.777922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.777922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.777922 (E_RNA) where: Base-Base interactions energy: -569.483 where: short stacking energy: -231.249 Base-Backbone interact. energy: -0.994 local terms energy: -273.301188 where: bonds (distance) C4'-P energy: -58.269 bonds (distance) P-C4' energy: -51.864 flat angles C4'-P-C4' energy: -63.370 flat angles P-C4'-P energy: -37.749 tors. eta vs tors. theta energy: -62.049 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: 5, replica: 10 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -876.304303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.304303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.104303 (E_RNA) where: Base-Base interactions energy: -482.844 where: short stacking energy: -229.512 Base-Backbone interact. energy: 0.791 local terms energy: -261.051080 where: bonds (distance) C4'-P energy: -52.684 bonds (distance) P-C4' energy: -53.008 flat angles C4'-P-C4' energy: -51.738 flat angles P-C4'-P energy: -42.856 tors. eta vs tors. theta energy: -60.764 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: 7 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -910.607454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.607454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.807454 (E_RNA) where: Base-Base interactions energy: -514.784 where: short stacking energy: -232.690 Base-Backbone interact. energy: 2.039 local terms energy: -261.061835 where: bonds (distance) C4'-P energy: -48.196 bonds (distance) P-C4' energy: -45.850 flat angles C4'-P-C4' energy: -54.506 flat angles P-C4'-P energy: -44.706 tors. eta vs tors. theta energy: -67.803 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: 7, replica: 3 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -849.747893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.747893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.747893 (E_RNA) where: Base-Base interactions energy: -457.608 where: short stacking energy: -210.576 Base-Backbone interact. energy: -0.082 local terms energy: -257.057654 where: bonds (distance) C4'-P energy: -59.680 bonds (distance) P-C4' energy: -48.817 flat angles C4'-P-C4' energy: -55.150 flat angles P-C4'-P energy: -34.646 tors. eta vs tors. theta energy: -58.765 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: 8, replica: 8 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -811.005652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.005652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.005652 (E_RNA) where: Base-Base interactions energy: -440.495 where: short stacking energy: -187.597 Base-Backbone interact. energy: -1.755 local terms energy: -242.755496 where: bonds (distance) C4'-P energy: -52.161 bonds (distance) P-C4' energy: -51.006 flat angles C4'-P-C4' energy: -51.587 flat angles P-C4'-P energy: -40.855 tors. eta vs tors. theta energy: -47.146 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: 5 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -800.823757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.823757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.423757 (E_RNA) where: Base-Base interactions energy: -435.625 where: short stacking energy: -189.377 Base-Backbone interact. energy: -1.535 local terms energy: -232.263582 where: bonds (distance) C4'-P energy: -30.714 bonds (distance) P-C4' energy: -54.660 flat angles C4'-P-C4' energy: -49.936 flat angles P-C4'-P energy: -43.114 tors. eta vs tors. theta energy: -53.840 Dist. restrs. and SS energy: -131.400 (S_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: 286 Temperature: 1.350000 Total energy: -739.632408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.632408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.432408 (E_RNA) where: Base-Base interactions energy: -382.489 where: short stacking energy: -167.173 Base-Backbone interact. energy: -2.042 local terms energy: -221.901480 where: bonds (distance) C4'-P energy: -48.160 bonds (distance) P-C4' energy: -43.558 flat angles C4'-P-C4' energy: -50.401 flat angles P-C4'-P energy: -32.293 tors. eta vs tors. theta energy: -47.489 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -1065.978903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.978903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.978903 (E_RNA) where: Base-Base interactions energy: -632.266 where: short stacking energy: -260.153 Base-Backbone interact. energy: 2.511 local terms energy: -301.224597 where: bonds (distance) C4'-P energy: -58.019 bonds (distance) P-C4' energy: -56.429 flat angles C4'-P-C4' energy: -65.620 flat angles P-C4'-P energy: -41.995 tors. eta vs tors. theta energy: -79.162 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: 2, replica: 4 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -1062.331367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.331367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.531367 (E_RNA) where: Base-Base interactions energy: -636.165 where: short stacking energy: -237.407 Base-Backbone interact. energy: -2.933 local terms energy: -286.433255 where: bonds (distance) C4'-P energy: -55.636 bonds (distance) P-C4' energy: -56.309 flat angles C4'-P-C4' energy: -61.143 flat angles P-C4'-P energy: -42.370 tors. eta vs tors. theta energy: -70.975 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: 1 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -1001.936512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.936512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.136512 (E_RNA) where: Base-Base interactions energy: -578.998 where: short stacking energy: -232.810 Base-Backbone interact. energy: -1.703 local terms energy: -284.435454 where: bonds (distance) C4'-P energy: -60.229 bonds (distance) P-C4' energy: -54.727 flat angles C4'-P-C4' energy: -54.333 flat angles P-C4'-P energy: -44.274 tors. eta vs tors. theta energy: -70.872 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: 4, replica: 9 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -958.664776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.664776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.664776 (E_RNA) where: Base-Base interactions energy: -553.606 where: short stacking energy: -222.625 Base-Backbone interact. energy: -1.558 local terms energy: -268.500369 where: bonds (distance) C4'-P energy: -52.856 bonds (distance) P-C4' energy: -59.302 flat angles C4'-P-C4' energy: -63.716 flat angles P-C4'-P energy: -32.314 tors. eta vs tors. theta energy: -60.312 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: 5, replica: 10 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -888.738050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.738050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.938050 (E_RNA) where: Base-Base interactions energy: -493.890 where: short stacking energy: -227.408 Base-Backbone interact. energy: -1.150 local terms energy: -256.898645 where: bonds (distance) C4'-P energy: -54.646 bonds (distance) P-C4' energy: -50.075 flat angles C4'-P-C4' energy: -53.695 flat angles P-C4'-P energy: -39.294 tors. eta vs tors. theta energy: -59.188 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -897.340998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.340998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.340998 (E_RNA) where: Base-Base interactions energy: -518.715 where: short stacking energy: -200.797 Base-Backbone interact. energy: 0.561 local terms energy: -244.187138 where: bonds (distance) C4'-P energy: -46.618 bonds (distance) P-C4' energy: -55.093 flat angles C4'-P-C4' energy: -51.587 flat angles P-C4'-P energy: -35.163 tors. eta vs tors. theta energy: -55.726 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: 7, replica: 3 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -810.310601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.310601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.310601 (E_RNA) where: Base-Base interactions energy: -457.127 where: short stacking energy: -211.084 Base-Backbone interact. energy: 0.771 local terms energy: -218.954281 where: bonds (distance) C4'-P energy: -50.413 bonds (distance) P-C4' energy: -35.257 flat angles C4'-P-C4' energy: -47.785 flat angles P-C4'-P energy: -34.280 tors. eta vs tors. theta energy: -51.218 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -793.915227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.915227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.715227 (E_RNA) where: Base-Base interactions energy: -439.832 where: short stacking energy: -191.792 Base-Backbone interact. energy: -0.954 local terms energy: -219.929408 where: bonds (distance) C4'-P energy: -44.679 bonds (distance) P-C4' energy: -58.071 flat angles C4'-P-C4' energy: -40.647 flat angles P-C4'-P energy: -30.136 tors. eta vs tors. theta energy: -46.397 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: 9, replica: 5 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -770.004914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.004914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.804914 (E_RNA) where: Base-Base interactions energy: -419.359 where: short stacking energy: -184.922 Base-Backbone interact. energy: 0.566 local terms energy: -218.011923 where: bonds (distance) C4'-P energy: -50.139 bonds (distance) P-C4' energy: -53.067 flat angles C4'-P-C4' energy: -44.258 flat angles P-C4'-P energy: -24.083 tors. eta vs tors. theta energy: -46.464 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: 10, replica: 2 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -744.764896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.764896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.764896 (E_RNA) where: Base-Base interactions energy: -391.242 where: short stacking energy: -171.591 Base-Backbone interact. energy: 0.580 local terms energy: -219.102783 where: bonds (distance) C4'-P energy: -46.778 bonds (distance) P-C4' energy: -50.210 flat angles C4'-P-C4' energy: -47.679 flat angles P-C4'-P energy: -30.933 tors. eta vs tors. theta energy: -43.502 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: 1, replica: 4 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -1070.292860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.292860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.092860 (E_RNA) where: Base-Base interactions energy: -655.418 where: short stacking energy: -251.260 Base-Backbone interact. energy: 1.986 local terms energy: -283.661402 where: bonds (distance) C4'-P energy: -58.090 bonds (distance) P-C4' energy: -56.870 flat angles C4'-P-C4' energy: -58.623 flat angles P-C4'-P energy: -38.896 tors. eta vs tors. theta energy: -71.182 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: 2, replica: 6 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -1049.151551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.151551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.151551 (E_RNA) where: Base-Base interactions energy: -630.927 where: short stacking energy: -256.919 Base-Backbone interact. energy: -1.072 local terms energy: -282.151926 where: bonds (distance) C4'-P energy: -51.119 bonds (distance) P-C4' energy: -51.811 flat angles C4'-P-C4' energy: -61.474 flat angles P-C4'-P energy: -40.056 tors. eta vs tors. theta energy: -77.692 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: 3, replica: 1 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -997.314511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.314511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.314511 (E_RNA) where: Base-Base interactions energy: -580.879 where: short stacking energy: -237.485 Base-Backbone interact. energy: -0.543 local terms energy: -280.892461 where: bonds (distance) C4'-P energy: -53.424 bonds (distance) P-C4' energy: -53.911 flat angles C4'-P-C4' energy: -62.990 flat angles P-C4'-P energy: -37.526 tors. eta vs tors. theta energy: -73.041 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -969.508971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.508971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.708971 (E_RNA) where: Base-Base interactions energy: -569.329 where: short stacking energy: -238.294 Base-Backbone interact. energy: -0.336 local terms energy: -263.043645 where: bonds (distance) C4'-P energy: -48.715 bonds (distance) P-C4' energy: -56.904 flat angles C4'-P-C4' energy: -56.826 flat angles P-C4'-P energy: -41.358 tors. eta vs tors. theta energy: -59.240 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: 5, replica: 7 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -937.815498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.815498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.615498 (E_RNA) where: Base-Base interactions energy: -541.848 where: short stacking energy: -225.295 Base-Backbone interact. energy: 1.246 local terms energy: -264.013908 where: bonds (distance) C4'-P energy: -43.946 bonds (distance) P-C4' energy: -55.871 flat angles C4'-P-C4' energy: -62.254 flat angles P-C4'-P energy: -40.830 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: 6, replica: 10 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -849.743773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.743773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.943773 (E_RNA) where: Base-Base interactions energy: -465.620 where: short stacking energy: -203.550 Base-Backbone interact. energy: -0.456 local terms energy: -246.867986 where: bonds (distance) C4'-P energy: -47.960 bonds (distance) P-C4' energy: -42.346 flat angles C4'-P-C4' energy: -60.771 flat angles P-C4'-P energy: -38.057 tors. eta vs tors. theta energy: -57.735 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: 7, replica: 3 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -827.773725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.773725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.573725 (E_RNA) where: Base-Base interactions energy: -470.291 where: short stacking energy: -212.147 Base-Backbone interact. energy: -0.507 local terms energy: -223.775812 where: bonds (distance) C4'-P energy: -47.453 bonds (distance) P-C4' energy: -44.103 flat angles C4'-P-C4' energy: -45.937 flat angles P-C4'-P energy: -27.537 tors. eta vs tors. theta energy: -58.746 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: 8 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -765.216269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.216269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.016269 (E_RNA) where: Base-Base interactions energy: -414.137 where: short stacking energy: -187.505 Base-Backbone interact. energy: -0.829 local terms energy: -226.050392 where: bonds (distance) C4'-P energy: -41.269 bonds (distance) P-C4' energy: -56.144 flat angles C4'-P-C4' energy: -51.061 flat angles P-C4'-P energy: -28.252 tors. eta vs tors. theta energy: -49.325 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: 5 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -776.211543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.211543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.211543 (E_RNA) where: Base-Base interactions energy: -421.281 where: short stacking energy: -174.811 Base-Backbone interact. energy: -0.263 local terms energy: -219.668073 where: bonds (distance) C4'-P energy: -44.627 bonds (distance) P-C4' energy: -52.019 flat angles C4'-P-C4' energy: -52.911 flat angles P-C4'-P energy: -27.833 tors. eta vs tors. theta energy: -42.278 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: 10, replica: 2 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -719.413972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.413972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.013972 (E_RNA) where: Base-Base interactions energy: -369.664 where: short stacking energy: -149.131 Base-Backbone interact. energy: -0.375 local terms energy: -217.974175 where: bonds (distance) C4'-P energy: -57.593 bonds (distance) P-C4' energy: -51.226 flat angles C4'-P-C4' energy: -31.264 flat angles P-C4'-P energy: -35.880 tors. eta vs tors. theta energy: -42.011 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -1083.605288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.605288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.605288 (E_RNA) where: Base-Base interactions energy: -674.254 where: short stacking energy: -258.029 Base-Backbone interact. energy: 0.426 local terms energy: -274.777309 where: bonds (distance) C4'-P energy: -50.806 bonds (distance) P-C4' energy: -49.989 flat angles C4'-P-C4' energy: -63.569 flat angles P-C4'-P energy: -34.419 tors. eta vs tors. theta energy: -75.994 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: 2, replica: 1 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -1047.733278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.733278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.933278 (E_RNA) where: Base-Base interactions energy: -611.789 where: short stacking energy: -249.337 Base-Backbone interact. energy: -1.149 local terms energy: -297.995855 where: bonds (distance) C4'-P energy: -59.954 bonds (distance) P-C4' energy: -59.150 flat angles C4'-P-C4' energy: -66.454 flat angles P-C4'-P energy: -40.006 tors. eta vs tors. theta energy: -72.432 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: 3, replica: 6 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -1033.848994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.848994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.848994 (E_RNA) where: Base-Base interactions energy: -618.490 where: short stacking energy: -259.131 Base-Backbone interact. energy: -0.468 local terms energy: -279.891009 where: bonds (distance) C4'-P energy: -51.418 bonds (distance) P-C4' energy: -45.511 flat angles C4'-P-C4' energy: -66.129 flat angles P-C4'-P energy: -37.293 tors. eta vs tors. theta energy: -79.540 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: 4, replica: 7 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -947.214873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.214873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.214873 (E_RNA) where: Base-Base interactions energy: -555.942 where: short stacking energy: -222.386 Base-Backbone interact. energy: -0.424 local terms energy: -255.848767 where: bonds (distance) C4'-P energy: -56.052 bonds (distance) P-C4' energy: -50.379 flat angles C4'-P-C4' energy: -53.672 flat angles P-C4'-P energy: -33.997 tors. eta vs tors. theta energy: -61.748 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: 9 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -953.562365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.562365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.562365 (E_RNA) where: Base-Base interactions energy: -549.862 where: short stacking energy: -231.545 Base-Backbone interact. energy: 0.362 local terms energy: -269.062831 where: bonds (distance) C4'-P energy: -47.538 bonds (distance) P-C4' energy: -56.245 flat angles C4'-P-C4' energy: -61.242 flat angles P-C4'-P energy: -37.542 tors. eta vs tors. theta energy: -66.496 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: 6, replica: 10 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -831.726565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.726565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.326565 (E_RNA) where: Base-Base interactions energy: -455.325 where: short stacking energy: -207.545 Base-Backbone interact. energy: -0.410 local terms energy: -244.590988 where: bonds (distance) C4'-P energy: -39.509 bonds (distance) P-C4' energy: -55.549 flat angles C4'-P-C4' energy: -58.604 flat angles P-C4'-P energy: -34.063 tors. eta vs tors. theta energy: -56.865 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: 7, replica: 3 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -817.686437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.686437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.686437 (E_RNA) where: Base-Base interactions energy: -446.873 where: short stacking energy: -191.359 Base-Backbone interact. energy: -1.001 local terms energy: -234.812863 where: bonds (distance) C4'-P energy: -40.294 bonds (distance) P-C4' energy: -49.915 flat angles C4'-P-C4' energy: -59.423 flat angles P-C4'-P energy: -32.473 tors. eta vs tors. theta energy: -52.707 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: 8, replica: 5 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -771.798153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.798153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.998153 (E_RNA) where: Base-Base interactions energy: -401.749 where: short stacking energy: -177.100 Base-Backbone interact. energy: -0.686 local terms energy: -232.563388 where: bonds (distance) C4'-P energy: -45.569 bonds (distance) P-C4' energy: -57.018 flat angles C4'-P-C4' energy: -52.197 flat angles P-C4'-P energy: -29.410 tors. eta vs tors. theta energy: -48.369 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: 9, replica: 8 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -784.106486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.106486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.306486 (E_RNA) where: Base-Base interactions energy: -430.148 where: short stacking energy: -187.929 Base-Backbone interact. energy: 0.813 local terms energy: -217.971374 where: bonds (distance) C4'-P energy: -38.906 bonds (distance) P-C4' energy: -42.597 flat angles C4'-P-C4' energy: -58.038 flat angles P-C4'-P energy: -31.927 tors. eta vs tors. theta energy: -46.504 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: 2 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -707.444749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.444749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.444749 (E_RNA) where: Base-Base interactions energy: -394.495 where: short stacking energy: -170.398 Base-Backbone interact. energy: -0.723 local terms energy: -177.226470 where: bonds (distance) C4'-P energy: -43.698 bonds (distance) P-C4' energy: -32.661 flat angles C4'-P-C4' energy: -41.040 flat angles P-C4'-P energy: -22.697 tors. eta vs tors. theta energy: -37.131 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: 1, replica: 4 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -1071.755285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.755285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.955285 (E_RNA) where: Base-Base interactions energy: -644.726 where: short stacking energy: -236.130 Base-Backbone interact. energy: -2.496 local terms energy: -287.732962 where: bonds (distance) C4'-P energy: -61.733 bonds (distance) P-C4' energy: -62.525 flat angles C4'-P-C4' energy: -58.509 flat angles P-C4'-P energy: -36.173 tors. eta vs tors. theta energy: -68.793 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: 1 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -1045.280241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.280241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.080241 (E_RNA) where: Base-Base interactions energy: -622.713 where: short stacking energy: -271.585 Base-Backbone interact. energy: 0.785 local terms energy: -290.152345 where: bonds (distance) C4'-P energy: -57.112 bonds (distance) P-C4' energy: -47.669 flat angles C4'-P-C4' energy: -65.920 flat angles P-C4'-P energy: -41.712 tors. eta vs tors. theta energy: -77.739 Dist. restrs. and SS energy: -133.200 (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: 290 Temperature: 1.000000 Total energy: -1045.880768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.880768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.680768 (E_RNA) where: Base-Base interactions energy: -598.262 where: short stacking energy: -254.529 Base-Backbone interact. energy: -0.277 local terms energy: -314.142499 where: bonds (distance) C4'-P energy: -54.838 bonds (distance) P-C4' energy: -64.644 flat angles C4'-P-C4' energy: -65.600 flat angles P-C4'-P energy: -47.226 tors. eta vs tors. theta energy: -81.834 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: 4, replica: 7 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -943.500828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.500828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.500828 (E_RNA) where: Base-Base interactions energy: -545.823 where: short stacking energy: -232.812 Base-Backbone interact. energy: -1.000 local terms energy: -261.678094 where: bonds (distance) C4'-P energy: -41.575 bonds (distance) P-C4' energy: -51.291 flat angles C4'-P-C4' energy: -56.689 flat angles P-C4'-P energy: -45.862 tors. eta vs tors. theta energy: -66.261 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -970.076238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.076238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.276238 (E_RNA) where: Base-Base interactions energy: -558.776 where: short stacking energy: -234.360 Base-Backbone interact. energy: -0.437 local terms energy: -274.062422 where: bonds (distance) C4'-P energy: -52.784 bonds (distance) P-C4' energy: -60.665 flat angles C4'-P-C4' energy: -50.938 flat angles P-C4'-P energy: -40.116 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: 6, replica: 10 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -849.143429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.143429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.143429 (E_RNA) where: Base-Base interactions energy: -478.082 where: short stacking energy: -212.845 Base-Backbone interact. energy: -0.871 local terms energy: -235.190053 where: bonds (distance) C4'-P energy: -43.377 bonds (distance) P-C4' energy: -52.011 flat angles C4'-P-C4' energy: -59.574 flat angles P-C4'-P energy: -24.963 tors. eta vs tors. theta energy: -55.265 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -832.694175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.694175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.494175 (E_RNA) where: Base-Base interactions energy: -458.633 where: short stacking energy: -193.654 Base-Backbone interact. energy: 0.407 local terms energy: -241.268670 where: bonds (distance) C4'-P energy: -51.631 bonds (distance) P-C4' energy: -52.639 flat angles C4'-P-C4' energy: -55.488 flat angles P-C4'-P energy: -26.747 tors. eta vs tors. theta energy: -54.763 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: 8, replica: 5 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -808.437768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.437768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.637768 (E_RNA) where: Base-Base interactions energy: -446.621 where: short stacking energy: -188.996 Base-Backbone interact. energy: 0.286 local terms energy: -225.302999 where: bonds (distance) C4'-P energy: -46.216 bonds (distance) P-C4' energy: -60.950 flat angles C4'-P-C4' energy: -50.278 flat angles P-C4'-P energy: -20.445 tors. eta vs tors. theta energy: -47.415 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: 9, replica: 8 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -776.656709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.656709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.856709 (E_RNA) where: Base-Base interactions energy: -438.841 where: short stacking energy: -175.847 Base-Backbone interact. energy: -0.564 local terms energy: -209.451202 where: bonds (distance) C4'-P energy: -50.337 bonds (distance) P-C4' energy: -36.880 flat angles C4'-P-C4' energy: -36.908 flat angles P-C4'-P energy: -35.769 tors. eta vs tors. theta energy: -49.558 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: 2 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -724.738501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.738501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.738501 (E_RNA) where: Base-Base interactions energy: -400.340 where: short stacking energy: -162.638 Base-Backbone interact. energy: -0.354 local terms energy: -189.044790 where: bonds (distance) C4'-P energy: -46.011 bonds (distance) P-C4' energy: -48.452 flat angles C4'-P-C4' energy: -33.651 flat angles P-C4'-P energy: -23.371 tors. eta vs tors. theta energy: -37.560 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: 1, replica: 4 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -1073.376205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.376205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.576205 (E_RNA) where: Base-Base interactions energy: -658.829 where: short stacking energy: -255.935 Base-Backbone interact. energy: -2.136 local terms energy: -275.611184 where: bonds (distance) C4'-P energy: -53.761 bonds (distance) P-C4' energy: -52.887 flat angles C4'-P-C4' energy: -63.009 flat angles P-C4'-P energy: -41.791 tors. eta vs tors. theta energy: -64.164 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: 2, replica: 1 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -1049.413896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.413896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.613896 (E_RNA) where: Base-Base interactions energy: -618.898 where: short stacking energy: -258.084 Base-Backbone interact. energy: -1.308 local terms energy: -292.407889 where: bonds (distance) C4'-P energy: -59.670 bonds (distance) P-C4' energy: -54.407 flat angles C4'-P-C4' energy: -62.972 flat angles P-C4'-P energy: -44.291 tors. eta vs tors. theta energy: -71.068 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: 3, replica: 6 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -1027.668245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.668245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.668245 (E_RNA) where: Base-Base interactions energy: -612.575 where: short stacking energy: -262.396 Base-Backbone interact. energy: 3.539 local terms energy: -283.632961 where: bonds (distance) C4'-P energy: -55.640 bonds (distance) P-C4' energy: -49.134 flat angles C4'-P-C4' energy: -61.310 flat angles P-C4'-P energy: -38.411 tors. eta vs tors. theta energy: -79.138 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: 4, replica: 7 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -969.198107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.198107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.398107 (E_RNA) where: Base-Base interactions energy: -549.115 where: short stacking energy: -255.674 Base-Backbone interact. energy: -0.523 local terms energy: -282.759893 where: bonds (distance) C4'-P energy: -52.103 bonds (distance) P-C4' energy: -49.949 flat angles C4'-P-C4' energy: -63.590 flat angles P-C4'-P energy: -39.087 tors. eta vs tors. theta energy: -78.031 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: 5, replica: 9 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -951.895755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.895755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.895755 (E_RNA) where: Base-Base interactions energy: -545.911 where: short stacking energy: -230.410 Base-Backbone interact. energy: 0.078 local terms energy: -271.062603 where: bonds (distance) C4'-P energy: -45.360 bonds (distance) P-C4' energy: -52.231 flat angles C4'-P-C4' energy: -63.149 flat angles P-C4'-P energy: -40.226 tors. eta vs tors. theta energy: -70.097 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: 6, replica: 3 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -848.615810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.615810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.815810 (E_RNA) where: Base-Base interactions energy: -474.685 where: short stacking energy: -199.614 Base-Backbone interact. energy: 0.599 local terms energy: -237.729925 where: bonds (distance) C4'-P energy: -51.789 bonds (distance) P-C4' energy: -43.833 flat angles C4'-P-C4' energy: -52.814 flat angles P-C4'-P energy: -27.344 tors. eta vs tors. theta energy: -61.949 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: 7, replica: 10 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -814.411252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.411252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.011252 (E_RNA) where: Base-Base interactions energy: -429.375 where: short stacking energy: -183.726 Base-Backbone interact. energy: -1.058 local terms energy: -252.578541 where: bonds (distance) C4'-P energy: -47.834 bonds (distance) P-C4' energy: -56.764 flat angles C4'-P-C4' energy: -66.701 flat angles P-C4'-P energy: -28.620 tors. eta vs tors. theta energy: -52.661 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -815.365220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.365220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.965220 (E_RNA) where: Base-Base interactions energy: -450.631 where: short stacking energy: -205.574 Base-Backbone interact. energy: -1.088 local terms energy: -232.246125 where: bonds (distance) C4'-P energy: -41.300 bonds (distance) P-C4' energy: -48.763 flat angles C4'-P-C4' energy: -55.163 flat angles P-C4'-P energy: -27.227 tors. eta vs tors. theta energy: -59.793 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: 9, replica: 5 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -777.748668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.748668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.748668 (E_RNA) where: Base-Base interactions energy: -421.933 where: short stacking energy: -190.506 Base-Backbone interact. energy: -0.460 local terms energy: -220.355466 where: bonds (distance) C4'-P energy: -37.738 bonds (distance) P-C4' energy: -41.823 flat angles C4'-P-C4' energy: -47.086 flat angles P-C4'-P energy: -32.370 tors. eta vs tors. theta energy: -61.339 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: 10, replica: 2 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -746.104576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.104576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.104576 (E_RNA) where: Base-Base interactions energy: -395.891 where: short stacking energy: -167.167 Base-Backbone interact. energy: -0.877 local terms energy: -214.336080 where: bonds (distance) C4'-P energy: -47.713 bonds (distance) P-C4' energy: -45.838 flat angles C4'-P-C4' energy: -51.107 flat angles P-C4'-P energy: -30.425 tors. eta vs tors. theta energy: -39.253 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -1081.168141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.168141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.968141 (E_RNA) where: Base-Base interactions energy: -662.023 where: short stacking energy: -252.714 Base-Backbone interact. energy: -3.109 local terms energy: -282.836239 where: bonds (distance) C4'-P energy: -53.698 bonds (distance) P-C4' energy: -53.228 flat angles C4'-P-C4' energy: -66.437 flat angles P-C4'-P energy: -33.579 tors. eta vs tors. theta energy: -75.894 Dist. restrs. and SS energy: -133.200 (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: 1 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -1058.191026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.191026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.191026 (E_RNA) where: Base-Base interactions energy: -627.031 where: short stacking energy: -272.557 Base-Backbone interact. energy: -2.050 local terms energy: -294.109209 where: bonds (distance) C4'-P energy: -52.277 bonds (distance) P-C4' energy: -56.736 flat angles C4'-P-C4' energy: -63.374 flat angles P-C4'-P energy: -42.194 tors. eta vs tors. theta energy: -79.528 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: 292 Temperature: 1.000000 Total energy: -1043.722410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.722410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.922410 (E_RNA) where: Base-Base interactions energy: -612.133 where: short stacking energy: -252.683 Base-Backbone interact. energy: -0.889 local terms energy: -293.899954 where: bonds (distance) C4'-P energy: -50.225 bonds (distance) P-C4' energy: -60.536 flat angles C4'-P-C4' energy: -60.619 flat angles P-C4'-P energy: -44.239 tors. eta vs tors. theta energy: -78.281 Dist. restrs. and SS energy: -136.800 (S_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: 292 Temperature: 1.050000 Total energy: -946.035830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.035830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.635830 (E_RNA) where: Base-Base interactions energy: -551.105 where: short stacking energy: -223.671 Base-Backbone interact. energy: -1.487 local terms energy: -262.044418 where: bonds (distance) C4'-P energy: -47.240 bonds (distance) P-C4' energy: -52.864 flat angles C4'-P-C4' energy: -56.347 flat angles P-C4'-P energy: -41.271 tors. eta vs tors. theta energy: -64.322 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -937.847963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.847963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.847963 (E_RNA) where: Base-Base interactions energy: -558.715 where: short stacking energy: -222.617 Base-Backbone interact. energy: 1.058 local terms energy: -245.191501 where: bonds (distance) C4'-P energy: -50.354 bonds (distance) P-C4' energy: -44.269 flat angles C4'-P-C4' energy: -58.077 flat angles P-C4'-P energy: -33.272 tors. eta vs tors. theta energy: -59.219 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: 6, replica: 3 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -854.680523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.680523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.880523 (E_RNA) where: Base-Base interactions energy: -477.001 where: short stacking energy: -196.823 Base-Backbone interact. energy: -0.655 local terms energy: -240.224770 where: bonds (distance) C4'-P energy: -45.329 bonds (distance) P-C4' energy: -52.768 flat angles C4'-P-C4' energy: -59.232 flat angles P-C4'-P energy: -28.795 tors. eta vs tors. theta energy: -54.101 Dist. restrs. and SS energy: -136.800 (S_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: 292 Temperature: 1.200000 Total energy: -832.508725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.508725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.308725 (E_RNA) where: Base-Base interactions energy: -451.268 where: short stacking energy: -209.933 Base-Backbone interact. energy: -0.440 local terms energy: -247.601532 where: bonds (distance) C4'-P energy: -48.584 bonds (distance) P-C4' energy: -45.253 flat angles C4'-P-C4' energy: -54.300 flat angles P-C4'-P energy: -43.057 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: 8, replica: 10 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -842.942790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.942790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.142790 (E_RNA) where: Base-Base interactions energy: -462.246 where: short stacking energy: -205.603 Base-Backbone interact. energy: -0.420 local terms energy: -243.476925 where: bonds (distance) C4'-P energy: -47.454 bonds (distance) P-C4' energy: -46.202 flat angles C4'-P-C4' energy: -54.382 flat angles P-C4'-P energy: -34.685 tors. eta vs tors. theta energy: -60.753 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: 9, replica: 2 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -764.558314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.558314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.158314 (E_RNA) where: Base-Base interactions energy: -398.203 where: short stacking energy: -172.911 Base-Backbone interact. energy: -0.782 local terms energy: -234.172512 where: bonds (distance) C4'-P energy: -51.989 bonds (distance) P-C4' energy: -57.245 flat angles C4'-P-C4' energy: -45.438 flat angles P-C4'-P energy: -39.132 tors. eta vs tors. theta energy: -40.367 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -775.101327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.101327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.101327 (E_RNA) where: Base-Base interactions energy: -411.223 where: short stacking energy: -169.888 Base-Backbone interact. energy: 0.976 local terms energy: -229.853934 where: bonds (distance) C4'-P energy: -57.890 bonds (distance) P-C4' energy: -52.543 flat angles C4'-P-C4' energy: -46.897 flat angles P-C4'-P energy: -32.469 tors. eta vs tors. theta energy: -40.056 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: 4 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -1089.778571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.778571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.778571 (E_RNA) where: Base-Base interactions energy: -657.368 where: short stacking energy: -266.723 Base-Backbone interact. energy: -0.317 local terms energy: -297.093579 where: bonds (distance) C4'-P energy: -61.223 bonds (distance) P-C4' energy: -50.631 flat angles C4'-P-C4' energy: -66.206 flat angles P-C4'-P energy: -41.103 tors. eta vs tors. theta energy: -77.930 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -1054.957705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.957705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.757705 (E_RNA) where: Base-Base interactions energy: -639.899 where: short stacking energy: -265.375 Base-Backbone interact. energy: 0.352 local terms energy: -282.210592 where: bonds (distance) C4'-P energy: -46.400 bonds (distance) P-C4' energy: -53.293 flat angles C4'-P-C4' energy: -56.691 flat angles P-C4'-P energy: -44.084 tors. eta vs tors. theta energy: -81.742 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: 3, replica: 1 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -1039.158215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.158215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.158215 (E_RNA) where: Base-Base interactions energy: -624.904 where: short stacking energy: -258.679 Base-Backbone interact. energy: -1.420 local terms energy: -277.833897 where: bonds (distance) C4'-P energy: -47.682 bonds (distance) P-C4' energy: -62.149 flat angles C4'-P-C4' energy: -60.706 flat angles P-C4'-P energy: -34.641 tors. eta vs tors. theta energy: -72.656 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: 4, replica: 7 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -973.399283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.399283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.199283 (E_RNA) where: Base-Base interactions energy: -570.265 where: short stacking energy: -232.892 Base-Backbone interact. energy: -1.457 local terms energy: -268.476612 where: bonds (distance) C4'-P energy: -56.632 bonds (distance) P-C4' energy: -56.268 flat angles C4'-P-C4' energy: -53.790 flat angles P-C4'-P energy: -37.632 tors. eta vs tors. theta energy: -64.155 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: 5, replica: 9 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -961.837101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.837101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.037101 (E_RNA) where: Base-Base interactions energy: -551.301 where: short stacking energy: -211.963 Base-Backbone interact. energy: -0.732 local terms energy: -273.003547 where: bonds (distance) C4'-P energy: -50.594 bonds (distance) P-C4' energy: -58.436 flat angles C4'-P-C4' energy: -54.102 flat angles P-C4'-P energy: -43.005 tors. eta vs tors. theta energy: -66.867 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: 6, replica: 8 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -871.109664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.109664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.909664 (E_RNA) where: Base-Base interactions energy: -476.664 where: short stacking energy: -214.820 Base-Backbone interact. energy: -0.189 local terms energy: -261.057360 where: bonds (distance) C4'-P energy: -43.163 bonds (distance) P-C4' energy: -52.100 flat angles C4'-P-C4' energy: -64.361 flat angles P-C4'-P energy: -36.143 tors. eta vs tors. theta energy: -65.290 Dist. restrs. and SS energy: -133.200 (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: 293 Temperature: 1.200000 Total energy: -847.193204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.193204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.993204 (E_RNA) where: Base-Base interactions energy: -483.084 where: short stacking energy: -209.179 Base-Backbone interact. energy: -0.963 local terms energy: -229.946466 where: bonds (distance) C4'-P energy: -40.855 bonds (distance) P-C4' energy: -49.172 flat angles C4'-P-C4' energy: -60.735 flat angles P-C4'-P energy: -20.891 tors. eta vs tors. theta energy: -58.294 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -827.857511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.857511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.057511 (E_RNA) where: Base-Base interactions energy: -461.017 where: short stacking energy: -196.117 Base-Backbone interact. energy: 0.010 local terms energy: -230.050156 where: bonds (distance) C4'-P energy: -38.894 bonds (distance) P-C4' energy: -44.528 flat angles C4'-P-C4' energy: -61.412 flat angles P-C4'-P energy: -27.884 tors. eta vs tors. theta energy: -57.332 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: 9, replica: 2 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -744.644276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.644276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.044276 (E_RNA) where: Base-Base interactions energy: -410.454 where: short stacking energy: -180.849 Base-Backbone interact. energy: 3.341 local terms energy: -207.931649 where: bonds (distance) C4'-P energy: -39.375 bonds (distance) P-C4' energy: -51.750 flat angles C4'-P-C4' energy: -48.027 flat angles P-C4'-P energy: -26.678 tors. eta vs tors. theta energy: -42.100 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -760.456242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.456242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.456242 (E_RNA) where: Base-Base interactions energy: -412.734 where: short stacking energy: -182.081 Base-Backbone interact. energy: -0.056 local terms energy: -212.666536 where: bonds (distance) C4'-P energy: -42.181 bonds (distance) P-C4' energy: -42.240 flat angles C4'-P-C4' energy: -47.606 flat angles P-C4'-P energy: -33.420 tors. eta vs tors. theta energy: -47.221 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -1082.035403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.035403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.235403 (E_RNA) where: Base-Base interactions energy: -654.622 where: short stacking energy: -257.705 Base-Backbone interact. energy: -1.150 local terms energy: -289.463074 where: bonds (distance) C4'-P energy: -59.348 bonds (distance) P-C4' energy: -55.493 flat angles C4'-P-C4' energy: -62.596 flat angles P-C4'-P energy: -39.884 tors. eta vs tors. theta energy: -72.142 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: 2, replica: 6 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -1050.842659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.842659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.442659 (E_RNA) where: Base-Base interactions energy: -633.909 where: short stacking energy: -259.048 Base-Backbone interact. energy: -0.964 local terms energy: -284.569225 where: bonds (distance) C4'-P energy: -46.973 bonds (distance) P-C4' energy: -52.667 flat angles C4'-P-C4' energy: -61.955 flat angles P-C4'-P energy: -45.322 tors. eta vs tors. theta energy: -77.652 Dist. restrs. and SS energy: -131.400 (S_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: 294 Temperature: 1.000000 Total energy: -1039.425674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.425674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.425674 (E_RNA) where: Base-Base interactions energy: -620.385 where: short stacking energy: -249.155 Base-Backbone interact. energy: -2.537 local terms energy: -281.504027 where: bonds (distance) C4'-P energy: -60.660 bonds (distance) P-C4' energy: -50.103 flat angles C4'-P-C4' energy: -60.250 flat angles P-C4'-P energy: -41.203 tors. eta vs tors. theta energy: -69.289 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: 7 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -975.431075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.431075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.631075 (E_RNA) where: Base-Base interactions energy: -560.175 where: short stacking energy: -230.022 Base-Backbone interact. energy: -0.226 local terms energy: -278.230877 where: bonds (distance) C4'-P energy: -63.151 bonds (distance) P-C4' energy: -43.762 flat angles C4'-P-C4' energy: -62.784 flat angles P-C4'-P energy: -34.321 tors. eta vs tors. theta energy: -74.213 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: 9 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -963.299745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.299745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.299745 (E_RNA) where: Base-Base interactions energy: -559.562 where: short stacking energy: -244.567 Base-Backbone interact. energy: -2.512 local terms energy: -266.225985 where: bonds (distance) C4'-P energy: -53.185 bonds (distance) P-C4' energy: -59.881 flat angles C4'-P-C4' energy: -50.741 flat angles P-C4'-P energy: -36.221 tors. eta vs tors. theta energy: -66.198 Dist. restrs. and SS energy: -135.000 (S_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: 294 Temperature: 1.150000 Total energy: -878.059034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.059034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.059034 (E_RNA) where: Base-Base interactions energy: -500.804 where: short stacking energy: -228.286 Base-Backbone interact. energy: -1.096 local terms energy: -241.158730 where: bonds (distance) C4'-P energy: -60.037 bonds (distance) P-C4' energy: -42.427 flat angles C4'-P-C4' energy: -50.475 flat angles P-C4'-P energy: -27.856 tors. eta vs tors. theta energy: -60.363 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: 7, replica: 10 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -838.820073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.820073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.020073 (E_RNA) where: Base-Base interactions energy: -477.961 where: short stacking energy: -208.723 Base-Backbone interact. energy: -1.228 local terms energy: -222.830928 where: bonds (distance) C4'-P energy: -46.825 bonds (distance) P-C4' energy: -42.602 flat angles C4'-P-C4' energy: -44.134 flat angles P-C4'-P energy: -37.775 tors. eta vs tors. theta energy: -51.496 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: 3 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -805.210300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.210300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.010300 (E_RNA) where: Base-Base interactions energy: -450.264 where: short stacking energy: -186.028 Base-Backbone interact. energy: -0.916 local terms energy: -220.830616 where: bonds (distance) C4'-P energy: -41.936 bonds (distance) P-C4' energy: -51.179 flat angles C4'-P-C4' energy: -42.653 flat angles P-C4'-P energy: -29.311 tors. eta vs tors. theta energy: -55.751 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -764.752004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.752004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.552004 (E_RNA) where: Base-Base interactions energy: -404.064 where: short stacking energy: -176.859 Base-Backbone interact. energy: 1.364 local terms energy: -228.852907 where: bonds (distance) C4'-P energy: -40.655 bonds (distance) P-C4' energy: -46.258 flat angles C4'-P-C4' energy: -57.174 flat angles P-C4'-P energy: -36.086 tors. eta vs tors. theta energy: -48.680 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: 10, replica: 2 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -730.768671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.768671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.568671 (E_RNA) where: Base-Base interactions energy: -377.597 where: short stacking energy: -164.622 Base-Backbone interact. energy: 2.398 local terms energy: -222.369759 where: bonds (distance) C4'-P energy: -55.700 bonds (distance) P-C4' energy: -49.267 flat angles C4'-P-C4' energy: -49.195 flat angles P-C4'-P energy: -26.995 tors. eta vs tors. theta energy: -41.212 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: 4 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -1078.514100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.514100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.514100 (E_RNA) where: Base-Base interactions energy: -664.039 where: short stacking energy: -261.485 Base-Backbone interact. energy: -2.194 local terms energy: -277.280714 where: bonds (distance) C4'-P energy: -57.382 bonds (distance) P-C4' energy: -47.874 flat angles C4'-P-C4' energy: -61.824 flat angles P-C4'-P energy: -37.418 tors. eta vs tors. theta energy: -72.782 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: 6 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -1061.903218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.903218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.503218 (E_RNA) where: Base-Base interactions energy: -629.527 where: short stacking energy: -247.684 Base-Backbone interact. energy: -0.938 local terms energy: -300.038225 where: bonds (distance) C4'-P energy: -60.417 bonds (distance) P-C4' energy: -56.674 flat angles C4'-P-C4' energy: -63.523 flat angles P-C4'-P energy: -45.097 tors. eta vs tors. theta energy: -74.328 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -1047.184736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.184736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.184736 (E_RNA) where: Base-Base interactions energy: -624.478 where: short stacking energy: -249.122 Base-Backbone interact. energy: -0.913 local terms energy: -286.794105 where: bonds (distance) C4'-P energy: -57.433 bonds (distance) P-C4' energy: -50.250 flat angles C4'-P-C4' energy: -64.181 flat angles P-C4'-P energy: -40.685 tors. eta vs tors. theta energy: -74.245 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: 4, replica: 7 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -971.393958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.393958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.593958 (E_RNA) where: Base-Base interactions energy: -554.710 where: short stacking energy: -245.457 Base-Backbone interact. energy: -0.462 local terms energy: -279.421215 where: bonds (distance) C4'-P energy: -56.276 bonds (distance) P-C4' energy: -47.044 flat angles C4'-P-C4' energy: -60.933 flat angles P-C4'-P energy: -40.734 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: 5, replica: 9 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -953.169033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.169033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.169033 (E_RNA) where: Base-Base interactions energy: -550.959 where: short stacking energy: -228.383 Base-Backbone interact. energy: -1.220 local terms energy: -265.990647 where: bonds (distance) C4'-P energy: -52.298 bonds (distance) P-C4' energy: -49.990 flat angles C4'-P-C4' energy: -56.171 flat angles P-C4'-P energy: -45.926 tors. eta vs tors. theta energy: -61.605 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: 6, replica: 8 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -857.996967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.996967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.996967 (E_RNA) where: Base-Base interactions energy: -471.795 where: short stacking energy: -198.146 Base-Backbone interact. energy: 0.063 local terms energy: -251.265442 where: bonds (distance) C4'-P energy: -54.139 bonds (distance) P-C4' energy: -45.227 flat angles C4'-P-C4' energy: -59.197 flat angles P-C4'-P energy: -34.145 tors. eta vs tors. theta energy: -58.558 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: 7, replica: 10 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -840.154410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.154410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.154410 (E_RNA) where: Base-Base interactions energy: -460.885 where: short stacking energy: -197.691 Base-Backbone interact. energy: 0.171 local terms energy: -244.440620 where: bonds (distance) C4'-P energy: -46.700 bonds (distance) P-C4' energy: -49.904 flat angles C4'-P-C4' energy: -62.823 flat angles P-C4'-P energy: -27.954 tors. eta vs tors. theta energy: -57.060 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: 8, replica: 3 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -832.979883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.979883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.979883 (E_RNA) where: Base-Base interactions energy: -450.372 where: short stacking energy: -205.100 Base-Backbone interact. energy: 2.375 local terms energy: -249.983462 where: bonds (distance) C4'-P energy: -40.955 bonds (distance) P-C4' energy: -44.859 flat angles C4'-P-C4' energy: -59.948 flat angles P-C4'-P energy: -39.712 tors. eta vs tors. theta energy: -64.510 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: 9, replica: 5 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -756.438108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.438108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.038108 (E_RNA) where: Base-Base interactions energy: -405.271 where: short stacking energy: -169.065 Base-Backbone interact. energy: -0.925 local terms energy: -218.841630 where: bonds (distance) C4'-P energy: -43.827 bonds (distance) P-C4' energy: -51.392 flat angles C4'-P-C4' energy: -50.327 flat angles P-C4'-P energy: -27.466 tors. eta vs tors. theta energy: -45.830 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -745.160739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.160739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.360739 (E_RNA) where: Base-Base interactions energy: -397.293 where: short stacking energy: -164.352 Base-Backbone interact. energy: 2.825 local terms energy: -213.892089 where: bonds (distance) C4'-P energy: -44.777 bonds (distance) P-C4' energy: -54.848 flat angles C4'-P-C4' energy: -42.659 flat angles P-C4'-P energy: -34.722 tors. eta vs tors. theta energy: -36.886 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: 1, replica: 4 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -1078.319494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.319494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.519494 (E_RNA) where: Base-Base interactions energy: -657.818 where: short stacking energy: -271.284 Base-Backbone interact. energy: 2.584 local terms energy: -286.285209 where: bonds (distance) C4'-P energy: -58.259 bonds (distance) P-C4' energy: -53.387 flat angles C4'-P-C4' energy: -56.666 flat angles P-C4'-P energy: -42.132 tors. eta vs tors. theta energy: -75.841 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -1063.839519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.839519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.639519 (E_RNA) where: Base-Base interactions energy: -629.960 where: short stacking energy: -269.591 Base-Backbone interact. energy: 0.212 local terms energy: -300.890634 where: bonds (distance) C4'-P energy: -51.464 bonds (distance) P-C4' energy: -62.745 flat angles C4'-P-C4' energy: -64.485 flat angles P-C4'-P energy: -45.360 tors. eta vs tors. theta energy: -76.836 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: 3, replica: 7 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -1013.707125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.707125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.907125 (E_RNA) where: Base-Base interactions energy: -599.337 where: short stacking energy: -243.010 Base-Backbone interact. energy: 0.842 local terms energy: -278.411600 where: bonds (distance) C4'-P energy: -56.839 bonds (distance) P-C4' energy: -55.777 flat angles C4'-P-C4' energy: -52.872 flat angles P-C4'-P energy: -36.335 tors. eta vs tors. theta energy: -76.588 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -1010.220579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.220579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.220579 (E_RNA) where: Base-Base interactions energy: -607.896 where: short stacking energy: -233.214 Base-Backbone interact. energy: 1.108 local terms energy: -268.432749 where: bonds (distance) C4'-P energy: -55.013 bonds (distance) P-C4' energy: -48.025 flat angles C4'-P-C4' energy: -51.008 flat angles P-C4'-P energy: -39.647 tors. eta vs tors. theta energy: -74.740 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: 5, replica: 9 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -947.706632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.706632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.906632 (E_RNA) where: Base-Base interactions energy: -558.091 where: short stacking energy: -243.343 Base-Backbone interact. energy: -0.748 local terms energy: -252.067896 where: bonds (distance) C4'-P energy: -43.031 bonds (distance) P-C4' energy: -39.013 flat angles C4'-P-C4' energy: -55.321 flat angles P-C4'-P energy: -44.989 tors. eta vs tors. theta energy: -69.714 Dist. restrs. and SS energy: -136.800 (S_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: 296 Temperature: 1.150000 Total energy: -866.734884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.734884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.934884 (E_RNA) where: Base-Base interactions energy: -478.073 where: short stacking energy: -217.339 Base-Backbone interact. energy: 2.693 local terms energy: -254.555008 where: bonds (distance) C4'-P energy: -44.260 bonds (distance) P-C4' energy: -59.752 flat angles C4'-P-C4' energy: -49.879 flat angles P-C4'-P energy: -32.721 tors. eta vs tors. theta energy: -67.943 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: 7, replica: 10 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -850.694767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.694767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.694767 (E_RNA) where: Base-Base interactions energy: -458.349 where: short stacking energy: -195.281 Base-Backbone interact. energy: -0.614 local terms energy: -256.732454 where: bonds (distance) C4'-P energy: -49.025 bonds (distance) P-C4' energy: -50.964 flat angles C4'-P-C4' energy: -56.301 flat angles P-C4'-P energy: -39.818 tors. eta vs tors. theta energy: -60.624 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: 8, replica: 3 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -817.705230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.705230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.705230 (E_RNA) where: Base-Base interactions energy: -466.068 where: short stacking energy: -190.046 Base-Backbone interact. energy: -0.667 local terms energy: -215.969532 where: bonds (distance) C4'-P energy: -48.222 bonds (distance) P-C4' energy: -44.001 flat angles C4'-P-C4' energy: -41.278 flat angles P-C4'-P energy: -30.125 tors. eta vs tors. theta energy: -52.343 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: 5 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -775.091572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.091572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.091572 (E_RNA) where: Base-Base interactions energy: -426.974 where: short stacking energy: -168.684 Base-Backbone interact. energy: 0.570 local terms energy: -213.687604 where: bonds (distance) C4'-P energy: -42.417 bonds (distance) P-C4' energy: -47.980 flat angles C4'-P-C4' energy: -42.886 flat angles P-C4'-P energy: -31.261 tors. eta vs tors. theta energy: -49.143 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -738.526289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.526289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.326289 (E_RNA) where: Base-Base interactions energy: -402.901 where: short stacking energy: -169.271 Base-Backbone interact. energy: -0.871 local terms energy: -201.554582 where: bonds (distance) C4'-P energy: -39.277 bonds (distance) P-C4' energy: -49.041 flat angles C4'-P-C4' energy: -44.445 flat angles P-C4'-P energy: -30.278 tors. eta vs tors. theta energy: -38.513 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: 1, replica: 4 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -1077.175037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.175037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.375037 (E_RNA) where: Base-Base interactions energy: -662.985 where: short stacking energy: -274.656 Base-Backbone interact. energy: -1.282 local terms energy: -276.107893 where: bonds (distance) C4'-P energy: -54.230 bonds (distance) P-C4' energy: -49.987 flat angles C4'-P-C4' energy: -64.145 flat angles P-C4'-P energy: -32.506 tors. eta vs tors. theta energy: -75.241 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: 2, replica: 7 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -1037.110658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.110658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.110658 (E_RNA) where: Base-Base interactions energy: -607.707 where: short stacking energy: -257.298 Base-Backbone interact. energy: -0.227 local terms energy: -294.177045 where: bonds (distance) C4'-P energy: -56.785 bonds (distance) P-C4' energy: -58.452 flat angles C4'-P-C4' energy: -61.552 flat angles P-C4'-P energy: -36.669 tors. eta vs tors. theta energy: -80.719 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: 3, replica: 6 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -1025.642136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.642136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.642136 (E_RNA) where: Base-Base interactions energy: -609.656 where: short stacking energy: -269.041 Base-Backbone interact. energy: -0.576 local terms energy: -280.410100 where: bonds (distance) C4'-P energy: -50.143 bonds (distance) P-C4' energy: -48.650 flat angles C4'-P-C4' energy: -57.125 flat angles P-C4'-P energy: -39.307 tors. eta vs tors. theta energy: -85.185 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: 4, replica: 1 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -1019.275403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.275403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.475403 (E_RNA) where: Base-Base interactions energy: -635.683 where: short stacking energy: -232.071 Base-Backbone interact. energy: -2.234 local terms energy: -244.558935 where: bonds (distance) C4'-P energy: -50.899 bonds (distance) P-C4' energy: -54.920 flat angles C4'-P-C4' energy: -48.900 flat angles P-C4'-P energy: -33.648 tors. eta vs tors. theta energy: -56.191 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. 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: -935.628764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.628764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.628764 (E_RNA) where: Base-Base interactions energy: -544.881 where: short stacking energy: -226.062 Base-Backbone interact. energy: -1.107 local terms energy: -254.641094 where: bonds (distance) C4'-P energy: -42.452 bonds (distance) P-C4' energy: -57.052 flat angles C4'-P-C4' energy: -51.703 flat angles P-C4'-P energy: -35.133 tors. eta vs tors. theta energy: -68.301 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: 6, replica: 10 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -852.900138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.900138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.900138 (E_RNA) where: Base-Base interactions energy: -459.332 where: short stacking energy: -194.470 Base-Backbone interact. energy: -1.394 local terms energy: -257.174494 where: bonds (distance) C4'-P energy: -48.347 bonds (distance) P-C4' energy: -53.187 flat angles C4'-P-C4' energy: -58.776 flat angles P-C4'-P energy: -36.883 tors. eta vs tors. theta energy: -59.981 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: 7, replica: 8 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -866.296866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.296866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.096866 (E_RNA) where: Base-Base interactions energy: -484.857 where: short stacking energy: -214.448 Base-Backbone interact. energy: -0.517 local terms energy: -247.723101 where: bonds (distance) C4'-P energy: -54.036 bonds (distance) P-C4' energy: -47.744 flat angles C4'-P-C4' energy: -48.267 flat angles P-C4'-P energy: -37.835 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: 297 Temperature: 1.250000 Total energy: -833.857115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.857115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.657115 (E_RNA) where: Base-Base interactions energy: -454.313 where: short stacking energy: -199.413 Base-Backbone interact. energy: -1.159 local terms energy: -245.185060 where: bonds (distance) C4'-P energy: -54.381 bonds (distance) P-C4' energy: -50.061 flat angles C4'-P-C4' energy: -57.473 flat angles P-C4'-P energy: -28.093 tors. eta vs tors. theta energy: -55.178 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -787.415678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.415678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.015679 (E_RNA) where: Base-Base interactions energy: -445.705 where: short stacking energy: -197.002 Base-Backbone interact. energy: -1.867 local terms energy: -208.444298 where: bonds (distance) C4'-P energy: -47.892 bonds (distance) P-C4' energy: -39.283 flat angles C4'-P-C4' energy: -47.662 flat angles P-C4'-P energy: -25.137 tors. eta vs tors. theta energy: -48.470 Dist. restrs. and SS energy: -131.400 (S_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: 297 Temperature: 1.350000 Total energy: -735.943094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.943094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.343094 (E_RNA) where: Base-Base interactions energy: -401.437 where: short stacking energy: -162.008 Base-Backbone interact. energy: -0.391 local terms energy: -204.515454 where: bonds (distance) C4'-P energy: -48.049 bonds (distance) P-C4' energy: -58.082 flat angles C4'-P-C4' energy: -38.232 flat angles P-C4'-P energy: -24.993 tors. eta vs tors. theta energy: -35.160 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -1069.950195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.950195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.150195 (E_RNA) where: Base-Base interactions energy: -641.577 where: short stacking energy: -256.289 Base-Backbone interact. energy: 0.007 local terms energy: -291.580570 where: bonds (distance) C4'-P energy: -53.951 bonds (distance) P-C4' energy: -60.145 flat angles C4'-P-C4' energy: -62.658 flat angles P-C4'-P energy: -41.666 tors. eta vs tors. theta energy: -73.161 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: 7 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -1027.969340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.969340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.169340 (E_RNA) where: Base-Base interactions energy: -586.587 where: short stacking energy: -260.192 Base-Backbone interact. energy: -0.142 local terms energy: -304.439885 where: bonds (distance) C4'-P energy: -61.597 bonds (distance) P-C4' energy: -57.772 flat angles C4'-P-C4' energy: -56.120 flat angles P-C4'-P energy: -44.761 tors. eta vs tors. theta energy: -84.190 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -1042.869570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.869570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.669570 (E_RNA) where: Base-Base interactions energy: -645.099 where: short stacking energy: -255.636 Base-Backbone interact. energy: -2.263 local terms energy: -262.307915 where: bonds (distance) C4'-P energy: -43.416 bonds (distance) P-C4' energy: -53.994 flat angles C4'-P-C4' energy: -55.706 flat angles P-C4'-P energy: -39.499 tors. eta vs tors. theta energy: -69.693 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: 4, replica: 6 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -1007.128797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.128797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.128797 (E_RNA) where: Base-Base interactions energy: -581.377 where: short stacking energy: -257.582 Base-Backbone interact. energy: -1.152 local terms energy: -289.599341 where: bonds (distance) C4'-P energy: -51.979 bonds (distance) P-C4' energy: -56.088 flat angles C4'-P-C4' energy: -54.458 flat angles P-C4'-P energy: -42.267 tors. eta vs tors. theta energy: -84.807 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: 5, replica: 9 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -954.132963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.132963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.132963 (E_RNA) where: Base-Base interactions energy: -544.565 where: short stacking energy: -233.331 Base-Backbone interact. energy: -0.216 local terms energy: -274.352253 where: bonds (distance) C4'-P energy: -54.215 bonds (distance) P-C4' energy: -54.247 flat angles C4'-P-C4' energy: -62.612 flat angles P-C4'-P energy: -40.159 tors. eta vs tors. theta energy: -63.118 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: 10 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -873.251599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.251599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.251599 (E_RNA) where: Base-Base interactions energy: -466.190 where: short stacking energy: -210.775 Base-Backbone interact. energy: 1.366 local terms energy: -273.428464 where: bonds (distance) C4'-P energy: -55.148 bonds (distance) P-C4' energy: -49.297 flat angles C4'-P-C4' energy: -57.431 flat angles P-C4'-P energy: -42.555 tors. eta vs tors. theta energy: -68.998 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: 3 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -879.181615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.181615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.981615 (E_RNA) where: Base-Base interactions energy: -488.109 where: short stacking energy: -224.465 Base-Backbone interact. energy: -0.855 local terms energy: -257.017721 where: bonds (distance) C4'-P energy: -46.663 bonds (distance) P-C4' energy: -53.099 flat angles C4'-P-C4' energy: -55.044 flat angles P-C4'-P energy: -36.778 tors. eta vs tors. theta energy: -65.434 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: 8, replica: 8 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -831.010372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.010372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.610372 (E_RNA) where: Base-Base interactions energy: -458.320 where: short stacking energy: -207.924 Base-Backbone interact. energy: -1.518 local terms energy: -239.773203 where: bonds (distance) C4'-P energy: -39.063 bonds (distance) P-C4' energy: -47.226 flat angles C4'-P-C4' energy: -58.899 flat angles P-C4'-P energy: -37.249 tors. eta vs tors. theta energy: -57.337 Dist. restrs. and SS energy: -131.400 (S_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: 298 Temperature: 1.300000 Total energy: -767.269512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.269512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.469512 (E_RNA) where: Base-Base interactions energy: -406.453 where: short stacking energy: -158.258 Base-Backbone interact. energy: -1.366 local terms energy: -222.651099 where: bonds (distance) C4'-P energy: -33.493 bonds (distance) P-C4' energy: -48.047 flat angles C4'-P-C4' energy: -62.066 flat angles P-C4'-P energy: -37.849 tors. eta vs tors. theta energy: -41.195 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: 10, replica: 5 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -730.449998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.449998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.449998 (E_RNA) where: Base-Base interactions energy: -395.063 where: short stacking energy: -157.685 Base-Backbone interact. energy: 2.152 local terms energy: -202.539060 where: bonds (distance) C4'-P energy: -54.449 bonds (distance) P-C4' energy: -45.570 flat angles C4'-P-C4' energy: -40.040 flat angles P-C4'-P energy: -31.835 tors. eta vs tors. theta energy: -30.644 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: 1, replica: 4 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -1086.892766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.892766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.692766 (E_RNA) where: Base-Base interactions energy: -652.280 where: short stacking energy: -268.247 Base-Backbone interact. energy: -0.759 local terms energy: -300.653540 where: bonds (distance) C4'-P energy: -61.590 bonds (distance) P-C4' energy: -60.107 flat angles C4'-P-C4' energy: -55.960 flat angles P-C4'-P energy: -47.335 tors. eta vs tors. theta energy: -75.661 Dist. restrs. and SS energy: -133.200 (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: 1 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -1049.289137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.289137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.489137 (E_RNA) where: Base-Base interactions energy: -631.420 where: short stacking energy: -270.236 Base-Backbone interact. energy: -1.727 local terms energy: -279.342382 where: bonds (distance) C4'-P energy: -50.465 bonds (distance) P-C4' energy: -51.876 flat angles C4'-P-C4' energy: -67.925 flat angles P-C4'-P energy: -31.371 tors. eta vs tors. theta energy: -77.705 Dist. restrs. and SS energy: -136.800 (S_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: 299 Temperature: 1.000000 Total energy: -1011.861030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.861030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.861030 (E_RNA) where: Base-Base interactions energy: -584.964 where: short stacking energy: -246.821 Base-Backbone interact. energy: -1.247 local terms energy: -290.649254 where: bonds (distance) C4'-P energy: -51.859 bonds (distance) P-C4' energy: -54.891 flat angles C4'-P-C4' energy: -61.834 flat angles P-C4'-P energy: -43.697 tors. eta vs tors. theta energy: -78.368 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: 299 Temperature: 1.050000 Total energy: -959.057041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.057041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.057041 (E_RNA) where: Base-Base interactions energy: -572.391 where: short stacking energy: -245.251 Base-Backbone interact. energy: 1.830 local terms energy: -253.495624 where: bonds (distance) C4'-P energy: -53.378 bonds (distance) P-C4' energy: -55.198 flat angles C4'-P-C4' energy: -53.868 flat angles P-C4'-P energy: -19.366 tors. eta vs tors. theta energy: -71.686 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: 6 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -957.943065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.943065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.143065 (E_RNA) where: Base-Base interactions energy: -558.345 where: short stacking energy: -243.844 Base-Backbone interact. energy: 0.396 local terms energy: -263.194078 where: bonds (distance) C4'-P energy: -44.848 bonds (distance) P-C4' energy: -47.839 flat angles C4'-P-C4' energy: -53.886 flat angles P-C4'-P energy: -34.149 tors. eta vs tors. theta energy: -82.472 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: 6, replica: 10 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -861.471383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.471383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.271383 (E_RNA) where: Base-Base interactions energy: -459.575 where: short stacking energy: -198.784 Base-Backbone interact. energy: -1.256 local terms energy: -267.440134 where: bonds (distance) C4'-P energy: -56.360 bonds (distance) P-C4' energy: -51.912 flat angles C4'-P-C4' energy: -63.749 flat angles P-C4'-P energy: -36.785 tors. eta vs tors. theta energy: -58.635 Dist. restrs. and SS energy: -133.200 (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: 299 Temperature: 1.200000 Total energy: -875.242772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.242772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.442772 (E_RNA) where: Base-Base interactions energy: -488.874 where: short stacking energy: -203.345 Base-Backbone interact. energy: -1.384 local terms energy: -248.184617 where: bonds (distance) C4'-P energy: -45.158 bonds (distance) P-C4' energy: -52.789 flat angles C4'-P-C4' energy: -55.940 flat angles P-C4'-P energy: -35.650 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: 8 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -777.281082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.281082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.281082 (E_RNA) where: Base-Base interactions energy: -415.185 where: short stacking energy: -178.221 Base-Backbone interact. energy: -1.302 local terms energy: -225.794030 where: bonds (distance) C4'-P energy: -48.667 bonds (distance) P-C4' energy: -54.861 flat angles C4'-P-C4' energy: -39.119 flat angles P-C4'-P energy: -34.670 tors. eta vs tors. theta energy: -48.477 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: 9, replica: 2 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -763.252140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.252140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.252140 (E_RNA) where: Base-Base interactions energy: -416.688 where: short stacking energy: -176.884 Base-Backbone interact. energy: -1.169 local terms energy: -210.395116 where: bonds (distance) C4'-P energy: -41.753 bonds (distance) P-C4' energy: -47.632 flat angles C4'-P-C4' energy: -51.259 flat angles P-C4'-P energy: -26.795 tors. eta vs tors. theta energy: -42.955 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: 10, replica: 5 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -771.300774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.300774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.100774 (E_RNA) where: Base-Base interactions energy: -418.662 where: short stacking energy: -179.806 Base-Backbone interact. energy: 0.494 local terms energy: -219.932981 where: bonds (distance) C4'-P energy: -40.442 bonds (distance) P-C4' energy: -50.153 flat angles C4'-P-C4' energy: -46.209 flat angles P-C4'-P energy: -29.049 tors. eta vs tors. theta energy: -54.080 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: 1, replica: 4 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -1094.831749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.831749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.631749 (E_RNA) where: Base-Base interactions energy: -660.655 where: short stacking energy: -258.873 Base-Backbone interact. energy: -2.413 local terms energy: -298.563547 where: bonds (distance) C4'-P energy: -55.350 bonds (distance) P-C4' energy: -63.203 flat angles C4'-P-C4' energy: -59.320 flat angles P-C4'-P energy: -45.301 tors. eta vs tors. theta energy: -75.390 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: 2, replica: 1 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -1048.413861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.413861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.613861 (E_RNA) where: Base-Base interactions energy: -617.788 where: short stacking energy: -258.302 Base-Backbone interact. energy: -1.451 local terms energy: -292.374841 where: bonds (distance) C4'-P energy: -55.956 bonds (distance) P-C4' energy: -58.431 flat angles C4'-P-C4' energy: -65.533 flat angles P-C4'-P energy: -42.288 tors. eta vs tors. theta energy: -70.166 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: 3, replica: 7 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -1018.946089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.946089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.946089 (E_RNA) where: Base-Base interactions energy: -603.199 where: short stacking energy: -240.619 Base-Backbone interact. energy: -0.466 local terms energy: -280.280946 where: bonds (distance) C4'-P energy: -52.229 bonds (distance) P-C4' energy: -58.556 flat angles C4'-P-C4' energy: -56.324 flat angles P-C4'-P energy: -34.275 tors. eta vs tors. theta energy: -78.897 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: 4, replica: 9 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -976.206743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.206743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.406743 (E_RNA) where: Base-Base interactions energy: -556.426 where: short stacking energy: -233.595 Base-Backbone interact. energy: -0.185 local terms energy: -282.796546 where: bonds (distance) C4'-P energy: -62.865 bonds (distance) P-C4' energy: -59.314 flat angles C4'-P-C4' energy: -60.491 flat angles P-C4'-P energy: -33.048 tors. eta vs tors. theta energy: -67.078 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: 6 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -941.206852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.206852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.006852 (E_RNA) where: Base-Base interactions energy: -540.289 where: short stacking energy: -239.523 Base-Backbone interact. energy: -0.141 local terms energy: -267.576446 where: bonds (distance) C4'-P energy: -55.185 bonds (distance) P-C4' energy: -50.642 flat angles C4'-P-C4' energy: -57.196 flat angles P-C4'-P energy: -36.694 tors. eta vs tors. theta energy: -67.860 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: 6, replica: 10 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -866.769573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.769573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.969573 (E_RNA) where: Base-Base interactions energy: -477.002 where: short stacking energy: -206.247 Base-Backbone interact. energy: -1.799 local terms energy: -251.168291 where: bonds (distance) C4'-P energy: -46.790 bonds (distance) P-C4' energy: -48.493 flat angles C4'-P-C4' energy: -56.638 flat angles P-C4'-P energy: -44.587 tors. eta vs tors. theta energy: -54.659 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -906.599517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.599517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.399517 (E_RNA) where: Base-Base interactions energy: -514.314 where: short stacking energy: -218.909 Base-Backbone interact. energy: -1.965 local terms energy: -257.120653 where: bonds (distance) C4'-P energy: -53.550 bonds (distance) P-C4' energy: -52.451 flat angles C4'-P-C4' energy: -53.691 flat angles P-C4'-P energy: -36.356 tors. eta vs tors. theta energy: -61.074 Dist. restrs. and SS energy: -133.200 (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: -793.716623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.716623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.916623 (E_RNA) where: Base-Base interactions energy: -433.514 where: short stacking energy: -194.459 Base-Backbone interact. energy: -0.590 local terms energy: -222.812347 where: bonds (distance) C4'-P energy: -51.573 bonds (distance) P-C4' energy: -37.475 flat angles C4'-P-C4' energy: -53.389 flat angles P-C4'-P energy: -32.628 tors. eta vs tors. theta energy: -47.748 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: 9, replica: 2 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -767.742930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.742930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.742930 (E_RNA) where: Base-Base interactions energy: -424.323 where: short stacking energy: -193.078 Base-Backbone interact. energy: 1.223 local terms energy: -209.642650 where: bonds (distance) C4'-P energy: -43.182 bonds (distance) P-C4' energy: -43.124 flat angles C4'-P-C4' energy: -49.086 flat angles P-C4'-P energy: -32.443 tors. eta vs tors. theta energy: -41.808 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -763.655657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.655657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.055657 (E_RNA) where: Base-Base interactions energy: -428.327 where: short stacking energy: -170.417 Base-Backbone interact. energy: -0.497 local terms energy: -205.231886 where: bonds (distance) C4'-P energy: -40.536 bonds (distance) P-C4' energy: -47.739 flat angles C4'-P-C4' energy: -45.092 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -48.579 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -1098.594641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.594641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.594641 (E_RNA) where: Base-Base interactions energy: -673.741 where: short stacking energy: -259.894 Base-Backbone interact. energy: -0.262 local terms energy: -289.592098 where: bonds (distance) C4'-P energy: -55.940 bonds (distance) P-C4' energy: -63.628 flat angles C4'-P-C4' energy: -56.430 flat angles P-C4'-P energy: -40.474 tors. eta vs tors. theta energy: -73.120 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -1078.535626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.535626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.535626 (E_RNA) where: Base-Base interactions energy: -660.574 where: short stacking energy: -249.820 Base-Backbone interact. energy: -0.989 local terms energy: -281.973049 where: bonds (distance) C4'-P energy: -48.954 bonds (distance) P-C4' energy: -62.185 flat angles C4'-P-C4' energy: -59.114 flat angles P-C4'-P energy: -38.949 tors. eta vs tors. theta energy: -72.771 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: 7 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -1015.988547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.988547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.388547 (E_RNA) where: Base-Base interactions energy: -609.809 where: short stacking energy: -262.855 Base-Backbone interact. energy: -0.719 local terms energy: -275.860083 where: bonds (distance) C4'-P energy: -47.368 bonds (distance) P-C4' energy: -48.752 flat angles C4'-P-C4' energy: -66.346 flat angles P-C4'-P energy: -34.242 tors. eta vs tors. theta energy: -79.151 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -967.421952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.421952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.621952 (E_RNA) where: Base-Base interactions energy: -551.477 where: short stacking energy: -235.437 Base-Backbone interact. energy: -1.550 local terms energy: -277.595165 where: bonds (distance) C4'-P energy: -49.310 bonds (distance) P-C4' energy: -54.037 flat angles C4'-P-C4' energy: -55.681 flat angles P-C4'-P energy: -44.621 tors. eta vs tors. theta energy: -73.947 Dist. restrs. and SS energy: -136.800 (S_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: 301 Temperature: 1.100000 Total energy: -926.283878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.283878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.083878 (E_RNA) where: Base-Base interactions energy: -530.220 where: short stacking energy: -218.384 Base-Backbone interact. energy: 1.650 local terms energy: -273.513520 where: bonds (distance) C4'-P energy: -51.797 bonds (distance) P-C4' energy: -62.989 flat angles C4'-P-C4' energy: -60.020 flat angles P-C4'-P energy: -37.178 tors. eta vs tors. theta energy: -61.529 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: 3 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -915.597671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.597671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.597671 (E_RNA) where: Base-Base interactions energy: -524.941 where: short stacking energy: -236.281 Base-Backbone interact. energy: -0.667 local terms energy: -254.989851 where: bonds (distance) C4'-P energy: -44.980 bonds (distance) P-C4' energy: -51.580 flat angles C4'-P-C4' energy: -55.093 flat angles P-C4'-P energy: -31.095 tors. eta vs tors. theta energy: -72.242 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: 7, replica: 10 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -842.732841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.732841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.732841 (E_RNA) where: Base-Base interactions energy: -452.468 where: short stacking energy: -199.683 Base-Backbone interact. energy: 0.358 local terms energy: -255.622983 where: bonds (distance) C4'-P energy: -55.644 bonds (distance) P-C4' energy: -52.777 flat angles C4'-P-C4' energy: -46.330 flat angles P-C4'-P energy: -44.267 tors. eta vs tors. theta energy: -56.605 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: 8, replica: 8 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -781.433740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.433740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.033740 (E_RNA) where: Base-Base interactions energy: -438.396 where: short stacking energy: -183.568 Base-Backbone interact. energy: -0.761 local terms energy: -210.876637 where: bonds (distance) C4'-P energy: -45.283 bonds (distance) P-C4' energy: -42.054 flat angles C4'-P-C4' energy: -49.013 flat angles P-C4'-P energy: -27.610 tors. eta vs tors. theta energy: -46.916 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: 9, replica: 2 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -790.920302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.920302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.720302 (E_RNA) where: Base-Base interactions energy: -433.867 where: short stacking energy: -199.795 Base-Backbone interact. energy: 0.838 local terms energy: -224.691365 where: bonds (distance) C4'-P energy: -46.265 bonds (distance) P-C4' energy: -37.018 flat angles C4'-P-C4' energy: -59.558 flat angles P-C4'-P energy: -34.050 tors. eta vs tors. theta energy: -47.801 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -760.480496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.480496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.480496 (E_RNA) where: Base-Base interactions energy: -399.829 where: short stacking energy: -167.691 Base-Backbone interact. energy: -0.796 local terms energy: -224.855069 where: bonds (distance) C4'-P energy: -45.149 bonds (distance) P-C4' energy: -49.783 flat angles C4'-P-C4' energy: -51.215 flat angles P-C4'-P energy: -28.739 tors. eta vs tors. theta energy: -49.969 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -1077.952268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.952268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.952268 (E_RNA) where: Base-Base interactions energy: -662.461 where: short stacking energy: -258.694 Base-Backbone interact. energy: 1.074 local terms energy: -281.565433 where: bonds (distance) C4'-P energy: -56.987 bonds (distance) P-C4' energy: -53.129 flat angles C4'-P-C4' energy: -60.572 flat angles P-C4'-P energy: -35.116 tors. eta vs tors. theta energy: -75.761 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -1071.400551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.400551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.400551 (E_RNA) where: Base-Base interactions energy: -663.126 where: short stacking energy: -265.491 Base-Backbone interact. energy: -0.142 local terms energy: -273.132595 where: bonds (distance) C4'-P energy: -53.383 bonds (distance) P-C4' energy: -48.945 flat angles C4'-P-C4' energy: -61.614 flat angles P-C4'-P energy: -39.043 tors. eta vs tors. theta energy: -70.147 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: 3, replica: 7 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -1026.313614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.313614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.513614 (E_RNA) where: Base-Base interactions energy: -606.090 where: short stacking energy: -254.126 Base-Backbone interact. energy: -1.009 local terms energy: -282.414588 where: bonds (distance) C4'-P energy: -49.081 bonds (distance) P-C4' energy: -51.070 flat angles C4'-P-C4' energy: -61.865 flat angles P-C4'-P energy: -40.752 tors. eta vs tors. theta energy: -79.646 Dist. restrs. and SS energy: -136.800 (S_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: 302 Temperature: 1.050000 Total energy: -967.036462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.036462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.836462 (E_RNA) where: Base-Base interactions energy: -560.828 where: short stacking energy: -263.119 Base-Backbone interact. energy: -2.060 local terms energy: -270.947884 where: bonds (distance) C4'-P energy: -43.306 bonds (distance) P-C4' energy: -54.031 flat angles C4'-P-C4' energy: -57.190 flat angles P-C4'-P energy: -43.085 tors. eta vs tors. theta energy: -73.337 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: 5, replica: 6 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -906.846839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.846839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.446839 (E_RNA) where: Base-Base interactions energy: -537.580 where: short stacking energy: -232.002 Base-Backbone interact. energy: 0.307 local terms energy: -238.173571 where: bonds (distance) C4'-P energy: -47.983 bonds (distance) P-C4' energy: -39.179 flat angles C4'-P-C4' energy: -55.329 flat angles P-C4'-P energy: -34.702 tors. eta vs tors. theta energy: -60.980 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: 6, replica: 3 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -874.026998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.026998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.026998 (E_RNA) where: Base-Base interactions energy: -488.308 where: short stacking energy: -218.842 Base-Backbone interact. energy: 0.988 local terms energy: -251.706916 where: bonds (distance) C4'-P energy: -47.228 bonds (distance) P-C4' energy: -58.849 flat angles C4'-P-C4' energy: -48.513 flat angles P-C4'-P energy: -35.555 tors. eta vs tors. theta energy: -61.561 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: 10 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -858.098324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.098324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.698324 (E_RNA) where: Base-Base interactions energy: -482.928 where: short stacking energy: -218.476 Base-Backbone interact. energy: -0.481 local terms energy: -243.289565 where: bonds (distance) C4'-P energy: -35.583 bonds (distance) P-C4' energy: -56.873 flat angles C4'-P-C4' energy: -53.415 flat angles P-C4'-P energy: -33.724 tors. eta vs tors. theta energy: -63.695 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: 8, replica: 8 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -768.066554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.066554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.466554 (E_RNA) where: Base-Base interactions energy: -423.631 where: short stacking energy: -178.604 Base-Backbone interact. energy: -1.704 local terms energy: -213.131367 where: bonds (distance) C4'-P energy: -42.354 bonds (distance) P-C4' energy: -47.181 flat angles C4'-P-C4' energy: -52.043 flat angles P-C4'-P energy: -22.335 tors. eta vs tors. theta energy: -49.219 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: 9, replica: 2 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -772.741605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.741605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.341605 (E_RNA) where: Base-Base interactions energy: -415.068 where: short stacking energy: -179.008 Base-Backbone interact. energy: -1.949 local terms energy: -224.324755 where: bonds (distance) C4'-P energy: -53.967 bonds (distance) P-C4' energy: -44.539 flat angles C4'-P-C4' energy: -48.301 flat angles P-C4'-P energy: -29.581 tors. eta vs tors. theta energy: -47.936 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -771.622084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.622084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.222084 (E_RNA) where: Base-Base interactions energy: -431.119 where: short stacking energy: -186.273 Base-Backbone interact. energy: -0.225 local terms energy: -208.877769 where: bonds (distance) C4'-P energy: -37.552 bonds (distance) P-C4' energy: -34.989 flat angles C4'-P-C4' energy: -57.946 flat angles P-C4'-P energy: -36.816 tors. eta vs tors. theta energy: -41.576 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: 4 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -1076.744862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.744862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.944862 (E_RNA) where: Base-Base interactions energy: -631.850 where: short stacking energy: -242.876 Base-Backbone interact. energy: -2.325 local terms energy: -305.769265 where: bonds (distance) C4'-P energy: -61.024 bonds (distance) P-C4' energy: -62.554 flat angles C4'-P-C4' energy: -58.371 flat angles P-C4'-P energy: -44.139 tors. eta vs tors. theta energy: -79.682 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -1053.005549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.005549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.205549 (E_RNA) where: Base-Base interactions energy: -647.861 where: short stacking energy: -258.405 Base-Backbone interact. energy: -0.309 local terms energy: -268.036104 where: bonds (distance) C4'-P energy: -44.276 bonds (distance) P-C4' energy: -56.253 flat angles C4'-P-C4' energy: -59.445 flat angles P-C4'-P energy: -35.517 tors. eta vs tors. theta energy: -72.545 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: 3, replica: 7 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -1024.872425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.872425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.872425 (E_RNA) where: Base-Base interactions energy: -591.795 where: short stacking energy: -238.957 Base-Backbone interact. energy: 0.346 local terms energy: -298.422907 where: bonds (distance) C4'-P energy: -55.038 bonds (distance) P-C4' energy: -52.033 flat angles C4'-P-C4' energy: -69.657 flat angles P-C4'-P energy: -41.970 tors. eta vs tors. theta energy: -79.726 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: 4, replica: 6 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -975.565656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.565656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.165656 (E_RNA) where: Base-Base interactions energy: -559.897 where: short stacking energy: -235.762 Base-Backbone interact. energy: -0.690 local terms energy: -283.578172 where: bonds (distance) C4'-P energy: -44.802 bonds (distance) P-C4' energy: -53.215 flat angles C4'-P-C4' energy: -68.909 flat angles P-C4'-P energy: -44.013 tors. eta vs tors. theta energy: -72.639 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: 5, replica: 9 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -945.217838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.217838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.017838 (E_RNA) where: Base-Base interactions energy: -530.138 where: short stacking energy: -219.680 Base-Backbone interact. energy: 2.870 local terms energy: -284.750424 where: bonds (distance) C4'-P energy: -47.890 bonds (distance) P-C4' energy: -60.629 flat angles C4'-P-C4' energy: -61.281 flat angles P-C4'-P energy: -43.371 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: 6, replica: 3 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -873.893845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.893845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.493845 (E_RNA) where: Base-Base interactions energy: -493.133 where: short stacking energy: -226.602 Base-Backbone interact. energy: -1.578 local terms energy: -247.782935 where: bonds (distance) C4'-P energy: -51.318 bonds (distance) P-C4' energy: -46.110 flat angles C4'-P-C4' energy: -55.199 flat angles P-C4'-P energy: -31.299 tors. eta vs tors. theta energy: -63.856 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -861.394642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.394642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.394642 (E_RNA) where: Base-Base interactions energy: -460.925 where: short stacking energy: -184.343 Base-Backbone interact. energy: -2.413 local terms energy: -263.056658 where: bonds (distance) C4'-P energy: -52.289 bonds (distance) P-C4' energy: -54.213 flat angles C4'-P-C4' energy: -60.978 flat angles P-C4'-P energy: -40.136 tors. eta vs tors. theta energy: -55.441 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: 8, replica: 2 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -813.900489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.900489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.900489 (E_RNA) where: Base-Base interactions energy: -434.383 where: short stacking energy: -187.072 Base-Backbone interact. energy: -0.373 local terms energy: -244.144962 where: bonds (distance) C4'-P energy: -46.972 bonds (distance) P-C4' energy: -49.445 flat angles C4'-P-C4' energy: -63.071 flat angles P-C4'-P energy: -40.303 tors. eta vs tors. theta energy: -44.354 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: 9, replica: 8 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -760.406514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.406514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.406514 (E_RNA) where: Base-Base interactions energy: -410.973 where: short stacking energy: -178.449 Base-Backbone interact. energy: -0.751 local terms energy: -213.682844 where: bonds (distance) C4'-P energy: -46.600 bonds (distance) P-C4' energy: -45.933 flat angles C4'-P-C4' energy: -46.775 flat angles P-C4'-P energy: -30.711 tors. eta vs tors. theta energy: -43.664 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: 10, replica: 5 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -731.382966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.382966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.782966 (E_RNA) where: Base-Base interactions energy: -383.055 where: short stacking energy: -161.216 Base-Backbone interact. energy: -0.601 local terms energy: -218.126007 where: bonds (distance) C4'-P energy: -40.658 bonds (distance) P-C4' energy: -50.067 flat angles C4'-P-C4' energy: -44.878 flat angles P-C4'-P energy: -36.085 tors. eta vs tors. theta energy: -46.438 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -1105.535286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.535286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.735286 (E_RNA) where: Base-Base interactions energy: -662.314 where: short stacking energy: -273.870 Base-Backbone interact. energy: -0.966 local terms energy: -305.454788 where: bonds (distance) C4'-P energy: -59.357 bonds (distance) P-C4' energy: -61.296 flat angles C4'-P-C4' energy: -62.846 flat angles P-C4'-P energy: -42.756 tors. eta vs tors. theta energy: -79.200 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: 2, replica: 1 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -1065.118356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.118356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.118356 (E_RNA) where: Base-Base interactions energy: -649.938 where: short stacking energy: -258.850 Base-Backbone interact. energy: -0.069 local terms energy: -280.111281 where: bonds (distance) C4'-P energy: -53.591 bonds (distance) P-C4' energy: -56.499 flat angles C4'-P-C4' energy: -57.920 flat angles P-C4'-P energy: -38.113 tors. eta vs tors. theta energy: -73.989 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: 3, replica: 7 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -1039.482640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.482640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.082640 (E_RNA) where: Base-Base interactions energy: -614.883 where: short stacking energy: -247.540 Base-Backbone interact. energy: -1.392 local terms energy: -291.807721 where: bonds (distance) C4'-P energy: -56.807 bonds (distance) P-C4' energy: -61.510 flat angles C4'-P-C4' energy: -60.313 flat angles P-C4'-P energy: -40.796 tors. eta vs tors. theta energy: -72.382 Dist. restrs. and SS energy: -131.400 (S_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: 304 Temperature: 1.050000 Total energy: -1002.819235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.819235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.619235 (E_RNA) where: Base-Base interactions energy: -586.861 where: short stacking energy: -249.410 Base-Backbone interact. energy: -0.636 local terms energy: -282.122069 where: bonds (distance) C4'-P energy: -47.249 bonds (distance) P-C4' energy: -58.262 flat angles C4'-P-C4' energy: -67.612 flat angles P-C4'-P energy: -32.589 tors. eta vs tors. theta energy: -76.409 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: 9 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -922.397043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.397043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.397043 (E_RNA) where: Base-Base interactions energy: -517.938 where: short stacking energy: -229.019 Base-Backbone interact. energy: -1.554 local terms energy: -267.905072 where: bonds (distance) C4'-P energy: -55.618 bonds (distance) P-C4' energy: -49.601 flat angles C4'-P-C4' energy: -57.301 flat angles P-C4'-P energy: -37.720 tors. eta vs tors. theta energy: -67.665 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: 304 Temperature: 1.150000 Total energy: -856.703490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.703490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.703490 (E_RNA) where: Base-Base interactions energy: -483.372 where: short stacking energy: -197.106 Base-Backbone interact. energy: -0.648 local terms energy: -237.684370 where: bonds (distance) C4'-P energy: -53.287 bonds (distance) P-C4' energy: -46.494 flat angles C4'-P-C4' energy: -53.579 flat angles P-C4'-P energy: -36.430 tors. eta vs tors. theta energy: -47.894 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: 10 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -845.823860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.823860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.623860 (E_RNA) where: Base-Base interactions energy: -457.878 where: short stacking energy: -202.643 Base-Backbone interact. energy: -0.581 local terms energy: -254.165022 where: bonds (distance) C4'-P energy: -49.619 bonds (distance) P-C4' energy: -52.402 flat angles C4'-P-C4' energy: -53.123 flat angles P-C4'-P energy: -39.810 tors. eta vs tors. theta energy: -59.211 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: 8, replica: 2 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -814.173807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.173807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.373807 (E_RNA) where: Base-Base interactions energy: -445.948 where: short stacking energy: -196.926 Base-Backbone interact. energy: -0.781 local terms energy: -239.644982 where: bonds (distance) C4'-P energy: -40.468 bonds (distance) P-C4' energy: -51.412 flat angles C4'-P-C4' energy: -47.914 flat angles P-C4'-P energy: -33.945 tors. eta vs tors. theta energy: -65.906 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: 304 Temperature: 1.300000 Total energy: -765.087773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.087773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.887773 (E_RNA) where: Base-Base interactions energy: -413.649 where: short stacking energy: -184.101 Base-Backbone interact. energy: 1.506 local terms energy: -219.745259 where: bonds (distance) C4'-P energy: -50.261 bonds (distance) P-C4' energy: -49.579 flat angles C4'-P-C4' energy: -43.866 flat angles P-C4'-P energy: -33.495 tors. eta vs tors. theta energy: -42.545 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: 10, replica: 5 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -741.504523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.504523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.304523 (E_RNA) where: Base-Base interactions energy: -423.341 where: short stacking energy: -161.870 Base-Backbone interact. energy: 1.257 local terms energy: -186.219757 where: bonds (distance) C4'-P energy: -38.201 bonds (distance) P-C4' energy: -40.373 flat angles C4'-P-C4' energy: -37.211 flat angles P-C4'-P energy: -31.072 tors. eta vs tors. theta energy: -39.362 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: 1, replica: 4 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -1092.905232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.905232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.105232 (E_RNA) where: Base-Base interactions energy: -675.241 where: short stacking energy: -269.570 Base-Backbone interact. energy: -1.299 local terms energy: -279.564959 where: bonds (distance) C4'-P energy: -62.140 bonds (distance) P-C4' energy: -58.846 flat angles C4'-P-C4' energy: -53.814 flat angles P-C4'-P energy: -32.961 tors. eta vs tors. theta energy: -71.805 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -1090.628416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.628416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.828416 (E_RNA) where: Base-Base interactions energy: -653.276 where: short stacking energy: -257.928 Base-Backbone interact. energy: -2.844 local terms energy: -297.709168 where: bonds (distance) C4'-P energy: -55.074 bonds (distance) P-C4' energy: -51.213 flat angles C4'-P-C4' energy: -61.139 flat angles P-C4'-P energy: -44.493 tors. eta vs tors. theta energy: -85.791 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -1023.762618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.762618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.162618 (E_RNA) where: Base-Base interactions energy: -620.630 where: short stacking energy: -269.737 Base-Backbone interact. energy: -0.503 local terms energy: -273.029715 where: bonds (distance) C4'-P energy: -41.708 bonds (distance) P-C4' energy: -46.972 flat angles C4'-P-C4' energy: -63.208 flat angles P-C4'-P energy: -40.265 tors. eta vs tors. theta energy: -80.876 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: 4, replica: 6 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -987.288139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.288139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.088139 (E_RNA) where: Base-Base interactions energy: -573.232 where: short stacking energy: -249.468 Base-Backbone interact. energy: 0.704 local terms energy: -281.559566 where: bonds (distance) C4'-P energy: -53.792 bonds (distance) P-C4' energy: -58.734 flat angles C4'-P-C4' energy: -54.404 flat angles P-C4'-P energy: -38.527 tors. eta vs tors. theta energy: -76.101 Dist. restrs. and SS energy: -133.200 (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: 305 Temperature: 1.100000 Total energy: -907.127390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.127390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.327390 (E_RNA) where: Base-Base interactions energy: -523.480 where: short stacking energy: -229.236 Base-Backbone interact. energy: -0.858 local terms energy: -245.990241 where: bonds (distance) C4'-P energy: -46.932 bonds (distance) P-C4' energy: -50.562 flat angles C4'-P-C4' energy: -52.410 flat angles P-C4'-P energy: -34.195 tors. eta vs tors. theta energy: -61.891 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: 6, replica: 10 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -880.151915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.151915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.351915 (E_RNA) where: Base-Base interactions energy: -499.534 where: short stacking energy: -224.560 Base-Backbone interact. energy: -0.644 local terms energy: -243.173580 where: bonds (distance) C4'-P energy: -39.221 bonds (distance) P-C4' energy: -54.051 flat angles C4'-P-C4' energy: -53.969 flat angles P-C4'-P energy: -35.467 tors. eta vs tors. theta energy: -60.466 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -853.704452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.704452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.704452 (E_RNA) where: Base-Base interactions energy: -466.728 where: short stacking energy: -209.621 Base-Backbone interact. energy: -0.040 local terms energy: -251.936258 where: bonds (distance) C4'-P energy: -52.498 bonds (distance) P-C4' energy: -50.286 flat angles C4'-P-C4' energy: -56.652 flat angles P-C4'-P energy: -30.231 tors. eta vs tors. theta energy: -62.269 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: 8, replica: 2 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -828.654515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.654515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.454515 (E_RNA) where: Base-Base interactions energy: -437.391 where: short stacking energy: -200.422 Base-Backbone interact. energy: -0.022 local terms energy: -258.041767 where: bonds (distance) C4'-P energy: -49.049 bonds (distance) P-C4' energy: -59.099 flat angles C4'-P-C4' energy: -57.324 flat angles P-C4'-P energy: -36.569 tors. eta vs tors. theta energy: -56.000 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. 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: -769.443526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.443526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.243526 (E_RNA) where: Base-Base interactions energy: -409.982 where: short stacking energy: -162.707 Base-Backbone interact. energy: -1.112 local terms energy: -225.148862 where: bonds (distance) C4'-P energy: -55.147 bonds (distance) P-C4' energy: -40.188 flat angles C4'-P-C4' energy: -47.221 flat angles P-C4'-P energy: -34.933 tors. eta vs tors. theta energy: -47.660 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: 10, replica: 5 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -741.360007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.360007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.760007 (E_RNA) where: Base-Base interactions energy: -406.465 where: short stacking energy: -175.513 Base-Backbone interact. energy: -1.693 local terms energy: -203.602490 where: bonds (distance) C4'-P energy: -46.606 bonds (distance) P-C4' energy: -35.780 flat angles C4'-P-C4' energy: -50.206 flat angles P-C4'-P energy: -24.833 tors. eta vs tors. theta energy: -46.179 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -1102.500442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.500442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.500442 (E_RNA) where: Base-Base interactions energy: -654.608 where: short stacking energy: -263.478 Base-Backbone interact. energy: 4.428 local terms energy: -317.320158 where: bonds (distance) C4'-P energy: -59.050 bonds (distance) P-C4' energy: -64.502 flat angles C4'-P-C4' energy: -69.028 flat angles P-C4'-P energy: -42.624 tors. eta vs tors. theta energy: -82.116 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: 2, replica: 4 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -1067.243215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.243215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.243215 (E_RNA) where: Base-Base interactions energy: -642.771 where: short stacking energy: -245.731 Base-Backbone interact. energy: -2.042 local terms energy: -287.429758 where: bonds (distance) C4'-P energy: -55.279 bonds (distance) P-C4' energy: -56.964 flat angles C4'-P-C4' energy: -63.071 flat angles P-C4'-P energy: -36.705 tors. eta vs tors. theta energy: -75.410 Dist. restrs. and SS energy: -135.000 (S_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: 306 Temperature: 1.000000 Total energy: -1000.329627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.329627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.329627 (E_RNA) where: Base-Base interactions energy: -585.183 where: short stacking energy: -255.802 Base-Backbone interact. energy: -0.878 local terms energy: -279.268526 where: bonds (distance) C4'-P energy: -47.242 bonds (distance) P-C4' energy: -59.382 flat angles C4'-P-C4' energy: -61.748 flat angles P-C4'-P energy: -40.730 tors. eta vs tors. theta energy: -70.167 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: 4, replica: 7 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -996.464599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.464599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.064599 (E_RNA) where: Base-Base interactions energy: -575.482 where: short stacking energy: -239.129 Base-Backbone interact. energy: -0.686 local terms energy: -288.896440 where: bonds (distance) C4'-P energy: -55.785 bonds (distance) P-C4' energy: -58.806 flat angles C4'-P-C4' energy: -62.748 flat angles P-C4'-P energy: -36.237 tors. eta vs tors. theta energy: -75.320 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: 9 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -909.423105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.423105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.023105 (E_RNA) where: Base-Base interactions energy: -525.522 where: short stacking energy: -211.084 Base-Backbone interact. energy: -1.632 local terms energy: -250.868550 where: bonds (distance) C4'-P energy: -46.026 bonds (distance) P-C4' energy: -54.213 flat angles C4'-P-C4' energy: -54.544 flat angles P-C4'-P energy: -41.407 tors. eta vs tors. theta energy: -54.679 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -866.514100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.514100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.714100 (E_RNA) where: Base-Base interactions energy: -480.717 where: short stacking energy: -203.859 Base-Backbone interact. energy: 0.786 local terms energy: -249.783214 where: bonds (distance) C4'-P energy: -50.870 bonds (distance) P-C4' energy: -46.604 flat angles C4'-P-C4' energy: -52.875 flat angles P-C4'-P energy: -38.132 tors. eta vs tors. theta energy: -61.301 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: 7, replica: 3 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -849.262315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.262315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.262316 (E_RNA) where: Base-Base interactions energy: -466.598 where: short stacking energy: -196.681 Base-Backbone interact. energy: 3.454 local terms energy: -251.118267 where: bonds (distance) C4'-P energy: -42.810 bonds (distance) P-C4' energy: -56.683 flat angles C4'-P-C4' energy: -59.256 flat angles P-C4'-P energy: -35.234 tors. eta vs tors. theta energy: -57.135 Dist. restrs. and SS energy: -135.000 (S_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: 306 Temperature: 1.250000 Total energy: -787.811465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.811465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.211465 (E_RNA) where: Base-Base interactions energy: -420.993 where: short stacking energy: -184.726 Base-Backbone interact. energy: -0.862 local terms energy: -236.356970 where: bonds (distance) C4'-P energy: -37.713 bonds (distance) P-C4' energy: -55.412 flat angles C4'-P-C4' energy: -51.208 flat angles P-C4'-P energy: -40.296 tors. eta vs tors. theta energy: -51.729 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. 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: -759.884620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.884620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.084620 (E_RNA) where: Base-Base interactions energy: -399.341 where: short stacking energy: -179.610 Base-Backbone interact. energy: 1.126 local terms energy: -233.869246 where: bonds (distance) C4'-P energy: -50.962 bonds (distance) P-C4' energy: -52.701 flat angles C4'-P-C4' energy: -49.185 flat angles P-C4'-P energy: -31.785 tors. eta vs tors. theta energy: -49.236 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: 5 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -742.698808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.698808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.498808 (E_RNA) where: Base-Base interactions energy: -397.756 where: short stacking energy: -170.448 Base-Backbone interact. energy: -2.055 local terms energy: -209.687916 where: bonds (distance) C4'-P energy: -48.411 bonds (distance) P-C4' energy: -31.914 flat angles C4'-P-C4' energy: -52.446 flat angles P-C4'-P energy: -27.778 tors. eta vs tors. theta energy: -49.139 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -1089.066462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.066462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.266462 (E_RNA) where: Base-Base interactions energy: -650.822 where: short stacking energy: -249.533 Base-Backbone interact. energy: -1.488 local terms energy: -299.957079 where: bonds (distance) C4'-P energy: -54.762 bonds (distance) P-C4' energy: -61.959 flat angles C4'-P-C4' energy: -60.095 flat angles P-C4'-P energy: -48.937 tors. eta vs tors. theta energy: -74.205 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: 2, replica: 4 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -1079.150149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.150149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.950149 (E_RNA) where: Base-Base interactions energy: -665.210 where: short stacking energy: -254.905 Base-Backbone interact. energy: 0.496 local terms energy: -281.235455 where: bonds (distance) C4'-P energy: -55.153 bonds (distance) P-C4' energy: -52.640 flat angles C4'-P-C4' energy: -54.796 flat angles P-C4'-P energy: -46.204 tors. eta vs tors. theta energy: -72.442 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: 3, replica: 6 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -1014.873745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.873745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.673745 (E_RNA) where: Base-Base interactions energy: -596.026 where: short stacking energy: -251.803 Base-Backbone interact. energy: -1.361 local terms energy: -284.286719 where: bonds (distance) C4'-P energy: -63.766 bonds (distance) P-C4' energy: -51.745 flat angles C4'-P-C4' energy: -64.053 flat angles P-C4'-P energy: -35.197 tors. eta vs tors. theta energy: -69.526 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: 4, replica: 7 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -1012.403922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.403922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.403922 (E_RNA) where: Base-Base interactions energy: -581.666 where: short stacking energy: -235.771 Base-Backbone interact. energy: -0.825 local terms energy: -294.912929 where: bonds (distance) C4'-P energy: -55.640 bonds (distance) P-C4' energy: -58.430 flat angles C4'-P-C4' energy: -66.201 flat angles P-C4'-P energy: -36.065 tors. eta vs tors. theta energy: -78.577 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: 5, replica: 9 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -880.977947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.977947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.977947 (E_RNA) where: Base-Base interactions energy: -503.267 where: short stacking energy: -215.566 Base-Backbone interact. energy: -0.516 local terms energy: -242.194903 where: bonds (distance) C4'-P energy: -54.241 bonds (distance) P-C4' energy: -51.379 flat angles C4'-P-C4' energy: -45.411 flat angles P-C4'-P energy: -36.995 tors. eta vs tors. theta energy: -54.168 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: 6, replica: 10 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -851.356941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.356941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.556941 (E_RNA) where: Base-Base interactions energy: -485.132 where: short stacking energy: -202.800 Base-Backbone interact. energy: -0.609 local terms energy: -237.816646 where: bonds (distance) C4'-P energy: -44.984 bonds (distance) P-C4' energy: -54.180 flat angles C4'-P-C4' energy: -48.916 flat angles P-C4'-P energy: -30.827 tors. eta vs tors. theta energy: -58.909 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: 307 Temperature: 1.200000 Total energy: -844.049351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.049351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.049351 (E_RNA) where: Base-Base interactions energy: -480.759 where: short stacking energy: -198.821 Base-Backbone interact. energy: 1.434 local terms energy: -229.724268 where: bonds (distance) C4'-P energy: -44.573 bonds (distance) P-C4' energy: -50.044 flat angles C4'-P-C4' energy: -51.394 flat angles P-C4'-P energy: -31.978 tors. eta vs tors. theta energy: -51.735 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: 8, replica: 2 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -771.477411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.477411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.677411 (E_RNA) where: Base-Base interactions energy: -413.590 where: short stacking energy: -168.792 Base-Backbone interact. energy: 1.221 local terms energy: -222.308293 where: bonds (distance) C4'-P energy: -48.022 bonds (distance) P-C4' energy: -47.360 flat angles C4'-P-C4' energy: -49.223 flat angles P-C4'-P energy: -36.903 tors. eta vs tors. theta energy: -40.800 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: 9, replica: 8 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -749.913188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.913188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.713188 (E_RNA) where: Base-Base interactions energy: -403.583 where: short stacking energy: -170.116 Base-Backbone interact. energy: 0.084 local terms energy: -213.214396 where: bonds (distance) C4'-P energy: -45.304 bonds (distance) P-C4' energy: -52.503 flat angles C4'-P-C4' energy: -44.875 flat angles P-C4'-P energy: -30.676 tors. eta vs tors. theta energy: -39.856 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -737.517476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.517476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.317476 (E_RNA) where: Base-Base interactions energy: -395.882 where: short stacking energy: -162.737 Base-Backbone interact. energy: 0.537 local terms energy: -208.972564 where: bonds (distance) C4'-P energy: -43.669 bonds (distance) P-C4' energy: -49.240 flat angles C4'-P-C4' energy: -47.596 flat angles P-C4'-P energy: -28.070 tors. eta vs tors. theta energy: -40.397 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: 1, replica: 4 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -1078.927682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.927682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.927682 (E_RNA) where: Base-Base interactions energy: -663.824 where: short stacking energy: -254.223 Base-Backbone interact. energy: -3.327 local terms energy: -276.777298 where: bonds (distance) C4'-P energy: -54.426 bonds (distance) P-C4' energy: -55.671 flat angles C4'-P-C4' energy: -58.997 flat angles P-C4'-P energy: -35.613 tors. eta vs tors. theta energy: -72.070 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: 2, replica: 1 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -1072.816395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.816395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.616395 (E_RNA) where: Base-Base interactions energy: -647.200 where: short stacking energy: -252.931 Base-Backbone interact. energy: -0.807 local terms energy: -291.608953 where: bonds (distance) C4'-P energy: -56.550 bonds (distance) P-C4' energy: -53.199 flat angles C4'-P-C4' energy: -62.510 flat angles P-C4'-P energy: -48.625 tors. eta vs tors. theta energy: -70.725 Dist. restrs. and SS energy: -133.200 (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: 308 Temperature: 1.000000 Total energy: -1022.953358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.953358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.153358 (E_RNA) where: Base-Base interactions energy: -607.825 where: short stacking energy: -254.679 Base-Backbone interact. energy: -1.856 local terms energy: -276.473091 where: bonds (distance) C4'-P energy: -46.300 bonds (distance) P-C4' energy: -55.321 flat angles C4'-P-C4' energy: -52.237 flat angles P-C4'-P energy: -45.603 tors. eta vs tors. theta energy: -77.012 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -1020.701605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.701605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.901605 (E_RNA) where: Base-Base interactions energy: -608.355 where: short stacking energy: -269.711 Base-Backbone interact. energy: -1.807 local terms energy: -273.739615 where: bonds (distance) C4'-P energy: -53.507 bonds (distance) P-C4' energy: -42.679 flat angles C4'-P-C4' energy: -56.705 flat angles P-C4'-P energy: -40.632 tors. eta vs tors. theta energy: -80.218 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: 10 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -869.170564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.170564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.970564 (E_RNA) where: Base-Base interactions energy: -476.606 where: short stacking energy: -217.010 Base-Backbone interact. energy: -2.013 local terms energy: -257.351813 where: bonds (distance) C4'-P energy: -42.251 bonds (distance) P-C4' energy: -43.977 flat angles C4'-P-C4' energy: -66.390 flat angles P-C4'-P energy: -37.077 tors. eta vs tors. theta energy: -67.656 Dist. restrs. and SS energy: -133.200 (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: 308 Temperature: 1.150000 Total energy: -855.380980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.380980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.180980 (E_RNA) where: Base-Base interactions energy: -479.771 where: short stacking energy: -206.378 Base-Backbone interact. energy: -0.401 local terms energy: -242.008393 where: bonds (distance) C4'-P energy: -47.184 bonds (distance) P-C4' energy: -51.807 flat angles C4'-P-C4' energy: -50.256 flat angles P-C4'-P energy: -35.903 tors. eta vs tors. theta energy: -56.858 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: 7, replica: 3 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -836.318277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.318277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.918277 (E_RNA) where: Base-Base interactions energy: -465.307 where: short stacking energy: -195.671 Base-Backbone interact. energy: 3.360 local terms energy: -242.971658 where: bonds (distance) C4'-P energy: -54.066 bonds (distance) P-C4' energy: -54.867 flat angles C4'-P-C4' energy: -46.898 flat angles P-C4'-P energy: -32.821 tors. eta vs tors. theta energy: -54.319 Dist. restrs. and SS energy: -131.400 (S_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: 308 Temperature: 1.250000 Total energy: -803.923846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.923846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.523846 (E_RNA) where: Base-Base interactions energy: -454.963 where: short stacking energy: -198.912 Base-Backbone interact. energy: -0.420 local terms energy: -217.140174 where: bonds (distance) C4'-P energy: -50.291 bonds (distance) P-C4' energy: -43.481 flat angles C4'-P-C4' energy: -47.114 flat angles P-C4'-P energy: -30.982 tors. eta vs tors. theta energy: -45.271 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -737.484437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.484437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.084437 (E_RNA) where: Base-Base interactions energy: -418.608 where: short stacking energy: -161.450 Base-Backbone interact. energy: -0.575 local terms energy: -186.901306 where: bonds (distance) C4'-P energy: -35.095 bonds (distance) P-C4' energy: -48.762 flat angles C4'-P-C4' energy: -40.476 flat angles P-C4'-P energy: -27.119 tors. eta vs tors. theta energy: -35.450 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -736.130149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.130149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.730149 (E_RNA) where: Base-Base interactions energy: -379.696 where: short stacking energy: -151.061 Base-Backbone interact. energy: -0.467 local terms energy: -224.567023 where: bonds (distance) C4'-P energy: -49.515 bonds (distance) P-C4' energy: -52.235 flat angles C4'-P-C4' energy: -49.719 flat angles P-C4'-P energy: -31.519 tors. eta vs tors. theta energy: -41.578 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -1090.237669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.237669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.437669 (E_RNA) where: Base-Base interactions energy: -663.142 where: short stacking energy: -259.450 Base-Backbone interact. energy: 2.601 local terms energy: -292.896841 where: bonds (distance) C4'-P energy: -54.416 bonds (distance) P-C4' energy: -62.719 flat angles C4'-P-C4' energy: -56.141 flat angles P-C4'-P energy: -41.263 tors. eta vs tors. theta energy: -78.358 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: 7 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -1051.210640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.210640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.410640 (E_RNA) where: Base-Base interactions energy: -618.728 where: short stacking energy: -269.653 Base-Backbone interact. energy: -1.368 local terms energy: -294.314824 where: bonds (distance) C4'-P energy: -50.723 bonds (distance) P-C4' energy: -54.575 flat angles C4'-P-C4' energy: -67.663 flat angles P-C4'-P energy: -44.204 tors. eta vs tors. theta energy: -77.150 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: 3, replica: 1 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -1047.380142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.380142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.180142 (E_RNA) where: Base-Base interactions energy: -639.490 where: short stacking energy: -260.766 Base-Backbone interact. energy: -0.626 local terms energy: -274.064190 where: bonds (distance) C4'-P energy: -51.155 bonds (distance) P-C4' energy: -54.140 flat angles C4'-P-C4' energy: -56.707 flat angles P-C4'-P energy: -30.491 tors. eta vs tors. theta energy: -81.571 Dist. restrs. and SS energy: -133.200 (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: 309 Temperature: 1.050000 Total energy: -1015.957264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.957264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.157264 (E_RNA) where: Base-Base interactions energy: -599.427 where: short stacking energy: -246.962 Base-Backbone interact. energy: -0.744 local terms energy: -278.985812 where: bonds (distance) C4'-P energy: -59.901 bonds (distance) P-C4' energy: -52.308 flat angles C4'-P-C4' energy: -57.149 flat angles P-C4'-P energy: -39.543 tors. eta vs tors. theta energy: -70.086 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: 5, replica: 10 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -886.975883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.975883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.175883 (E_RNA) where: Base-Base interactions energy: -476.990 where: short stacking energy: -212.950 Base-Backbone interact. energy: -1.274 local terms energy: -271.911582 where: bonds (distance) C4'-P energy: -54.917 bonds (distance) P-C4' energy: -57.526 flat angles C4'-P-C4' energy: -59.568 flat angles P-C4'-P energy: -37.619 tors. eta vs tors. theta energy: -62.281 Dist. restrs. and SS energy: -136.800 (S_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: -844.735590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.735590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.735590 (E_RNA) where: Base-Base interactions energy: -467.693 where: short stacking energy: -177.615 Base-Backbone interact. energy: 2.386 local terms energy: -244.428528 where: bonds (distance) C4'-P energy: -55.719 bonds (distance) P-C4' energy: -48.534 flat angles C4'-P-C4' energy: -51.843 flat angles P-C4'-P energy: -28.052 tors. eta vs tors. theta energy: -60.282 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: 7, replica: 3 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -825.955689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.955689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.755689 (E_RNA) where: Base-Base interactions energy: -446.915 where: short stacking energy: -204.190 Base-Backbone interact. energy: -1.823 local terms energy: -244.018172 where: bonds (distance) C4'-P energy: -56.463 bonds (distance) P-C4' energy: -50.672 flat angles C4'-P-C4' energy: -50.128 flat angles P-C4'-P energy: -27.207 tors. eta vs tors. theta energy: -59.548 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: 2 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -810.617163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.617163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.417163 (E_RNA) where: Base-Base interactions energy: -451.406 where: short stacking energy: -188.777 Base-Backbone interact. energy: 1.052 local terms energy: -227.063489 where: bonds (distance) C4'-P energy: -54.177 bonds (distance) P-C4' energy: -41.943 flat angles C4'-P-C4' energy: -49.761 flat angles P-C4'-P energy: -35.231 tors. eta vs tors. theta energy: -45.952 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -735.642894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.642894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.042894 (E_RNA) where: Base-Base interactions energy: -404.114 where: short stacking energy: -176.080 Base-Backbone interact. energy: 2.519 local terms energy: -204.448368 where: bonds (distance) C4'-P energy: -43.675 bonds (distance) P-C4' energy: -39.030 flat angles C4'-P-C4' energy: -48.514 flat angles P-C4'-P energy: -24.395 tors. eta vs tors. theta energy: -48.833 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -751.901711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.901711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.501711 (E_RNA) where: Base-Base interactions energy: -398.629 where: short stacking energy: -161.954 Base-Backbone interact. energy: -1.283 local terms energy: -220.589402 where: bonds (distance) C4'-P energy: -39.894 bonds (distance) P-C4' energy: -48.704 flat angles C4'-P-C4' energy: -51.020 flat angles P-C4'-P energy: -40.669 tors. eta vs tors. theta energy: -40.303 Dist. restrs. and SS energy: -131.400 (S_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: 310 Temperature: 0.900000 Total energy: -1060.902715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.902715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.102715 (E_RNA) where: Base-Base interactions energy: -613.625 where: short stacking energy: -267.501 Base-Backbone interact. energy: -2.301 local terms energy: -308.177236 where: bonds (distance) C4'-P energy: -54.398 bonds (distance) P-C4' energy: -60.204 flat angles C4'-P-C4' energy: -62.409 flat angles P-C4'-P energy: -50.820 tors. eta vs tors. theta energy: -80.346 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: 2, replica: 4 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -1073.996421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.996421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.396421 (E_RNA) where: Base-Base interactions energy: -663.663 where: short stacking energy: -260.952 Base-Backbone interact. energy: -1.485 local terms energy: -279.248393 where: bonds (distance) C4'-P energy: -47.463 bonds (distance) P-C4' energy: -52.834 flat angles C4'-P-C4' energy: -56.212 flat angles P-C4'-P energy: -47.583 tors. eta vs tors. theta energy: -75.156 Dist. restrs. and SS energy: -129.600 (S_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: 310 Temperature: 1.000000 Total energy: -1041.705663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.705663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.905663 (E_RNA) where: Base-Base interactions energy: -620.821 where: short stacking energy: -253.771 Base-Backbone interact. energy: -0.384 local terms energy: -283.700962 where: bonds (distance) C4'-P energy: -49.133 bonds (distance) P-C4' energy: -55.763 flat angles C4'-P-C4' energy: -57.993 flat angles P-C4'-P energy: -48.941 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: 4, replica: 6 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -983.196250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.196250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.196250 (E_RNA) where: Base-Base interactions energy: -588.605 where: short stacking energy: -250.887 Base-Backbone interact. energy: -1.065 local terms energy: -258.525826 where: bonds (distance) C4'-P energy: -44.941 bonds (distance) P-C4' energy: -54.485 flat angles C4'-P-C4' energy: -49.129 flat angles P-C4'-P energy: -31.946 tors. eta vs tors. theta energy: -78.026 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: 5, replica: 10 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -877.199468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.199468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.999468 (E_RNA) where: Base-Base interactions energy: -472.801 where: short stacking energy: -217.313 Base-Backbone interact. energy: -2.178 local terms energy: -269.019830 where: bonds (distance) C4'-P energy: -54.753 bonds (distance) P-C4' energy: -57.023 flat angles C4'-P-C4' energy: -61.484 flat angles P-C4'-P energy: -31.524 tors. eta vs tors. theta energy: -64.236 Dist. restrs. and SS energy: -133.200 (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: 310 Temperature: 1.150000 Total energy: -836.387141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.387141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.587141 (E_RNA) where: Base-Base interactions energy: -461.061 where: short stacking energy: -193.613 Base-Backbone interact. energy: -0.961 local terms energy: -237.565030 where: bonds (distance) C4'-P energy: -35.467 bonds (distance) P-C4' energy: -57.419 flat angles C4'-P-C4' energy: -56.160 flat angles P-C4'-P energy: -31.471 tors. eta vs tors. theta energy: -57.047 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -853.550276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.550276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.350276 (E_RNA) where: Base-Base interactions energy: -464.015 where: short stacking energy: -214.118 Base-Backbone interact. energy: 1.187 local terms energy: -257.521763 where: bonds (distance) C4'-P energy: -53.363 bonds (distance) P-C4' energy: -51.000 flat angles C4'-P-C4' energy: -54.461 flat angles P-C4'-P energy: -36.994 tors. eta vs tors. theta energy: -61.704 Dist. restrs. and SS energy: -133.200 (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: 310 Temperature: 1.250000 Total energy: -786.882916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.882916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.282916 (E_RNA) where: Base-Base interactions energy: -424.572 where: short stacking energy: -182.495 Base-Backbone interact. energy: 0.991 local terms energy: -233.701785 where: bonds (distance) C4'-P energy: -37.397 bonds (distance) P-C4' energy: -55.205 flat angles C4'-P-C4' energy: -50.599 flat angles P-C4'-P energy: -35.762 tors. eta vs tors. theta energy: -54.738 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: 9, replica: 8 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -776.557319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.557319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.757319 (E_RNA) where: Base-Base interactions energy: -411.541 where: short stacking energy: -168.778 Base-Backbone interact. energy: -0.416 local terms energy: -227.800512 where: bonds (distance) C4'-P energy: -46.591 bonds (distance) P-C4' energy: -49.618 flat angles C4'-P-C4' energy: -51.575 flat angles P-C4'-P energy: -35.218 tors. eta vs tors. theta energy: -44.798 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: 10, replica: 5 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -736.478139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.478139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.278139 (E_RNA) where: Base-Base interactions energy: -379.836 where: short stacking energy: -156.946 Base-Backbone interact. energy: 1.139 local terms energy: -224.581295 where: bonds (distance) C4'-P energy: -44.649 bonds (distance) P-C4' energy: -55.141 flat angles C4'-P-C4' energy: -45.243 flat angles P-C4'-P energy: -39.639 tors. eta vs tors. theta energy: -39.909 Dist. restrs. and SS energy: -133.200 (S_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: 311 Temperature: 0.900000 Total energy: -1095.764570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.764570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.764570 (E_RNA) where: Base-Base interactions energy: -652.500 where: short stacking energy: -288.892 Base-Backbone interact. energy: -0.153 local terms energy: -308.111025 where: bonds (distance) C4'-P energy: -55.473 bonds (distance) P-C4' energy: -55.371 flat angles C4'-P-C4' energy: -68.216 flat angles P-C4'-P energy: -44.525 tors. eta vs tors. theta energy: -84.527 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: 2, replica: 4 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -1064.237868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.237868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.237868 (E_RNA) where: Base-Base interactions energy: -646.588 where: short stacking energy: -260.211 Base-Backbone interact. energy: -3.122 local terms energy: -279.528325 where: bonds (distance) C4'-P energy: -53.326 bonds (distance) P-C4' energy: -50.589 flat angles C4'-P-C4' energy: -58.890 flat angles P-C4'-P energy: -40.786 tors. eta vs tors. theta energy: -75.936 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: 3, replica: 1 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -1037.076759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.076759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.676759 (E_RNA) where: Base-Base interactions energy: -611.694 where: short stacking energy: -237.628 Base-Backbone interact. energy: -1.719 local terms energy: -292.263939 where: bonds (distance) C4'-P energy: -58.628 bonds (distance) P-C4' energy: -54.455 flat angles C4'-P-C4' energy: -60.351 flat angles P-C4'-P energy: -44.049 tors. eta vs tors. theta energy: -74.781 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: 4, replica: 6 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -995.615955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.615955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.415955 (E_RNA) where: Base-Base interactions energy: -589.819 where: short stacking energy: -256.646 Base-Backbone interact. energy: -0.453 local terms energy: -272.144208 where: bonds (distance) C4'-P energy: -47.158 bonds (distance) P-C4' energy: -46.318 flat angles C4'-P-C4' energy: -64.070 flat angles P-C4'-P energy: -41.294 tors. eta vs tors. theta energy: -73.304 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: 5, replica: 10 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -891.318630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.318630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.518630 (E_RNA) where: Base-Base interactions energy: -496.821 where: short stacking energy: -224.563 Base-Backbone interact. energy: -0.996 local terms energy: -265.701910 where: bonds (distance) C4'-P energy: -47.770 bonds (distance) P-C4' energy: -55.733 flat angles C4'-P-C4' energy: -54.992 flat angles P-C4'-P energy: -39.333 tors. eta vs tors. theta energy: -67.874 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: 9 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -878.876279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.876279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.876279 (E_RNA) where: Base-Base interactions energy: -484.010 where: short stacking energy: -203.684 Base-Backbone interact. energy: 2.559 local terms energy: -262.424981 where: bonds (distance) C4'-P energy: -47.659 bonds (distance) P-C4' energy: -52.434 flat angles C4'-P-C4' energy: -55.777 flat angles P-C4'-P energy: -43.693 tors. eta vs tors. theta energy: -62.861 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: 7, replica: 2 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -833.866307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.866307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.066307 (E_RNA) where: Base-Base interactions energy: -448.427 where: short stacking energy: -195.349 Base-Backbone interact. energy: -1.441 local terms energy: -247.198968 where: bonds (distance) C4'-P energy: -53.126 bonds (distance) P-C4' energy: -51.751 flat angles C4'-P-C4' energy: -55.788 flat angles P-C4'-P energy: -34.186 tors. eta vs tors. theta energy: -52.348 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: 8, replica: 8 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -775.271667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.271667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.871667 (E_RNA) where: Base-Base interactions energy: -432.522 where: short stacking energy: -197.727 Base-Backbone interact. energy: 2.443 local terms energy: -213.793196 where: bonds (distance) C4'-P energy: -36.594 bonds (distance) P-C4' energy: -43.397 flat angles C4'-P-C4' energy: -45.165 flat angles P-C4'-P energy: -35.681 tors. eta vs tors. theta energy: -52.956 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: 9, replica: 3 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -780.783497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.783497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.983497 (E_RNA) where: Base-Base interactions energy: -416.719 where: short stacking energy: -168.794 Base-Backbone interact. energy: -0.846 local terms energy: -235.418754 where: bonds (distance) C4'-P energy: -53.404 bonds (distance) P-C4' energy: -49.567 flat angles C4'-P-C4' energy: -53.990 flat angles P-C4'-P energy: -34.882 tors. eta vs tors. theta energy: -43.576 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: 5 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -740.091013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.091013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.891013 (E_RNA) where: Base-Base interactions energy: -391.995 where: short stacking energy: -160.980 Base-Backbone interact. energy: -0.822 local terms energy: -214.074260 where: bonds (distance) C4'-P energy: -37.254 bonds (distance) P-C4' energy: -53.261 flat angles C4'-P-C4' energy: -42.323 flat angles P-C4'-P energy: -41.103 tors. eta vs tors. theta energy: -40.133 Dist. restrs. and SS energy: -133.200 (S_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: 312 Temperature: 0.900000 Total energy: -1090.154329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.154329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.154329 (E_RNA) where: Base-Base interactions energy: -640.725 where: short stacking energy: -276.279 Base-Backbone interact. energy: -0.053 local terms energy: -314.376027 where: bonds (distance) C4'-P energy: -56.355 bonds (distance) P-C4' energy: -55.107 flat angles C4'-P-C4' energy: -64.198 flat angles P-C4'-P energy: -47.839 tors. eta vs tors. theta energy: -90.878 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: 2, replica: 4 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -1054.796715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.796715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.996715 (E_RNA) where: Base-Base interactions energy: -638.403 where: short stacking energy: -246.612 Base-Backbone interact. energy: -1.013 local terms energy: -278.580733 where: bonds (distance) C4'-P energy: -58.323 bonds (distance) P-C4' energy: -53.445 flat angles C4'-P-C4' energy: -54.615 flat angles P-C4'-P energy: -39.765 tors. eta vs tors. theta energy: -72.434 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: 3, replica: 1 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -1036.065033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.065033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.465033 (E_RNA) where: Base-Base interactions energy: -638.747 where: short stacking energy: -260.109 Base-Backbone interact. energy: 0.492 local terms energy: -268.210329 where: bonds (distance) C4'-P energy: -48.528 bonds (distance) P-C4' energy: -47.599 flat angles C4'-P-C4' energy: -62.948 flat angles P-C4'-P energy: -34.772 tors. eta vs tors. theta energy: -74.363 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: 4, replica: 6 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -985.051808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.051808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.051808 (E_RNA) where: Base-Base interactions energy: -569.779 where: short stacking energy: -249.888 Base-Backbone interact. energy: -1.349 local terms energy: -278.923603 where: bonds (distance) C4'-P energy: -52.222 bonds (distance) P-C4' energy: -54.926 flat angles C4'-P-C4' energy: -57.546 flat angles P-C4'-P energy: -39.693 tors. eta vs tors. theta energy: -74.538 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -925.182616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.182616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.382616 (E_RNA) where: Base-Base interactions energy: -524.967 where: short stacking energy: -246.759 Base-Backbone interact. energy: -0.578 local terms energy: -262.838053 where: bonds (distance) C4'-P energy: -46.866 bonds (distance) P-C4' energy: -52.418 flat angles C4'-P-C4' energy: -62.369 flat angles P-C4'-P energy: -36.282 tors. eta vs tors. theta energy: -64.904 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: 6, replica: 10 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -877.389034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.389034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.589034 (E_RNA) where: Base-Base interactions energy: -480.539 where: short stacking energy: -223.046 Base-Backbone interact. energy: -1.708 local terms energy: -258.342042 where: bonds (distance) C4'-P energy: -56.480 bonds (distance) P-C4' energy: -57.284 flat angles C4'-P-C4' energy: -57.816 flat angles P-C4'-P energy: -27.019 tors. eta vs tors. theta energy: -59.744 Dist. restrs. and SS energy: -136.800 (S_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: 312 Temperature: 1.200000 Total energy: -833.587283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.587283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.187283 (E_RNA) where: Base-Base interactions energy: -456.572 where: short stacking energy: -207.885 Base-Backbone interact. energy: 0.916 local terms energy: -246.531192 where: bonds (distance) C4'-P energy: -57.539 bonds (distance) P-C4' energy: -38.899 flat angles C4'-P-C4' energy: -50.308 flat angles P-C4'-P energy: -34.166 tors. eta vs tors. theta energy: -65.619 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: 312 Temperature: 1.250000 Total energy: -792.027588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.027588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.227588 (E_RNA) where: Base-Base interactions energy: -415.009 where: short stacking energy: -176.003 Base-Backbone interact. energy: -0.581 local terms energy: -239.637492 where: bonds (distance) C4'-P energy: -49.692 bonds (distance) P-C4' energy: -45.451 flat angles C4'-P-C4' energy: -55.775 flat angles P-C4'-P energy: -44.697 tors. eta vs tors. theta energy: -44.022 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -770.163682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.163682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.363682 (E_RNA) where: Base-Base interactions energy: -407.806 where: short stacking energy: -169.863 Base-Backbone interact. energy: 1.211 local terms energy: -226.769231 where: bonds (distance) C4'-P energy: -41.257 bonds (distance) P-C4' energy: -45.983 flat angles C4'-P-C4' energy: -49.424 flat angles P-C4'-P energy: -36.527 tors. eta vs tors. theta energy: -53.578 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: 5 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -740.292948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.292948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.092948 (E_RNA) where: Base-Base interactions energy: -403.371 where: short stacking energy: -165.669 Base-Backbone interact. energy: 0.112 local terms energy: -212.833622 where: bonds (distance) C4'-P energy: -41.400 bonds (distance) P-C4' energy: -51.959 flat angles C4'-P-C4' energy: -52.888 flat angles P-C4'-P energy: -20.743 tors. eta vs tors. theta energy: -45.843 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: 7 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -1060.609015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.609015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.809015 (E_RNA) where: Base-Base interactions energy: -637.847 where: short stacking energy: -265.790 Base-Backbone interact. energy: -0.162 local terms energy: -285.800312 where: bonds (distance) C4'-P energy: -56.667 bonds (distance) P-C4' energy: -52.856 flat angles C4'-P-C4' energy: -59.978 flat angles P-C4'-P energy: -42.021 tors. eta vs tors. theta energy: -74.279 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -1065.779631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.779631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.779631 (E_RNA) where: Base-Base interactions energy: -646.716 where: short stacking energy: -276.362 Base-Backbone interact. energy: 1.667 local terms energy: -285.731023 where: bonds (distance) C4'-P energy: -55.461 bonds (distance) P-C4' energy: -49.800 flat angles C4'-P-C4' energy: -64.158 flat angles P-C4'-P energy: -37.379 tors. eta vs tors. theta energy: -78.932 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: 3, replica: 4 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -1054.685628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.685628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.485628 (E_RNA) where: Base-Base interactions energy: -651.335 where: short stacking energy: -253.290 Base-Backbone interact. energy: -0.423 local terms energy: -269.727888 where: bonds (distance) C4'-P energy: -49.965 bonds (distance) P-C4' energy: -63.970 flat angles C4'-P-C4' energy: -53.691 flat angles P-C4'-P energy: -31.758 tors. eta vs tors. theta energy: -70.343 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: 4, replica: 6 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -985.919535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.919535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.919535 (E_RNA) where: Base-Base interactions energy: -598.488 where: short stacking energy: -261.416 Base-Backbone interact. energy: 0.945 local terms energy: -253.376690 where: bonds (distance) C4'-P energy: -27.623 bonds (distance) P-C4' energy: -51.627 flat angles C4'-P-C4' energy: -59.236 flat angles P-C4'-P energy: -37.613 tors. eta vs tors. theta energy: -77.279 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: 5, replica: 9 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -917.675036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.675036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.475036 (E_RNA) where: Base-Base interactions energy: -514.536 where: short stacking energy: -232.947 Base-Backbone interact. energy: -0.674 local terms energy: -269.264448 where: bonds (distance) C4'-P energy: -41.473 bonds (distance) P-C4' energy: -60.122 flat angles C4'-P-C4' energy: -58.503 flat angles P-C4'-P energy: -36.083 tors. eta vs tors. theta energy: -73.084 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: 6, replica: 10 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -887.655689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.655689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.455689 (E_RNA) where: Base-Base interactions energy: -488.815 where: short stacking energy: -222.316 Base-Backbone interact. energy: -1.491 local terms energy: -264.149730 where: bonds (distance) C4'-P energy: -51.370 bonds (distance) P-C4' energy: -46.697 flat angles C4'-P-C4' energy: -55.068 flat angles P-C4'-P energy: -44.572 tors. eta vs tors. theta energy: -66.442 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: 7, replica: 2 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -859.488936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.488936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.288936 (E_RNA) where: Base-Base interactions energy: -470.018 where: short stacking energy: -198.758 Base-Backbone interact. energy: -1.735 local terms energy: -254.536116 where: bonds (distance) C4'-P energy: -50.549 bonds (distance) P-C4' energy: -48.607 flat angles C4'-P-C4' energy: -58.714 flat angles P-C4'-P energy: -38.269 tors. eta vs tors. theta energy: -58.397 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: 3 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -791.259009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.259009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.259009 (E_RNA) where: Base-Base interactions energy: -434.168 where: short stacking energy: -176.833 Base-Backbone interact. energy: -1.539 local terms energy: -220.551813 where: bonds (distance) C4'-P energy: -48.540 bonds (distance) P-C4' energy: -40.923 flat angles C4'-P-C4' energy: -44.662 flat angles P-C4'-P energy: -37.104 tors. eta vs tors. theta energy: -49.323 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: 313 Temperature: 1.300000 Total energy: -760.385056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.385056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.385056 (E_RNA) where: Base-Base interactions energy: -402.673 where: short stacking energy: -179.744 Base-Backbone interact. energy: -0.981 local terms energy: -221.730609 where: bonds (distance) C4'-P energy: -51.844 bonds (distance) P-C4' energy: -51.819 flat angles C4'-P-C4' energy: -42.946 flat angles P-C4'-P energy: -27.184 tors. eta vs tors. theta energy: -47.937 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: 10, replica: 5 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -753.294040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.294040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.894040 (E_RNA) where: Base-Base interactions energy: -418.375 where: short stacking energy: -182.266 Base-Backbone interact. energy: -1.827 local terms energy: -201.692195 where: bonds (distance) C4'-P energy: -39.037 bonds (distance) P-C4' energy: -40.449 flat angles C4'-P-C4' energy: -51.547 flat angles P-C4'-P energy: -26.199 tors. eta vs tors. theta energy: -44.460 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: 1 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -1098.779908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.779908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.779908 (E_RNA) where: Base-Base interactions energy: -670.507 where: short stacking energy: -272.470 Base-Backbone interact. energy: -0.866 local terms energy: -292.407600 where: bonds (distance) C4'-P energy: -57.465 bonds (distance) P-C4' energy: -56.753 flat angles C4'-P-C4' energy: -63.216 flat angles P-C4'-P energy: -45.903 tors. eta vs tors. theta energy: -69.071 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: 2, replica: 7 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -1038.619732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.619732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.819732 (E_RNA) where: Base-Base interactions energy: -613.660 where: short stacking energy: -248.305 Base-Backbone interact. energy: -0.207 local terms energy: -287.952604 where: bonds (distance) C4'-P energy: -56.436 bonds (distance) P-C4' energy: -59.970 flat angles C4'-P-C4' energy: -65.629 flat angles P-C4'-P energy: -38.060 tors. eta vs tors. theta energy: -67.857 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: 4 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -1053.531627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.531627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.731627 (E_RNA) where: Base-Base interactions energy: -630.991 where: short stacking energy: -237.972 Base-Backbone interact. energy: -0.604 local terms energy: -285.136369 where: bonds (distance) C4'-P energy: -57.185 bonds (distance) P-C4' energy: -58.761 flat angles C4'-P-C4' energy: -58.027 flat angles P-C4'-P energy: -37.736 tors. eta vs tors. theta energy: -73.427 Dist. restrs. and SS energy: -136.800 (S_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: 314 Temperature: 1.050000 Total energy: -990.388199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.388199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.988199 (E_RNA) where: Base-Base interactions energy: -582.729 where: short stacking energy: -251.016 Base-Backbone interact. energy: 0.266 local terms energy: -276.525583 where: bonds (distance) C4'-P energy: -41.141 bonds (distance) P-C4' energy: -62.130 flat angles C4'-P-C4' energy: -63.125 flat angles P-C4'-P energy: -39.056 tors. eta vs tors. theta energy: -71.073 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: 5, replica: 9 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -912.941205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.941205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.141205 (E_RNA) where: Base-Base interactions energy: -506.976 where: short stacking energy: -207.340 Base-Backbone interact. energy: -0.544 local terms energy: -268.621033 where: bonds (distance) C4'-P energy: -59.040 bonds (distance) P-C4' energy: -52.001 flat angles C4'-P-C4' energy: -58.620 flat angles P-C4'-P energy: -38.460 tors. eta vs tors. theta energy: -60.501 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: 10 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -872.861238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.861238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.461238 (E_RNA) where: Base-Base interactions energy: -489.058 where: short stacking energy: -211.948 Base-Backbone interact. energy: -1.490 local terms energy: -250.913906 where: bonds (distance) C4'-P energy: -50.168 bonds (distance) P-C4' energy: -54.507 flat angles C4'-P-C4' energy: -50.093 flat angles P-C4'-P energy: -38.801 tors. eta vs tors. theta energy: -57.346 Dist. restrs. and SS energy: -131.400 (S_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: 314 Temperature: 1.200000 Total energy: -843.930798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.930798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.730798 (E_RNA) where: Base-Base interactions energy: -463.194 where: short stacking energy: -211.883 Base-Backbone interact. energy: 1.630 local terms energy: -249.167474 where: bonds (distance) C4'-P energy: -47.010 bonds (distance) P-C4' energy: -48.581 flat angles C4'-P-C4' energy: -56.829 flat angles P-C4'-P energy: -31.733 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: 8, replica: 3 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -803.677555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.677555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.877555 (E_RNA) where: Base-Base interactions energy: -442.369 where: short stacking energy: -183.145 Base-Backbone interact. energy: -0.109 local terms energy: -224.399514 where: bonds (distance) C4'-P energy: -43.105 bonds (distance) P-C4' energy: -41.646 flat angles C4'-P-C4' energy: -57.604 flat angles P-C4'-P energy: -27.872 tors. eta vs tors. theta energy: -54.171 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. 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: -740.086301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.086301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.286301 (E_RNA) where: Base-Base interactions energy: -383.382 where: short stacking energy: -160.581 Base-Backbone interact. energy: -0.963 local terms energy: -218.941358 where: bonds (distance) C4'-P energy: -37.132 bonds (distance) P-C4' energy: -42.920 flat angles C4'-P-C4' energy: -54.179 flat angles P-C4'-P energy: -42.109 tors. eta vs tors. theta energy: -42.601 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: 10, replica: 5 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -746.704162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.704162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.704162 (E_RNA) where: Base-Base interactions energy: -406.952 where: short stacking energy: -155.248 Base-Backbone interact. energy: -0.647 local terms energy: -204.105283 where: bonds (distance) C4'-P energy: -48.307 bonds (distance) P-C4' energy: -44.166 flat angles C4'-P-C4' energy: -54.961 flat angles P-C4'-P energy: -23.198 tors. eta vs tors. theta energy: -33.473 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: 1, replica: 1 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -1092.246221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.246221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.246221 (E_RNA) where: Base-Base interactions energy: -650.693 where: short stacking energy: -267.310 Base-Backbone interact. energy: -2.359 local terms energy: -304.194836 where: bonds (distance) C4'-P energy: -58.454 bonds (distance) P-C4' energy: -56.572 flat angles C4'-P-C4' energy: -66.471 flat angles P-C4'-P energy: -44.363 tors. eta vs tors. theta energy: -78.334 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: 2, replica: 4 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -1066.898867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.898867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.098867 (E_RNA) where: Base-Base interactions energy: -647.919 where: short stacking energy: -248.844 Base-Backbone interact. energy: 0.322 local terms energy: -282.501378 where: bonds (distance) C4'-P energy: -59.279 bonds (distance) P-C4' energy: -51.186 flat angles C4'-P-C4' energy: -58.904 flat angles P-C4'-P energy: -39.849 tors. eta vs tors. theta energy: -73.283 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: 3, replica: 7 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -1019.290368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.290368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.490368 (E_RNA) where: Base-Base interactions energy: -586.828 where: short stacking energy: -235.332 Base-Backbone interact. energy: -2.331 local terms energy: -293.330861 where: bonds (distance) C4'-P energy: -56.204 bonds (distance) P-C4' energy: -56.083 flat angles C4'-P-C4' energy: -59.247 flat angles P-C4'-P energy: -42.452 tors. eta vs tors. theta energy: -79.346 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: 6 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -1012.195078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.195078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.795078 (E_RNA) where: Base-Base interactions energy: -591.714 where: short stacking energy: -274.904 Base-Backbone interact. energy: -0.607 local terms energy: -288.473909 where: bonds (distance) C4'-P energy: -51.820 bonds (distance) P-C4' energy: -56.117 flat angles C4'-P-C4' energy: -51.638 flat angles P-C4'-P energy: -46.632 tors. eta vs tors. theta energy: -82.267 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -910.443546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.443546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.443546 (E_RNA) where: Base-Base interactions energy: -510.601 where: short stacking energy: -221.988 Base-Backbone interact. energy: -2.085 local terms energy: -262.757476 where: bonds (distance) C4'-P energy: -46.551 bonds (distance) P-C4' energy: -51.510 flat angles C4'-P-C4' energy: -60.511 flat angles P-C4'-P energy: -38.807 tors. eta vs tors. theta energy: -65.379 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -876.737015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.737015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.537015 (E_RNA) where: Base-Base interactions energy: -515.927 where: short stacking energy: -215.826 Base-Backbone interact. energy: -1.581 local terms energy: -226.029177 where: bonds (distance) C4'-P energy: -41.342 bonds (distance) P-C4' energy: -49.366 flat angles C4'-P-C4' energy: -43.967 flat angles P-C4'-P energy: -29.893 tors. eta vs tors. theta energy: -61.461 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: 7, replica: 2 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -829.912149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.912149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.912149 (E_RNA) where: Base-Base interactions energy: -445.705 where: short stacking energy: -191.893 Base-Backbone interact. energy: -0.590 local terms energy: -248.616897 where: bonds (distance) C4'-P energy: -47.640 bonds (distance) P-C4' energy: -55.352 flat angles C4'-P-C4' energy: -53.803 flat angles P-C4'-P energy: -38.240 tors. eta vs tors. theta energy: -53.582 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: 8, replica: 3 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -787.433031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.433031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.433031 (E_RNA) where: Base-Base interactions energy: -429.035 where: short stacking energy: -192.720 Base-Backbone interact. energy: -0.751 local terms energy: -222.647680 where: bonds (distance) C4'-P energy: -49.766 bonds (distance) P-C4' energy: -37.106 flat angles C4'-P-C4' energy: -47.580 flat angles P-C4'-P energy: -30.949 tors. eta vs tors. theta energy: -57.248 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: 9, replica: 8 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -739.673261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.673261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.673261 (E_RNA) where: Base-Base interactions energy: -401.929 where: short stacking energy: -176.207 Base-Backbone interact. energy: 0.206 local terms energy: -202.950508 where: bonds (distance) C4'-P energy: -54.479 bonds (distance) P-C4' energy: -32.068 flat angles C4'-P-C4' energy: -38.532 flat angles P-C4'-P energy: -37.753 tors. eta vs tors. theta energy: -40.118 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: 10, replica: 5 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -736.939439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.939439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.939439 (E_RNA) where: Base-Base interactions energy: -393.422 where: short stacking energy: -172.095 Base-Backbone interact. energy: 2.651 local terms energy: -211.167683 where: bonds (distance) C4'-P energy: -43.891 bonds (distance) P-C4' energy: -41.690 flat angles C4'-P-C4' energy: -46.507 flat angles P-C4'-P energy: -32.372 tors. eta vs tors. theta energy: -46.707 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: 1, replica: 1 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -1082.363101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.363101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.563101 (E_RNA) where: Base-Base interactions energy: -650.303 where: short stacking energy: -268.820 Base-Backbone interact. energy: -0.778 local terms energy: -294.481348 where: bonds (distance) C4'-P energy: -52.254 bonds (distance) P-C4' energy: -61.160 flat angles C4'-P-C4' energy: -59.013 flat angles P-C4'-P energy: -41.131 tors. eta vs tors. theta energy: -80.924 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: 4 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -1072.635207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.635207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.835207 (E_RNA) where: Base-Base interactions energy: -650.430 where: short stacking energy: -244.335 Base-Backbone interact. energy: 0.498 local terms energy: -285.903198 where: bonds (distance) C4'-P energy: -62.151 bonds (distance) P-C4' energy: -55.140 flat angles C4'-P-C4' energy: -65.996 flat angles P-C4'-P energy: -34.465 tors. eta vs tors. theta energy: -68.152 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: 6 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -1028.846476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.846476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.046476 (E_RNA) where: Base-Base interactions energy: -597.503 where: short stacking energy: -266.685 Base-Backbone interact. energy: -0.439 local terms energy: -294.104055 where: bonds (distance) C4'-P energy: -50.772 bonds (distance) P-C4' energy: -54.250 flat angles C4'-P-C4' energy: -60.757 flat angles P-C4'-P energy: -42.082 tors. eta vs tors. theta energy: -86.242 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -995.263551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.263551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.263551 (E_RNA) where: Base-Base interactions energy: -589.733 where: short stacking energy: -242.490 Base-Backbone interact. energy: -0.026 local terms energy: -270.504816 where: bonds (distance) C4'-P energy: -43.817 bonds (distance) P-C4' energy: -57.905 flat angles C4'-P-C4' energy: -61.227 flat angles P-C4'-P energy: -37.007 tors. eta vs tors. theta energy: -70.549 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: 9 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -904.737392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.737392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.737392 (E_RNA) where: Base-Base interactions energy: -502.973 where: short stacking energy: -210.182 Base-Backbone interact. energy: 0.309 local terms energy: -267.073974 where: bonds (distance) C4'-P energy: -55.719 bonds (distance) P-C4' energy: -56.772 flat angles C4'-P-C4' energy: -56.414 flat angles P-C4'-P energy: -43.752 tors. eta vs tors. theta energy: -54.417 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: 6, replica: 10 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -877.000397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.000397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.200397 (E_RNA) where: Base-Base interactions energy: -489.158 where: short stacking energy: -217.138 Base-Backbone interact. energy: 0.019 local terms energy: -251.060939 where: bonds (distance) C4'-P energy: -58.427 bonds (distance) P-C4' energy: -48.251 flat angles C4'-P-C4' energy: -46.831 flat angles P-C4'-P energy: -30.826 tors. eta vs tors. theta energy: -66.726 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -815.906351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.906351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.106351 (E_RNA) where: Base-Base interactions energy: -433.207 where: short stacking energy: -185.199 Base-Backbone interact. energy: -0.876 local terms energy: -245.023611 where: bonds (distance) C4'-P energy: -52.712 bonds (distance) P-C4' energy: -55.362 flat angles C4'-P-C4' energy: -58.101 flat angles P-C4'-P energy: -36.655 tors. eta vs tors. theta energy: -42.193 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: 8, replica: 2 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -828.603764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.603764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.203764 (E_RNA) where: Base-Base interactions energy: -464.870 where: short stacking energy: -203.124 Base-Backbone interact. energy: -0.788 local terms energy: -231.545271 where: bonds (distance) C4'-P energy: -41.726 bonds (distance) P-C4' energy: -51.602 flat angles C4'-P-C4' energy: -54.656 flat angles P-C4'-P energy: -31.417 tors. eta vs tors. theta energy: -52.145 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -790.574090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.574090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.374090 (E_RNA) where: Base-Base interactions energy: -429.838 where: short stacking energy: -181.972 Base-Backbone interact. energy: 0.284 local terms energy: -227.820265 where: bonds (distance) C4'-P energy: -43.850 bonds (distance) P-C4' energy: -55.424 flat angles C4'-P-C4' energy: -49.605 flat angles P-C4'-P energy: -36.883 tors. eta vs tors. theta energy: -42.059 Dist. restrs. and SS energy: -133.200 (S_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: 316 Temperature: 1.350000 Total energy: -732.558387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.558387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.358387 (E_RNA) where: Base-Base interactions energy: -387.440 where: short stacking energy: -150.065 Base-Backbone interact. energy: -1.676 local terms energy: -210.242049 where: bonds (distance) C4'-P energy: -45.382 bonds (distance) P-C4' energy: -45.535 flat angles C4'-P-C4' energy: -51.820 flat angles P-C4'-P energy: -37.500 tors. eta vs tors. theta energy: -30.005 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -1076.517602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.517602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.717602 (E_RNA) where: Base-Base interactions energy: -646.961 where: short stacking energy: -257.377 Base-Backbone interact. energy: -0.547 local terms energy: -292.208817 where: bonds (distance) C4'-P energy: -51.816 bonds (distance) P-C4' energy: -52.484 flat angles C4'-P-C4' energy: -70.167 flat angles P-C4'-P energy: -41.696 tors. eta vs tors. theta energy: -76.045 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: 2, replica: 4 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -1058.016071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.016071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.016071 (E_RNA) where: Base-Base interactions energy: -635.670 where: short stacking energy: -257.167 Base-Backbone interact. energy: -1.344 local terms energy: -286.001817 where: bonds (distance) C4'-P energy: -55.438 bonds (distance) P-C4' energy: -56.962 flat angles C4'-P-C4' energy: -67.248 flat angles P-C4'-P energy: -36.798 tors. eta vs tors. theta energy: -69.556 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: 3, replica: 6 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -1021.115786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.115786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.115786 (E_RNA) where: Base-Base interactions energy: -608.167 where: short stacking energy: -267.749 Base-Backbone interact. energy: -1.150 local terms energy: -276.799055 where: bonds (distance) C4'-P energy: -46.731 bonds (distance) P-C4' energy: -58.868 flat angles C4'-P-C4' energy: -55.364 flat angles P-C4'-P energy: -33.496 tors. eta vs tors. theta energy: -82.339 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: 4, replica: 7 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -984.854238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.854238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.654238 (E_RNA) where: Base-Base interactions energy: -562.981 where: short stacking energy: -238.676 Base-Backbone interact. energy: -0.179 local terms energy: -288.494680 where: bonds (distance) C4'-P energy: -54.435 bonds (distance) P-C4' energy: -55.743 flat angles C4'-P-C4' energy: -60.484 flat angles P-C4'-P energy: -42.173 tors. eta vs tors. theta energy: -75.660 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: 5, replica: 9 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -908.463883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.463883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.663883 (E_RNA) where: Base-Base interactions energy: -523.930 where: short stacking energy: -229.233 Base-Backbone interact. energy: -0.090 local terms energy: -247.644243 where: bonds (distance) C4'-P energy: -51.767 bonds (distance) P-C4' energy: -39.940 flat angles C4'-P-C4' energy: -53.577 flat angles P-C4'-P energy: -39.474 tors. eta vs tors. theta energy: -62.886 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: 10 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -845.290107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.290107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.290107 (E_RNA) where: Base-Base interactions energy: -482.175 where: short stacking energy: -209.844 Base-Backbone interact. energy: -0.654 local terms energy: -227.460519 where: bonds (distance) C4'-P energy: -32.930 bonds (distance) P-C4' energy: -53.320 flat angles C4'-P-C4' energy: -57.351 flat angles P-C4'-P energy: -31.113 tors. eta vs tors. theta energy: -52.746 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: 7, replica: 3 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -805.504844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.504844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.704844 (E_RNA) where: Base-Base interactions energy: -434.238 where: short stacking energy: -174.764 Base-Backbone interact. energy: -1.359 local terms energy: -233.107291 where: bonds (distance) C4'-P energy: -47.318 bonds (distance) P-C4' energy: -53.932 flat angles C4'-P-C4' energy: -50.582 flat angles P-C4'-P energy: -35.067 tors. eta vs tors. theta energy: -46.208 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: 8, replica: 5 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -804.182022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.182022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.382022 (E_RNA) where: Base-Base interactions energy: -462.383 where: short stacking energy: -200.373 Base-Backbone interact. energy: -1.980 local terms energy: -212.018889 where: bonds (distance) C4'-P energy: -47.804 bonds (distance) P-C4' energy: -40.125 flat angles C4'-P-C4' energy: -46.768 flat angles P-C4'-P energy: -32.463 tors. eta vs tors. theta energy: -44.858 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: 9, replica: 2 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -780.103836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.103836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.503836 (E_RNA) where: Base-Base interactions energy: -435.531 where: short stacking energy: -169.593 Base-Backbone interact. energy: 2.237 local terms energy: -217.210353 where: bonds (distance) C4'-P energy: -51.715 bonds (distance) P-C4' energy: -41.856 flat angles C4'-P-C4' energy: -50.850 flat angles P-C4'-P energy: -28.159 tors. eta vs tors. theta energy: -44.630 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: 8 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -774.106355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.106355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.306355 (E_RNA) where: Base-Base interactions energy: -423.515 where: short stacking energy: -185.108 Base-Backbone interact. energy: 1.340 local terms energy: -215.130864 where: bonds (distance) C4'-P energy: -40.534 bonds (distance) P-C4' energy: -48.733 flat angles C4'-P-C4' energy: -54.674 flat angles P-C4'-P energy: -30.288 tors. eta vs tors. theta energy: -40.900 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: 1, replica: 1 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -1077.973742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.973742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.173742 (E_RNA) where: Base-Base interactions energy: -635.861 where: short stacking energy: -247.555 Base-Backbone interact. energy: -2.503 local terms energy: -302.809590 where: bonds (distance) C4'-P energy: -58.087 bonds (distance) P-C4' energy: -53.824 flat angles C4'-P-C4' energy: -67.025 flat angles P-C4'-P energy: -54.978 tors. eta vs tors. theta energy: -68.896 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: 318 Temperature: 0.950000 Total energy: -1059.232035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.232035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.232035 (E_RNA) where: Base-Base interactions energy: -651.936 where: short stacking energy: -250.185 Base-Backbone interact. energy: 0.509 local terms energy: -272.805501 where: bonds (distance) C4'-P energy: -51.542 bonds (distance) P-C4' energy: -43.376 flat angles C4'-P-C4' energy: -59.004 flat angles P-C4'-P energy: -41.107 tors. eta vs tors. theta energy: -77.777 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: 3, replica: 6 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -1031.684094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.684094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.884094 (E_RNA) where: Base-Base interactions energy: -596.340 where: short stacking energy: -245.852 Base-Backbone interact. energy: -0.932 local terms energy: -297.611975 where: bonds (distance) C4'-P energy: -56.599 bonds (distance) P-C4' energy: -58.771 flat angles C4'-P-C4' energy: -64.725 flat angles P-C4'-P energy: -38.705 tors. eta vs tors. theta energy: -78.811 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: 4, replica: 7 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -1010.844260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.844260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.044260 (E_RNA) where: Base-Base interactions energy: -598.264 where: short stacking energy: -248.814 Base-Backbone interact. energy: 0.239 local terms energy: -276.018632 where: bonds (distance) C4'-P energy: -45.329 bonds (distance) P-C4' energy: -49.532 flat angles C4'-P-C4' energy: -63.954 flat angles P-C4'-P energy: -38.169 tors. eta vs tors. theta energy: -79.035 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: 5, replica: 10 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -884.658538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.658538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.258538 (E_RNA) where: Base-Base interactions energy: -502.096 where: short stacking energy: -225.453 Base-Backbone interact. energy: -2.111 local terms energy: -249.051054 where: bonds (distance) C4'-P energy: -47.204 bonds (distance) P-C4' energy: -51.283 flat angles C4'-P-C4' energy: -57.300 flat angles P-C4'-P energy: -36.477 tors. eta vs tors. theta energy: -56.787 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: 6, replica: 9 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -899.174924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.174924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.174924 (E_RNA) where: Base-Base interactions energy: -511.740 where: short stacking energy: -219.909 Base-Backbone interact. energy: -0.553 local terms energy: -251.881648 where: bonds (distance) C4'-P energy: -48.735 bonds (distance) P-C4' energy: -56.344 flat angles C4'-P-C4' energy: -49.562 flat angles P-C4'-P energy: -39.406 tors. eta vs tors. theta energy: -57.834 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: 7, replica: 3 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -808.301131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.301131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.901131 (E_RNA) where: Base-Base interactions energy: -445.213 where: short stacking energy: -192.294 Base-Backbone interact. energy: -0.169 local terms energy: -231.518778 where: bonds (distance) C4'-P energy: -50.609 bonds (distance) P-C4' energy: -53.878 flat angles C4'-P-C4' energy: -50.583 flat angles P-C4'-P energy: -29.741 tors. eta vs tors. theta energy: -46.708 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -831.492134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.492134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.692134 (E_RNA) where: Base-Base interactions energy: -454.948 where: short stacking energy: -199.906 Base-Backbone interact. energy: -0.203 local terms energy: -239.540938 where: bonds (distance) C4'-P energy: -59.673 bonds (distance) P-C4' energy: -51.185 flat angles C4'-P-C4' energy: -50.745 flat angles P-C4'-P energy: -28.383 tors. eta vs tors. theta energy: -49.554 Dist. restrs. and SS energy: -136.800 (S_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: 318 Temperature: 1.300000 Total energy: -773.591870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.591870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.991870 (E_RNA) where: Base-Base interactions energy: -417.581 where: short stacking energy: -181.460 Base-Backbone interact. energy: -1.132 local terms energy: -225.278699 where: bonds (distance) C4'-P energy: -44.562 bonds (distance) P-C4' energy: -50.867 flat angles C4'-P-C4' energy: -49.511 flat angles P-C4'-P energy: -26.607 tors. eta vs tors. theta energy: -53.732 Dist. restrs. and SS energy: -129.600 (S_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: 318 Temperature: 1.350000 Total energy: -734.027104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.027104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.227104 (E_RNA) where: Base-Base interactions energy: -404.270 where: short stacking energy: -163.112 Base-Backbone interact. energy: -0.836 local terms energy: -192.121530 where: bonds (distance) C4'-P energy: -32.454 bonds (distance) P-C4' energy: -45.295 flat angles C4'-P-C4' energy: -45.147 flat angles P-C4'-P energy: -27.093 tors. eta vs tors. theta energy: -42.133 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: 1, replica: 1 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -1079.657731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.657731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.857731 (E_RNA) where: Base-Base interactions energy: -646.693 where: short stacking energy: -265.207 Base-Backbone interact. energy: 0.308 local terms energy: -296.472142 where: bonds (distance) C4'-P energy: -53.376 bonds (distance) P-C4' energy: -57.286 flat angles C4'-P-C4' energy: -64.142 flat angles P-C4'-P energy: -45.134 tors. eta vs tors. theta energy: -76.534 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: 2, replica: 4 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -1068.868020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.868020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.668020 (E_RNA) where: Base-Base interactions energy: -646.876 where: short stacking energy: -248.548 Base-Backbone interact. energy: -0.038 local terms energy: -288.754768 where: bonds (distance) C4'-P energy: -57.098 bonds (distance) P-C4' energy: -52.507 flat angles C4'-P-C4' energy: -65.781 flat angles P-C4'-P energy: -42.206 tors. eta vs tors. theta energy: -71.162 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: 3, replica: 6 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -1009.280107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.280107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.880107 (E_RNA) where: Base-Base interactions energy: -588.188 where: short stacking energy: -256.122 Base-Backbone interact. energy: -0.510 local terms energy: -289.182405 where: bonds (distance) C4'-P energy: -60.455 bonds (distance) P-C4' energy: -52.334 flat angles C4'-P-C4' energy: -68.538 flat angles P-C4'-P energy: -32.750 tors. eta vs tors. theta energy: -75.105 Dist. restrs. and SS energy: -131.400 (S_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: 319 Temperature: 1.050000 Total energy: -984.406738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.406738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.406738 (E_RNA) where: Base-Base interactions energy: -562.824 where: short stacking energy: -236.497 Base-Backbone interact. energy: -1.881 local terms energy: -284.701188 where: bonds (distance) C4'-P energy: -43.493 bonds (distance) P-C4' energy: -59.062 flat angles C4'-P-C4' energy: -58.125 flat angles P-C4'-P energy: -45.748 tors. eta vs tors. theta energy: -78.273 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: 10 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -864.351230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.351230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.551230 (E_RNA) where: Base-Base interactions energy: -465.436 where: short stacking energy: -215.452 Base-Backbone interact. energy: -1.566 local terms energy: -269.549596 where: bonds (distance) C4'-P energy: -54.855 bonds (distance) P-C4' energy: -49.219 flat angles C4'-P-C4' energy: -58.742 flat angles P-C4'-P energy: -37.927 tors. eta vs tors. theta energy: -68.807 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: 6, replica: 9 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -894.109370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.109370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.709370 (E_RNA) where: Base-Base interactions energy: -501.599 where: short stacking energy: -218.272 Base-Backbone interact. energy: -2.080 local terms energy: -259.030736 where: bonds (distance) C4'-P energy: -48.801 bonds (distance) P-C4' energy: -50.689 flat angles C4'-P-C4' energy: -55.204 flat angles P-C4'-P energy: -38.764 tors. eta vs tors. theta energy: -65.573 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: 7, replica: 3 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -802.003641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.003641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.003641 (E_RNA) where: Base-Base interactions energy: -434.812 where: short stacking energy: -194.467 Base-Backbone interact. energy: -0.570 local terms energy: -231.621605 where: bonds (distance) C4'-P energy: -51.306 bonds (distance) P-C4' energy: -35.830 flat angles C4'-P-C4' energy: -57.976 flat angles P-C4'-P energy: -35.195 tors. eta vs tors. theta energy: -51.315 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: 8, replica: 2 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -789.190079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.190079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.790079 (E_RNA) where: Base-Base interactions energy: -419.920 where: short stacking energy: -189.069 Base-Backbone interact. energy: -0.266 local terms energy: -237.603973 where: bonds (distance) C4'-P energy: -49.458 bonds (distance) P-C4' energy: -51.517 flat angles C4'-P-C4' energy: -53.877 flat angles P-C4'-P energy: -37.337 tors. eta vs tors. theta energy: -45.415 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -767.107881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.107881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.307881 (E_RNA) where: Base-Base interactions energy: -425.988 where: short stacking energy: -183.708 Base-Backbone interact. energy: -1.378 local terms energy: -202.941292 where: bonds (distance) C4'-P energy: -39.035 bonds (distance) P-C4' energy: -38.470 flat angles C4'-P-C4' energy: -57.985 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -45.209 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: 8 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -735.358893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.358893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.358893 (E_RNA) where: Base-Base interactions energy: -391.213 where: short stacking energy: -165.688 Base-Backbone interact. energy: -0.602 local terms energy: -208.543219 where: bonds (distance) C4'-P energy: -43.105 bonds (distance) P-C4' energy: -55.510 flat angles C4'-P-C4' energy: -41.779 flat angles P-C4'-P energy: -18.535 tors. eta vs tors. theta energy: -49.614 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -1072.884548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.884548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.884548 (E_RNA) where: Base-Base interactions energy: -660.380 where: short stacking energy: -256.873 Base-Backbone interact. energy: -1.220 local terms energy: -276.284143 where: bonds (distance) C4'-P energy: -54.186 bonds (distance) P-C4' energy: -52.973 flat angles C4'-P-C4' energy: -57.523 flat angles P-C4'-P energy: -42.111 tors. eta vs tors. theta energy: -69.490 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: 2, replica: 1 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -1059.849457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.849457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.049457 (E_RNA) where: Base-Base interactions energy: -632.452 where: short stacking energy: -267.677 Base-Backbone interact. energy: -1.562 local terms energy: -289.034635 where: bonds (distance) C4'-P energy: -59.660 bonds (distance) P-C4' energy: -51.958 flat angles C4'-P-C4' energy: -54.634 flat angles P-C4'-P energy: -40.726 tors. eta vs tors. theta energy: -82.056 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: 3, replica: 6 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -1031.507079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.507079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.507079 (E_RNA) where: Base-Base interactions energy: -608.382 where: short stacking energy: -260.647 Base-Backbone interact. energy: -0.600 local terms energy: -287.524259 where: bonds (distance) C4'-P energy: -39.058 bonds (distance) P-C4' energy: -52.216 flat angles C4'-P-C4' energy: -64.453 flat angles P-C4'-P energy: -48.018 tors. eta vs tors. theta energy: -83.780 Dist. restrs. and SS energy: -135.000 (S_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: 320 Temperature: 1.050000 Total energy: -999.038220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.038220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.638220 (E_RNA) where: Base-Base interactions energy: -583.629 where: short stacking energy: -237.340 Base-Backbone interact. energy: 0.987 local terms energy: -284.996323 where: bonds (distance) C4'-P energy: -55.510 bonds (distance) P-C4' energy: -51.561 flat angles C4'-P-C4' energy: -58.888 flat angles P-C4'-P energy: -39.855 tors. eta vs tors. theta energy: -79.182 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -915.161498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.161498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.961498 (E_RNA) where: Base-Base interactions energy: -515.127 where: short stacking energy: -222.276 Base-Backbone interact. energy: -1.095 local terms energy: -265.739548 where: bonds (distance) C4'-P energy: -51.565 bonds (distance) P-C4' energy: -50.299 flat angles C4'-P-C4' energy: -57.229 flat angles P-C4'-P energy: -36.536 tors. eta vs tors. theta energy: -70.111 Dist. restrs. and SS energy: -133.200 (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: 320 Temperature: 1.150000 Total energy: -845.211012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.211012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.611012 (E_RNA) where: Base-Base interactions energy: -461.310 where: short stacking energy: -203.597 Base-Backbone interact. energy: -1.536 local terms energy: -252.765181 where: bonds (distance) C4'-P energy: -51.521 bonds (distance) P-C4' energy: -60.967 flat angles C4'-P-C4' energy: -56.134 flat angles P-C4'-P energy: -33.646 tors. eta vs tors. theta energy: -50.497 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -812.413687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.413687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.413687 (E_RNA) where: Base-Base interactions energy: -443.837 where: short stacking energy: -189.956 Base-Backbone interact. energy: -0.557 local terms energy: -233.019595 where: bonds (distance) C4'-P energy: -54.261 bonds (distance) P-C4' energy: -45.749 flat angles C4'-P-C4' energy: -49.820 flat angles P-C4'-P energy: -27.762 tors. eta vs tors. theta energy: -55.428 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: 8, replica: 2 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -783.874743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.874743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.074743 (E_RNA) where: Base-Base interactions energy: -429.444 where: short stacking energy: -187.756 Base-Backbone interact. energy: 0.445 local terms energy: -218.075365 where: bonds (distance) C4'-P energy: -48.544 bonds (distance) P-C4' energy: -38.779 flat angles C4'-P-C4' energy: -47.840 flat angles P-C4'-P energy: -36.979 tors. eta vs tors. theta energy: -45.933 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: 9, replica: 8 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -802.124112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.124112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.924112 (E_RNA) where: Base-Base interactions energy: -434.298 where: short stacking energy: -202.835 Base-Backbone interact. energy: -1.187 local terms energy: -233.439337 where: bonds (distance) C4'-P energy: -50.758 bonds (distance) P-C4' energy: -46.474 flat angles C4'-P-C4' energy: -51.846 flat angles P-C4'-P energy: -33.270 tors. eta vs tors. theta energy: -51.092 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -724.483424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.483424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.483424 (E_RNA) where: Base-Base interactions energy: -402.982 where: short stacking energy: -170.833 Base-Backbone interact. energy: -1.387 local terms energy: -194.114611 where: bonds (distance) C4'-P energy: -37.024 bonds (distance) P-C4' energy: -44.978 flat angles C4'-P-C4' energy: -48.952 flat angles P-C4'-P energy: -26.457 tors. eta vs tors. theta energy: -36.703 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -1077.825261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.825261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.625261 (E_RNA) where: Base-Base interactions energy: -665.833 where: short stacking energy: -256.595 Base-Backbone interact. energy: -0.199 local terms energy: -278.593166 where: bonds (distance) C4'-P energy: -51.733 bonds (distance) P-C4' energy: -55.817 flat angles C4'-P-C4' energy: -60.358 flat angles P-C4'-P energy: -36.450 tors. eta vs tors. theta energy: -74.234 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: 2, replica: 1 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -1066.043034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.043034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.043034 (E_RNA) where: Base-Base interactions energy: -644.279 where: short stacking energy: -252.317 Base-Backbone interact. energy: 0.499 local terms energy: -287.263379 where: bonds (distance) C4'-P energy: -52.131 bonds (distance) P-C4' energy: -53.279 flat angles C4'-P-C4' energy: -62.430 flat angles P-C4'-P energy: -46.499 tors. eta vs tors. theta energy: -72.924 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: 6 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -995.816217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.816217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.816217 (E_RNA) where: Base-Base interactions energy: -588.572 where: short stacking energy: -242.941 Base-Backbone interact. energy: -1.277 local terms energy: -270.967015 where: bonds (distance) C4'-P energy: -49.758 bonds (distance) P-C4' energy: -59.104 flat angles C4'-P-C4' energy: -61.326 flat angles P-C4'-P energy: -27.748 tors. eta vs tors. theta energy: -73.031 Dist. restrs. and SS energy: -135.000 (S_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: 321 Temperature: 1.050000 Total energy: -1010.791134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.791134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.391134 (E_RNA) where: Base-Base interactions energy: -607.966 where: short stacking energy: -258.453 Base-Backbone interact. energy: -0.247 local terms energy: -271.177670 where: bonds (distance) C4'-P energy: -50.169 bonds (distance) P-C4' energy: -48.092 flat angles C4'-P-C4' energy: -58.620 flat angles P-C4'-P energy: -33.511 tors. eta vs tors. theta energy: -80.785 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: 9 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -912.828656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.828656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.028656 (E_RNA) where: Base-Base interactions energy: -511.388 where: short stacking energy: -220.303 Base-Backbone interact. energy: -1.908 local terms energy: -262.732033 where: bonds (distance) C4'-P energy: -46.988 bonds (distance) P-C4' energy: -48.999 flat angles C4'-P-C4' energy: -54.160 flat angles P-C4'-P energy: -41.279 tors. eta vs tors. theta energy: -71.305 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -844.005802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.005802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.805802 (E_RNA) where: Base-Base interactions energy: -453.053 where: short stacking energy: -181.729 Base-Backbone interact. energy: -1.866 local terms energy: -255.886878 where: bonds (distance) C4'-P energy: -56.160 bonds (distance) P-C4' energy: -51.005 flat angles C4'-P-C4' energy: -57.209 flat angles P-C4'-P energy: -33.825 tors. eta vs tors. theta energy: -57.688 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: 7, replica: 3 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -822.640688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.640688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.640688 (E_RNA) where: Base-Base interactions energy: -452.314 where: short stacking energy: -194.079 Base-Backbone interact. energy: -2.099 local terms energy: -233.228308 where: bonds (distance) C4'-P energy: -53.678 bonds (distance) P-C4' energy: -40.864 flat angles C4'-P-C4' energy: -50.298 flat angles P-C4'-P energy: -36.249 tors. eta vs tors. theta energy: -52.139 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: 8, replica: 2 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -776.017274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.017274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.017274 (E_RNA) where: Base-Base interactions energy: -418.650 where: short stacking energy: -186.708 Base-Backbone interact. energy: 0.242 local terms energy: -231.609082 where: bonds (distance) C4'-P energy: -55.468 bonds (distance) P-C4' energy: -46.903 flat angles C4'-P-C4' energy: -50.894 flat angles P-C4'-P energy: -33.626 tors. eta vs tors. theta energy: -44.718 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: 8 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -773.458399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.458399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.458399 (E_RNA) where: Base-Base interactions energy: -418.393 where: short stacking energy: -184.384 Base-Backbone interact. energy: 1.286 local terms energy: -221.351049 where: bonds (distance) C4'-P energy: -41.574 bonds (distance) P-C4' energy: -57.765 flat angles C4'-P-C4' energy: -42.714 flat angles P-C4'-P energy: -33.261 tors. eta vs tors. theta energy: -46.036 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: 10, replica: 5 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -728.242395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.242395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.242395 (E_RNA) where: Base-Base interactions energy: -411.683 where: short stacking energy: -170.154 Base-Backbone interact. energy: -1.092 local terms energy: -180.467699 where: bonds (distance) C4'-P energy: -37.611 bonds (distance) P-C4' energy: -27.298 flat angles C4'-P-C4' energy: -42.621 flat angles P-C4'-P energy: -22.021 tors. eta vs tors. theta energy: -50.916 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: 1, replica: 1 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -1072.297172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.297172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.297172 (E_RNA) where: Base-Base interactions energy: -627.873 where: short stacking energy: -259.356 Base-Backbone interact. energy: -1.125 local terms energy: -308.298602 where: bonds (distance) C4'-P energy: -54.118 bonds (distance) P-C4' energy: -61.747 flat angles C4'-P-C4' energy: -59.851 flat angles P-C4'-P energy: -53.562 tors. eta vs tors. theta energy: -79.020 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: 2, replica: 4 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -1082.294516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.294516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.294516 (E_RNA) where: Base-Base interactions energy: -663.426 where: short stacking energy: -246.860 Base-Backbone interact. energy: -1.727 local terms energy: -282.142395 where: bonds (distance) C4'-P energy: -49.900 bonds (distance) P-C4' energy: -59.499 flat angles C4'-P-C4' energy: -61.978 flat angles P-C4'-P energy: -42.763 tors. eta vs tors. theta energy: -68.003 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: 6 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -1009.675539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.675539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.475539 (E_RNA) where: Base-Base interactions energy: -601.095 where: short stacking energy: -260.359 Base-Backbone interact. energy: 2.026 local terms energy: -277.406679 where: bonds (distance) C4'-P energy: -48.364 bonds (distance) P-C4' energy: -57.355 flat angles C4'-P-C4' energy: -59.721 flat angles P-C4'-P energy: -43.748 tors. eta vs tors. theta energy: -68.218 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: 4, replica: 7 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -1007.470589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.470589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.270589 (E_RNA) where: Base-Base interactions energy: -575.472 where: short stacking energy: -239.565 Base-Backbone interact. energy: -0.990 local terms energy: -297.808874 where: bonds (distance) C4'-P energy: -56.065 bonds (distance) P-C4' energy: -62.499 flat angles C4'-P-C4' energy: -62.455 flat angles P-C4'-P energy: -39.363 tors. eta vs tors. theta energy: -77.427 Dist. restrs. and SS energy: -133.200 (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: 322 Temperature: 1.100000 Total energy: -889.981588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.981588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.781588 (E_RNA) where: Base-Base interactions energy: -490.755 where: short stacking energy: -217.189 Base-Backbone interact. energy: -1.935 local terms energy: -264.092069 where: bonds (distance) C4'-P energy: -46.655 bonds (distance) P-C4' energy: -56.559 flat angles C4'-P-C4' energy: -59.283 flat angles P-C4'-P energy: -37.240 tors. eta vs tors. theta energy: -64.355 Dist. restrs. and SS energy: -133.200 (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: 322 Temperature: 1.150000 Total energy: -878.288969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.288969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.488969 (E_RNA) where: Base-Base interactions energy: -494.377 where: short stacking energy: -221.481 Base-Backbone interact. energy: -0.430 local terms energy: -246.682339 where: bonds (distance) C4'-P energy: -45.718 bonds (distance) P-C4' energy: -53.250 flat angles C4'-P-C4' energy: -49.963 flat angles P-C4'-P energy: -36.473 tors. eta vs tors. theta energy: -61.280 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -830.814743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.814743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.014743 (E_RNA) where: Base-Base interactions energy: -438.587 where: short stacking energy: -191.037 Base-Backbone interact. energy: 0.337 local terms energy: -255.764962 where: bonds (distance) C4'-P energy: -56.011 bonds (distance) P-C4' energy: -48.483 flat angles C4'-P-C4' energy: -58.087 flat angles P-C4'-P energy: -35.227 tors. eta vs tors. theta energy: -57.957 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: 8, replica: 2 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -766.693955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.693955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.493955 (E_RNA) where: Base-Base interactions energy: -399.102 where: short stacking energy: -153.333 Base-Backbone interact. energy: -2.777 local terms energy: -231.615722 where: bonds (distance) C4'-P energy: -37.138 bonds (distance) P-C4' energy: -46.360 flat angles C4'-P-C4' energy: -64.509 flat angles P-C4'-P energy: -43.402 tors. eta vs tors. theta energy: -40.206 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: 9, replica: 5 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -762.021353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.021353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.421353 (E_RNA) where: Base-Base interactions energy: -413.448 where: short stacking energy: -155.093 Base-Backbone interact. energy: -1.642 local terms energy: -226.331763 where: bonds (distance) C4'-P energy: -41.898 bonds (distance) P-C4' energy: -51.958 flat angles C4'-P-C4' energy: -53.354 flat angles P-C4'-P energy: -29.667 tors. eta vs tors. theta energy: -49.455 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -728.471645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.471645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.471645 (E_RNA) where: Base-Base interactions energy: -381.961 where: short stacking energy: -160.244 Base-Backbone interact. energy: 2.718 local terms energy: -214.228713 where: bonds (distance) C4'-P energy: -47.500 bonds (distance) P-C4' energy: -51.292 flat angles C4'-P-C4' energy: -47.877 flat angles P-C4'-P energy: -28.227 tors. eta vs tors. theta energy: -39.333 Dist. restrs. and SS energy: -135.000 (S_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: 323 Temperature: 0.900000 Total energy: -1075.022748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.022748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.222748 (E_RNA) where: Base-Base interactions energy: -653.553 where: short stacking energy: -265.985 Base-Backbone interact. energy: 0.099 local terms energy: -284.767895 where: bonds (distance) C4'-P energy: -58.334 bonds (distance) P-C4' energy: -48.009 flat angles C4'-P-C4' energy: -67.806 flat angles P-C4'-P energy: -41.219 tors. eta vs tors. theta energy: -69.399 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: 2, replica: 4 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -1068.703350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.703350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.703350 (E_RNA) where: Base-Base interactions energy: -655.871 where: short stacking energy: -251.646 Base-Backbone interact. energy: -0.743 local terms energy: -277.088929 where: bonds (distance) C4'-P energy: -39.834 bonds (distance) P-C4' energy: -60.107 flat angles C4'-P-C4' energy: -64.648 flat angles P-C4'-P energy: -40.705 tors. eta vs tors. theta energy: -71.795 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: 3, replica: 6 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -1040.544798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.544798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.944798 (E_RNA) where: Base-Base interactions energy: -622.024 where: short stacking energy: -263.138 Base-Backbone interact. energy: -0.562 local terms energy: -288.358748 where: bonds (distance) C4'-P energy: -49.365 bonds (distance) P-C4' energy: -63.609 flat angles C4'-P-C4' energy: -57.726 flat angles P-C4'-P energy: -41.476 tors. eta vs tors. theta energy: -76.184 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -1016.322779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.322779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.522779 (E_RNA) where: Base-Base interactions energy: -596.344 where: short stacking energy: -259.812 Base-Backbone interact. energy: -1.361 local terms energy: -281.817935 where: bonds (distance) C4'-P energy: -47.684 bonds (distance) P-C4' energy: -49.134 flat angles C4'-P-C4' energy: -63.355 flat angles P-C4'-P energy: -42.067 tors. eta vs tors. theta energy: -79.578 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: 10 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -886.446476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.446476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.446476 (E_RNA) where: Base-Base interactions energy: -490.923 where: short stacking energy: -224.383 Base-Backbone interact. energy: -2.521 local terms energy: -258.003433 where: bonds (distance) C4'-P energy: -46.932 bonds (distance) P-C4' energy: -54.230 flat angles C4'-P-C4' energy: -52.936 flat angles P-C4'-P energy: -33.374 tors. eta vs tors. theta energy: -70.531 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: 6, replica: 9 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -872.146329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.146329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.146329 (E_RNA) where: Base-Base interactions energy: -503.634 where: short stacking energy: -205.251 Base-Backbone interact. energy: -1.392 local terms energy: -232.119695 where: bonds (distance) C4'-P energy: -36.199 bonds (distance) P-C4' energy: -53.157 flat angles C4'-P-C4' energy: -51.353 flat angles P-C4'-P energy: -35.087 tors. eta vs tors. theta energy: -56.324 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: 7, replica: 3 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -814.962884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.962884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.362884 (E_RNA) where: Base-Base interactions energy: -434.334 where: short stacking energy: -196.439 Base-Backbone interact. energy: 2.146 local terms energy: -253.175188 where: bonds (distance) C4'-P energy: -50.026 bonds (distance) P-C4' energy: -52.606 flat angles C4'-P-C4' energy: -56.612 flat angles P-C4'-P energy: -40.341 tors. eta vs tors. theta energy: -53.590 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -817.905502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.905502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.505502 (E_RNA) where: Base-Base interactions energy: -452.681 where: short stacking energy: -200.915 Base-Backbone interact. energy: 1.141 local terms energy: -243.964967 where: bonds (distance) C4'-P energy: -52.390 bonds (distance) P-C4' energy: -51.676 flat angles C4'-P-C4' energy: -47.197 flat angles P-C4'-P energy: -31.569 tors. eta vs tors. theta energy: -61.132 Dist. restrs. and SS energy: -122.400 (S_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: 323 Temperature: 1.300000 Total energy: -773.459430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.459430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.459430 (E_RNA) where: Base-Base interactions energy: -416.387 where: short stacking energy: -180.630 Base-Backbone interact. energy: 0.728 local terms energy: -222.800275 where: bonds (distance) C4'-P energy: -48.117 bonds (distance) P-C4' energy: -46.738 flat angles C4'-P-C4' energy: -48.495 flat angles P-C4'-P energy: -30.752 tors. eta vs tors. theta energy: -48.698 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: 10, replica: 8 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -722.121365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.121365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.321365 (E_RNA) where: Base-Base interactions energy: -397.633 where: short stacking energy: -157.385 Base-Backbone interact. energy: 0.568 local terms energy: -197.256204 where: bonds (distance) C4'-P energy: -32.783 bonds (distance) P-C4' energy: -50.396 flat angles C4'-P-C4' energy: -45.193 flat angles P-C4'-P energy: -27.246 tors. eta vs tors. theta energy: -41.638 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: 1 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -1083.238681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.238681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.438681 (E_RNA) where: Base-Base interactions energy: -645.815 where: short stacking energy: -271.015 Base-Backbone interact. energy: 3.377 local terms energy: -304.000044 where: bonds (distance) C4'-P energy: -55.841 bonds (distance) P-C4' energy: -59.948 flat angles C4'-P-C4' energy: -62.757 flat angles P-C4'-P energy: -47.325 tors. eta vs tors. theta energy: -78.128 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: 2, replica: 4 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -1092.223644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.223644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.423644 (E_RNA) where: Base-Base interactions energy: -673.230 where: short stacking energy: -259.689 Base-Backbone interact. energy: -1.856 local terms energy: -280.337826 where: bonds (distance) C4'-P energy: -50.023 bonds (distance) P-C4' energy: -51.948 flat angles C4'-P-C4' energy: -62.287 flat angles P-C4'-P energy: -40.757 tors. eta vs tors. theta energy: -75.323 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -1020.832424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.832424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.832424 (E_RNA) where: Base-Base interactions energy: -607.013 where: short stacking energy: -244.533 Base-Backbone interact. energy: -0.661 local terms energy: -278.158943 where: bonds (distance) C4'-P energy: -44.245 bonds (distance) P-C4' energy: -52.614 flat angles C4'-P-C4' energy: -61.741 flat angles P-C4'-P energy: -39.505 tors. eta vs tors. theta energy: -80.056 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: 4, replica: 7 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -1020.787251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.787251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.787251 (E_RNA) where: Base-Base interactions energy: -590.319 where: short stacking energy: -251.784 Base-Backbone interact. energy: -0.984 local terms energy: -294.483589 where: bonds (distance) C4'-P energy: -55.124 bonds (distance) P-C4' energy: -52.564 flat angles C4'-P-C4' energy: -64.083 flat angles P-C4'-P energy: -45.387 tors. eta vs tors. theta energy: -77.325 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: 5, replica: 10 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -880.445366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.445366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.645366 (E_RNA) where: Base-Base interactions energy: -510.237 where: short stacking energy: -223.583 Base-Backbone interact. energy: -0.033 local terms energy: -233.374629 where: bonds (distance) C4'-P energy: -43.426 bonds (distance) P-C4' energy: -40.387 flat angles C4'-P-C4' energy: -59.874 flat angles P-C4'-P energy: -33.156 tors. eta vs tors. theta energy: -56.532 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: 6, replica: 9 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -870.642208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.642208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.642208 (E_RNA) where: Base-Base interactions energy: -483.221 where: short stacking energy: -203.889 Base-Backbone interact. energy: -0.793 local terms energy: -251.628504 where: bonds (distance) C4'-P energy: -48.765 bonds (distance) P-C4' energy: -57.767 flat angles C4'-P-C4' energy: -45.957 flat angles P-C4'-P energy: -32.732 tors. eta vs tors. theta energy: -66.409 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: 7, replica: 5 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -857.684002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.684002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.684002 (E_RNA) where: Base-Base interactions energy: -479.483 where: short stacking energy: -201.582 Base-Backbone interact. energy: 0.139 local terms energy: -243.339225 where: bonds (distance) C4'-P energy: -51.113 bonds (distance) P-C4' energy: -44.669 flat angles C4'-P-C4' energy: -53.091 flat angles P-C4'-P energy: -40.548 tors. eta vs tors. theta energy: -53.919 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: 3 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -777.150789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.150789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.150789 (E_RNA) where: Base-Base interactions energy: -413.308 where: short stacking energy: -167.568 Base-Backbone interact. energy: -0.192 local terms energy: -228.650320 where: bonds (distance) C4'-P energy: -50.428 bonds (distance) P-C4' energy: -52.156 flat angles C4'-P-C4' energy: -52.540 flat angles P-C4'-P energy: -29.456 tors. eta vs tors. theta energy: -44.071 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: 2 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -777.301526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.301526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.901526 (E_RNA) where: Base-Base interactions energy: -430.613 where: short stacking energy: -186.888 Base-Backbone interact. energy: -1.193 local terms energy: -214.095906 where: bonds (distance) C4'-P energy: -49.074 bonds (distance) P-C4' energy: -39.087 flat angles C4'-P-C4' energy: -48.954 flat angles P-C4'-P energy: -27.207 tors. eta vs tors. theta energy: -49.774 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: 10, replica: 8 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -690.113446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.113446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.313446 (E_RNA) where: Base-Base interactions energy: -374.861 where: short stacking energy: -148.505 Base-Backbone interact. energy: -0.530 local terms energy: -186.922602 where: bonds (distance) C4'-P energy: -43.322 bonds (distance) P-C4' energy: -42.823 flat angles C4'-P-C4' energy: -43.021 flat angles P-C4'-P energy: -32.459 tors. eta vs tors. theta energy: -25.298 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: 1 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -1100.589559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.589559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.789559 (E_RNA) where: Base-Base interactions energy: -666.156 where: short stacking energy: -272.123 Base-Backbone interact. energy: 0.042 local terms energy: -297.676271 where: bonds (distance) C4'-P energy: -53.410 bonds (distance) P-C4' energy: -60.616 flat angles C4'-P-C4' energy: -66.486 flat angles P-C4'-P energy: -41.686 tors. eta vs tors. theta energy: -75.479 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -1044.720042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.720042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.920042 (E_RNA) where: Base-Base interactions energy: -617.674 where: short stacking energy: -260.971 Base-Backbone interact. energy: 0.649 local terms energy: -290.894832 where: bonds (distance) C4'-P energy: -52.835 bonds (distance) P-C4' energy: -52.729 flat angles C4'-P-C4' energy: -59.628 flat angles P-C4'-P energy: -41.811 tors. eta vs tors. theta energy: -83.891 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: 3, replica: 4 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -1054.011643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.011643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.011643 (E_RNA) where: Base-Base interactions energy: -641.367 where: short stacking energy: -248.525 Base-Backbone interact. energy: -5.196 local terms energy: -272.449389 where: bonds (distance) C4'-P energy: -48.040 bonds (distance) P-C4' energy: -48.522 flat angles C4'-P-C4' energy: -61.976 flat angles P-C4'-P energy: -41.161 tors. eta vs tors. theta energy: -72.750 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: 4, replica: 7 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -1018.808809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.808809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.808809 (E_RNA) where: Base-Base interactions energy: -610.044 where: short stacking energy: -255.718 Base-Backbone interact. energy: -0.911 local terms energy: -272.854085 where: bonds (distance) C4'-P energy: -47.772 bonds (distance) P-C4' energy: -53.550 flat angles C4'-P-C4' energy: -60.080 flat angles P-C4'-P energy: -42.582 tors. eta vs tors. theta energy: -68.870 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: 5, replica: 10 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -887.284657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.284657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.084657 (E_RNA) where: Base-Base interactions energy: -492.612 where: short stacking energy: -216.715 Base-Backbone interact. energy: -1.586 local terms energy: -259.886145 where: bonds (distance) C4'-P energy: -56.139 bonds (distance) P-C4' energy: -42.738 flat angles C4'-P-C4' energy: -55.269 flat angles P-C4'-P energy: -37.753 tors. eta vs tors. theta energy: -67.989 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: 6, replica: 9 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -877.956254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.956254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.956254 (E_RNA) where: Base-Base interactions energy: -481.905 where: short stacking energy: -211.856 Base-Backbone interact. energy: -1.133 local terms energy: -259.917831 where: bonds (distance) C4'-P energy: -59.369 bonds (distance) P-C4' energy: -49.969 flat angles C4'-P-C4' energy: -50.124 flat angles P-C4'-P energy: -37.464 tors. eta vs tors. theta energy: -62.991 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -821.718654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.718654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.518654 (E_RNA) where: Base-Base interactions energy: -453.232 where: short stacking energy: -204.028 Base-Backbone interact. energy: -0.653 local terms energy: -234.633424 where: bonds (distance) C4'-P energy: -43.350 bonds (distance) P-C4' energy: -54.850 flat angles C4'-P-C4' energy: -52.663 flat angles P-C4'-P energy: -31.313 tors. eta vs tors. theta energy: -52.459 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: 8, replica: 2 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -795.642511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.642511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.442511 (E_RNA) where: Base-Base interactions energy: -439.406 where: short stacking energy: -205.197 Base-Backbone interact. energy: 2.921 local terms energy: -225.956585 where: bonds (distance) C4'-P energy: -33.245 bonds (distance) P-C4' energy: -42.489 flat angles C4'-P-C4' energy: -56.655 flat angles P-C4'-P energy: -39.644 tors. eta vs tors. theta energy: -53.924 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: 9, replica: 3 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -750.743136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.743136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.543136 (E_RNA) where: Base-Base interactions energy: -399.564 where: short stacking energy: -161.703 Base-Backbone interact. energy: -0.091 local terms energy: -217.887839 where: bonds (distance) C4'-P energy: -49.483 bonds (distance) P-C4' energy: -44.397 flat angles C4'-P-C4' energy: -49.885 flat angles P-C4'-P energy: -27.542 tors. eta vs tors. theta energy: -46.580 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: 10, replica: 8 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -732.699026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.699026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.299026 (E_RNA) where: Base-Base interactions energy: -386.481 where: short stacking energy: -167.276 Base-Backbone interact. energy: -0.746 local terms energy: -214.071437 where: bonds (distance) C4'-P energy: -45.595 bonds (distance) P-C4' energy: -45.716 flat angles C4'-P-C4' energy: -55.211 flat angles P-C4'-P energy: -33.606 tors. eta vs tors. theta energy: -33.943 Dist. restrs. and SS energy: -131.400 (S_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: 326 Temperature: 0.900000 Total energy: -1087.872537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.872537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.072537 (E_RNA) where: Base-Base interactions energy: -652.920 where: short stacking energy: -264.402 Base-Backbone interact. energy: 3.033 local terms energy: -301.185688 where: bonds (distance) C4'-P energy: -50.049 bonds (distance) P-C4' energy: -57.756 flat angles C4'-P-C4' energy: -67.859 flat angles P-C4'-P energy: -49.055 tors. eta vs tors. theta energy: -76.468 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: 6 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -1043.301357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.301357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.501357 (E_RNA) where: Base-Base interactions energy: -611.899 where: short stacking energy: -259.300 Base-Backbone interact. energy: 0.290 local terms energy: -294.892487 where: bonds (distance) C4'-P energy: -54.538 bonds (distance) P-C4' energy: -56.289 flat angles C4'-P-C4' energy: -61.472 flat angles P-C4'-P energy: -45.503 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: 3, replica: 4 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -1060.661523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.661523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.861523 (E_RNA) where: Base-Base interactions energy: -640.724 where: short stacking energy: -245.187 Base-Backbone interact. energy: -2.087 local terms energy: -281.049795 where: bonds (distance) C4'-P energy: -50.356 bonds (distance) P-C4' energy: -63.499 flat angles C4'-P-C4' energy: -59.730 flat angles P-C4'-P energy: -41.054 tors. eta vs tors. theta energy: -66.411 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: 4, replica: 7 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -993.165072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.165072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.165072 (E_RNA) where: Base-Base interactions energy: -575.081 where: short stacking energy: -246.358 Base-Backbone interact. energy: -0.848 local terms energy: -282.235616 where: bonds (distance) C4'-P energy: -51.328 bonds (distance) P-C4' energy: -49.687 flat angles C4'-P-C4' energy: -62.558 flat angles P-C4'-P energy: -45.062 tors. eta vs tors. theta energy: -73.602 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: 5, replica: 10 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -895.612978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.612978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.412978 (E_RNA) where: Base-Base interactions energy: -489.119 where: short stacking energy: -228.848 Base-Backbone interact. energy: -0.630 local terms energy: -272.664153 where: bonds (distance) C4'-P energy: -47.602 bonds (distance) P-C4' energy: -56.277 flat angles C4'-P-C4' energy: -55.213 flat angles P-C4'-P energy: -44.286 tors. eta vs tors. theta energy: -69.286 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: 6, replica: 9 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -865.138518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.138518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.338518 (E_RNA) where: Base-Base interactions energy: -472.413 where: short stacking energy: -206.535 Base-Backbone interact. energy: 1.259 local terms energy: -257.184509 where: bonds (distance) C4'-P energy: -41.899 bonds (distance) P-C4' energy: -55.522 flat angles C4'-P-C4' energy: -63.527 flat angles P-C4'-P energy: -36.197 tors. eta vs tors. theta energy: -60.040 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: 7, replica: 5 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -828.512388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.512388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.312388 (E_RNA) where: Base-Base interactions energy: -456.422 where: short stacking energy: -206.715 Base-Backbone interact. energy: -1.001 local terms energy: -237.889635 where: bonds (distance) C4'-P energy: -50.933 bonds (distance) P-C4' energy: -50.263 flat angles C4'-P-C4' energy: -49.427 flat angles P-C4'-P energy: -31.883 tors. eta vs tors. theta energy: -55.383 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: 8, replica: 2 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -799.383346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.383346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.383346 (E_RNA) where: Base-Base interactions energy: -419.720 where: short stacking energy: -191.834 Base-Backbone interact. energy: 0.607 local terms energy: -245.270339 where: bonds (distance) C4'-P energy: -53.670 bonds (distance) P-C4' energy: -53.456 flat angles C4'-P-C4' energy: -47.320 flat angles P-C4'-P energy: -38.199 tors. eta vs tors. theta energy: -52.626 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: 9, replica: 8 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -794.994904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.994904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.594904 (E_RNA) where: Base-Base interactions energy: -435.215 where: short stacking energy: -188.090 Base-Backbone interact. energy: -0.140 local terms energy: -228.239875 where: bonds (distance) C4'-P energy: -31.672 bonds (distance) P-C4' energy: -54.142 flat angles C4'-P-C4' energy: -51.742 flat angles P-C4'-P energy: -36.649 tors. eta vs tors. theta energy: -54.036 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -709.992662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.992662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.992662 (E_RNA) where: Base-Base interactions energy: -363.569 where: short stacking energy: -146.773 Base-Backbone interact. energy: 1.193 local terms energy: -212.617476 where: bonds (distance) C4'-P energy: -52.273 bonds (distance) P-C4' energy: -50.594 flat angles C4'-P-C4' energy: -52.676 flat angles P-C4'-P energy: -22.259 tors. eta vs tors. theta energy: -34.816 Dist. restrs. and SS energy: -135.000 (S_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: 327 Temperature: 0.900000 Total energy: -1101.030135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.030135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.230135 (E_RNA) where: Base-Base interactions energy: -662.844 where: short stacking energy: -270.816 Base-Backbone interact. energy: -1.923 local terms energy: -299.463029 where: bonds (distance) C4'-P energy: -45.671 bonds (distance) P-C4' energy: -64.780 flat angles C4'-P-C4' energy: -61.829 flat angles P-C4'-P energy: -48.762 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: 2, replica: 4 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -1071.553047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.553047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.553047 (E_RNA) where: Base-Base interactions energy: -658.301 where: short stacking energy: -252.926 Base-Backbone interact. energy: -0.170 local terms energy: -278.082411 where: bonds (distance) C4'-P energy: -58.827 bonds (distance) P-C4' energy: -51.814 flat angles C4'-P-C4' energy: -60.055 flat angles P-C4'-P energy: -39.478 tors. eta vs tors. theta energy: -67.908 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: 3, replica: 6 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -1031.425677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.425677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.425677 (E_RNA) where: Base-Base interactions energy: -593.489 where: short stacking energy: -244.888 Base-Backbone interact. energy: -0.608 local terms energy: -302.328999 where: bonds (distance) C4'-P energy: -57.498 bonds (distance) P-C4' energy: -59.485 flat angles C4'-P-C4' energy: -64.442 flat angles P-C4'-P energy: -42.460 tors. eta vs tors. theta energy: -78.443 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: 4, replica: 7 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -997.307923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.307923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.507923 (E_RNA) where: Base-Base interactions energy: -577.801 where: short stacking energy: -240.874 Base-Backbone interact. energy: -1.539 local terms energy: -281.168232 where: bonds (distance) C4'-P energy: -47.097 bonds (distance) P-C4' energy: -55.841 flat angles C4'-P-C4' energy: -61.572 flat angles P-C4'-P energy: -38.116 tors. eta vs tors. theta energy: -78.542 Dist. restrs. and SS energy: -136.800 (S_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: 327 Temperature: 1.100000 Total energy: -878.688121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.688121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.688121 (E_RNA) where: Base-Base interactions energy: -505.285 where: short stacking energy: -225.892 Base-Backbone interact. energy: -0.434 local terms energy: -237.969093 where: bonds (distance) C4'-P energy: -47.303 bonds (distance) P-C4' energy: -48.821 flat angles C4'-P-C4' energy: -48.571 flat angles P-C4'-P energy: -33.692 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: 6, replica: 5 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -844.591974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.591974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.991974 (E_RNA) where: Base-Base interactions energy: -482.143 where: short stacking energy: -213.541 Base-Backbone interact. energy: -0.691 local terms energy: -232.157510 where: bonds (distance) C4'-P energy: -42.656 bonds (distance) P-C4' energy: -46.625 flat angles C4'-P-C4' energy: -50.416 flat angles P-C4'-P energy: -28.981 tors. eta vs tors. theta energy: -63.479 Dist. restrs. and SS energy: -129.600 (S_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: 327 Temperature: 1.200000 Total energy: -824.661640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.661640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.461640 (E_RNA) where: Base-Base interactions energy: -455.097 where: short stacking energy: -192.222 Base-Backbone interact. energy: -0.237 local terms energy: -236.128075 where: bonds (distance) C4'-P energy: -52.456 bonds (distance) P-C4' energy: -48.396 flat angles C4'-P-C4' energy: -47.673 flat angles P-C4'-P energy: -39.525 tors. eta vs tors. theta energy: -48.078 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: 8, replica: 8 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -825.477976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.477976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.677976 (E_RNA) where: Base-Base interactions energy: -461.199 where: short stacking energy: -201.549 Base-Backbone interact. energy: -0.300 local terms energy: -236.179418 where: bonds (distance) C4'-P energy: -42.270 bonds (distance) P-C4' energy: -41.766 flat angles C4'-P-C4' energy: -50.791 flat angles P-C4'-P energy: -34.735 tors. eta vs tors. theta energy: -66.617 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: 2 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -776.358703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.358703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.358703 (E_RNA) where: Base-Base interactions energy: -420.732 where: short stacking energy: -172.974 Base-Backbone interact. energy: -1.531 local terms energy: -219.095766 where: bonds (distance) C4'-P energy: -44.739 bonds (distance) P-C4' energy: -54.569 flat angles C4'-P-C4' energy: -47.143 flat angles P-C4'-P energy: -31.108 tors. eta vs tors. theta energy: -41.537 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: 10, replica: 3 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -686.595170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.595170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.195170 (E_RNA) where: Base-Base interactions energy: -352.580 where: short stacking energy: -141.613 Base-Backbone interact. energy: -0.849 local terms energy: -201.765732 where: bonds (distance) C4'-P energy: -39.990 bonds (distance) P-C4' energy: -56.321 flat angles C4'-P-C4' energy: -42.329 flat angles P-C4'-P energy: -33.006 tors. eta vs tors. theta energy: -30.119 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: 1, replica: 4 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -1075.329368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.329368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.329368 (E_RNA) where: Base-Base interactions energy: -643.758 where: short stacking energy: -253.682 Base-Backbone interact. energy: -1.908 local terms energy: -294.663647 where: bonds (distance) C4'-P energy: -57.521 bonds (distance) P-C4' energy: -62.844 flat angles C4'-P-C4' energy: -57.130 flat angles P-C4'-P energy: -41.889 tors. eta vs tors. theta energy: -75.279 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: 2, replica: 1 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -1078.034538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.034538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.234538 (E_RNA) where: Base-Base interactions energy: -662.248 where: short stacking energy: -257.485 Base-Backbone interact. energy: -1.040 local terms energy: -277.946447 where: bonds (distance) C4'-P energy: -53.660 bonds (distance) P-C4' energy: -49.258 flat angles C4'-P-C4' energy: -56.754 flat angles P-C4'-P energy: -46.080 tors. eta vs tors. theta energy: -72.194 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: 7 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -1037.223929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.223929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.223929 (E_RNA) where: Base-Base interactions energy: -627.503 where: short stacking energy: -255.635 Base-Backbone interact. energy: 0.043 local terms energy: -274.763696 where: bonds (distance) C4'-P energy: -55.385 bonds (distance) P-C4' energy: -46.554 flat angles C4'-P-C4' energy: -56.451 flat angles P-C4'-P energy: -38.769 tors. eta vs tors. theta energy: -77.605 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: 4, replica: 6 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -1014.325694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.325694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.325694 (E_RNA) where: Base-Base interactions energy: -610.719 where: short stacking energy: -252.779 Base-Backbone interact. energy: 0.944 local terms energy: -269.551042 where: bonds (distance) C4'-P energy: -44.511 bonds (distance) P-C4' energy: -46.470 flat angles C4'-P-C4' energy: -60.773 flat angles P-C4'-P energy: -41.048 tors. eta vs tors. theta energy: -76.749 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: 5, replica: 10 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -872.997555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.997555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.997555 (E_RNA) where: Base-Base interactions energy: -484.523 where: short stacking energy: -208.113 Base-Backbone interact. energy: -0.913 local terms energy: -252.561340 where: bonds (distance) C4'-P energy: -57.012 bonds (distance) P-C4' energy: -40.209 flat angles C4'-P-C4' energy: -54.607 flat angles P-C4'-P energy: -39.614 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: 5 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -850.947660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.947660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.947660 (E_RNA) where: Base-Base interactions energy: -462.674 where: short stacking energy: -194.391 Base-Backbone interact. energy: -1.095 local terms energy: -252.178238 where: bonds (distance) C4'-P energy: -51.503 bonds (distance) P-C4' energy: -63.070 flat angles C4'-P-C4' energy: -54.279 flat angles P-C4'-P energy: -33.526 tors. eta vs tors. theta energy: -49.801 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: 7, replica: 8 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -867.866043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.866043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.066043 (E_RNA) where: Base-Base interactions energy: -481.961 where: short stacking energy: -213.817 Base-Backbone interact. energy: -1.430 local terms energy: -256.674717 where: bonds (distance) C4'-P energy: -51.596 bonds (distance) P-C4' energy: -56.393 flat angles C4'-P-C4' energy: -55.958 flat angles P-C4'-P energy: -36.217 tors. eta vs tors. theta energy: -56.511 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: 328 Temperature: 1.250000 Total energy: -816.447918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.447918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.047918 (E_RNA) where: Base-Base interactions energy: -436.537 where: short stacking energy: -184.347 Base-Backbone interact. energy: -0.519 local terms energy: -247.991115 where: bonds (distance) C4'-P energy: -57.326 bonds (distance) P-C4' energy: -52.780 flat angles C4'-P-C4' energy: -51.888 flat angles P-C4'-P energy: -33.111 tors. eta vs tors. theta energy: -52.886 Dist. restrs. and SS energy: -131.400 (S_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: 328 Temperature: 1.300000 Total energy: -796.934215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.934215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.734215 (E_RNA) where: Base-Base interactions energy: -424.625 where: short stacking energy: -192.789 Base-Backbone interact. energy: -0.818 local terms energy: -238.291309 where: bonds (distance) C4'-P energy: -47.241 bonds (distance) P-C4' energy: -51.642 flat angles C4'-P-C4' energy: -53.223 flat angles P-C4'-P energy: -35.316 tors. eta vs tors. theta energy: -50.870 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. 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: -698.075667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.075667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.475667 (E_RNA) where: Base-Base interactions energy: -349.137 where: short stacking energy: -138.385 Base-Backbone interact. energy: -0.782 local terms energy: -218.556904 where: bonds (distance) C4'-P energy: -46.448 bonds (distance) P-C4' energy: -59.642 flat angles C4'-P-C4' energy: -48.121 flat angles P-C4'-P energy: -28.059 tors. eta vs tors. theta energy: -36.287 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: 1, replica: 4 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -1092.472043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.472043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.672043 (E_RNA) where: Base-Base interactions energy: -672.493 where: short stacking energy: -251.203 Base-Backbone interact. energy: -1.179 local terms energy: -281.999892 where: bonds (distance) C4'-P energy: -45.233 bonds (distance) P-C4' energy: -58.301 flat angles C4'-P-C4' energy: -64.319 flat angles P-C4'-P energy: -43.073 tors. eta vs tors. theta energy: -71.073 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: 2, replica: 7 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -1049.107499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.107499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.107499 (E_RNA) where: Base-Base interactions energy: -611.690 where: short stacking energy: -261.218 Base-Backbone interact. energy: -0.194 local terms energy: -302.223235 where: bonds (distance) C4'-P energy: -58.674 bonds (distance) P-C4' energy: -61.724 flat angles C4'-P-C4' energy: -64.272 flat angles P-C4'-P energy: -39.008 tors. eta vs tors. theta energy: -78.546 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: 1 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -1040.467335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.467335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.667335 (E_RNA) where: Base-Base interactions energy: -615.839 where: short stacking energy: -256.774 Base-Backbone interact. energy: -0.857 local terms energy: -286.971436 where: bonds (distance) C4'-P energy: -49.383 bonds (distance) P-C4' energy: -53.933 flat angles C4'-P-C4' energy: -61.500 flat angles P-C4'-P energy: -45.913 tors. eta vs tors. theta energy: -76.242 Dist. restrs. and SS energy: -136.800 (S_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: 329 Temperature: 1.050000 Total energy: -1008.917792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.917792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.917792 (E_RNA) where: Base-Base interactions energy: -571.642 where: short stacking energy: -238.716 Base-Backbone interact. energy: -1.585 local terms energy: -300.690805 where: bonds (distance) C4'-P energy: -54.423 bonds (distance) P-C4' energy: -60.712 flat angles C4'-P-C4' energy: -62.383 flat angles P-C4'-P energy: -48.901 tors. eta vs tors. theta energy: -74.271 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: 5, replica: 10 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -891.597606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.597606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.797606 (E_RNA) where: Base-Base interactions energy: -493.097 where: short stacking energy: -215.579 Base-Backbone interact. energy: -1.419 local terms energy: -260.280756 where: bonds (distance) C4'-P energy: -50.444 bonds (distance) P-C4' energy: -46.919 flat angles C4'-P-C4' energy: -63.147 flat angles P-C4'-P energy: -37.929 tors. eta vs tors. theta energy: -61.842 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: 6, replica: 5 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -861.684986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.684986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.484986 (E_RNA) where: Base-Base interactions energy: -476.269 where: short stacking energy: -212.900 Base-Backbone interact. energy: -1.745 local terms energy: -250.471317 where: bonds (distance) C4'-P energy: -48.813 bonds (distance) P-C4' energy: -46.155 flat angles C4'-P-C4' energy: -50.123 flat angles P-C4'-P energy: -44.544 tors. eta vs tors. theta energy: -60.836 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: 7, replica: 8 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -845.719703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.719703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.919703 (E_RNA) where: Base-Base interactions energy: -462.892 where: short stacking energy: -198.386 Base-Backbone interact. energy: -0.485 local terms energy: -245.542651 where: bonds (distance) C4'-P energy: -44.125 bonds (distance) P-C4' energy: -45.375 flat angles C4'-P-C4' energy: -61.266 flat angles P-C4'-P energy: -35.763 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: 8, replica: 9 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -782.518640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.518640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.318640 (E_RNA) where: Base-Base interactions energy: -430.603 where: short stacking energy: -186.331 Base-Backbone interact. energy: -0.499 local terms energy: -218.217353 where: bonds (distance) C4'-P energy: -49.942 bonds (distance) P-C4' energy: -46.094 flat angles C4'-P-C4' energy: -48.410 flat angles P-C4'-P energy: -28.296 tors. eta vs tors. theta energy: -45.476 Dist. restrs. and SS energy: -133.200 (S_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: 329 Temperature: 1.300000 Total energy: -767.330503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.330503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.130503 (E_RNA) where: Base-Base interactions energy: -405.921 where: short stacking energy: -172.749 Base-Backbone interact. energy: -1.003 local terms energy: -227.207300 where: bonds (distance) C4'-P energy: -52.823 bonds (distance) P-C4' energy: -54.719 flat angles C4'-P-C4' energy: -50.696 flat angles P-C4'-P energy: -28.643 tors. eta vs tors. theta energy: -40.326 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: 10, replica: 3 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -738.828840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.828840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.628840 (E_RNA) where: Base-Base interactions energy: -402.237 where: short stacking energy: -159.348 Base-Backbone interact. energy: -0.581 local terms energy: -202.811590 where: bonds (distance) C4'-P energy: -37.630 bonds (distance) P-C4' energy: -42.305 flat angles C4'-P-C4' energy: -46.200 flat angles P-C4'-P energy: -34.707 tors. eta vs tors. theta energy: -41.970 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -1092.081303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.081303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.281303 (E_RNA) where: Base-Base interactions energy: -668.713 where: short stacking energy: -259.113 Base-Backbone interact. energy: -1.378 local terms energy: -285.189804 where: bonds (distance) C4'-P energy: -52.917 bonds (distance) P-C4' energy: -60.077 flat angles C4'-P-C4' energy: -60.140 flat angles P-C4'-P energy: -42.658 tors. eta vs tors. theta energy: -69.399 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: 2, replica: 7 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -1051.910657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.910657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.710657 (E_RNA) where: Base-Base interactions energy: -617.504 where: short stacking energy: -260.152 Base-Backbone interact. energy: -0.340 local terms energy: -300.866075 where: bonds (distance) C4'-P energy: -54.692 bonds (distance) P-C4' energy: -60.507 flat angles C4'-P-C4' energy: -61.676 flat angles P-C4'-P energy: -39.975 tors. eta vs tors. theta energy: -84.016 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: 3, replica: 6 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -1039.459202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.459202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.659202 (E_RNA) where: Base-Base interactions energy: -610.257 where: short stacking energy: -250.872 Base-Backbone interact. energy: 0.263 local terms energy: -292.664888 where: bonds (distance) C4'-P energy: -55.518 bonds (distance) P-C4' energy: -49.793 flat angles C4'-P-C4' energy: -60.958 flat angles P-C4'-P energy: -49.120 tors. eta vs tors. theta energy: -77.276 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: 4, replica: 1 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -1023.023484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.023484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.223484 (E_RNA) where: Base-Base interactions energy: -617.411 where: short stacking energy: -258.132 Base-Backbone interact. energy: -0.364 local terms energy: -268.448125 where: bonds (distance) C4'-P energy: -42.778 bonds (distance) P-C4' energy: -59.989 flat angles C4'-P-C4' energy: -53.929 flat angles P-C4'-P energy: -38.688 tors. eta vs tors. theta energy: -73.064 Dist. restrs. and SS energy: -136.800 (S_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: 330 Temperature: 1.100000 Total energy: -883.950626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.950626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.550626 (E_RNA) where: Base-Base interactions energy: -490.823 where: short stacking energy: -219.988 Base-Backbone interact. energy: -1.202 local terms energy: -260.526028 where: bonds (distance) C4'-P energy: -38.124 bonds (distance) P-C4' energy: -62.594 flat angles C4'-P-C4' energy: -62.320 flat angles P-C4'-P energy: -39.188 tors. eta vs tors. theta energy: -58.300 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -856.200655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.200655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.400655 (E_RNA) where: Base-Base interactions energy: -459.306 where: short stacking energy: -198.180 Base-Backbone interact. energy: -3.998 local terms energy: -256.097205 where: bonds (distance) C4'-P energy: -48.013 bonds (distance) P-C4' energy: -50.411 flat angles C4'-P-C4' energy: -56.676 flat angles P-C4'-P energy: -42.512 tors. eta vs tors. theta energy: -58.485 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: 7, replica: 8 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -846.883082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.883082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.083082 (E_RNA) where: Base-Base interactions energy: -464.422 where: short stacking energy: -199.105 Base-Backbone interact. energy: -1.424 local terms energy: -244.236839 where: bonds (distance) C4'-P energy: -53.679 bonds (distance) P-C4' energy: -53.327 flat angles C4'-P-C4' energy: -47.142 flat angles P-C4'-P energy: -32.052 tors. eta vs tors. theta energy: -58.038 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: 8, replica: 9 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -783.771712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.771712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.371712 (E_RNA) where: Base-Base interactions energy: -418.863 where: short stacking energy: -191.816 Base-Backbone interact. energy: -0.050 local terms energy: -233.459432 where: bonds (distance) C4'-P energy: -50.993 bonds (distance) P-C4' energy: -49.729 flat angles C4'-P-C4' energy: -51.246 flat angles P-C4'-P energy: -35.714 tors. eta vs tors. theta energy: -45.778 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -783.077495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.077495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.077495 (E_RNA) where: Base-Base interactions energy: -438.157 where: short stacking energy: -198.983 Base-Backbone interact. energy: 0.188 local terms energy: -210.108792 where: bonds (distance) C4'-P energy: -39.018 bonds (distance) P-C4' energy: -42.935 flat angles C4'-P-C4' energy: -54.439 flat angles P-C4'-P energy: -22.847 tors. eta vs tors. theta energy: -50.869 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: 330 Temperature: 1.350000 Total energy: -742.803533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.803533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.003533 (E_RNA) where: Base-Base interactions energy: -386.019 where: short stacking energy: -152.306 Base-Backbone interact. energy: -0.511 local terms energy: -219.472940 where: bonds (distance) C4'-P energy: -47.432 bonds (distance) P-C4' energy: -48.316 flat angles C4'-P-C4' energy: -46.520 flat angles P-C4'-P energy: -36.965 tors. eta vs tors. theta energy: -40.240 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: 1, replica: 4 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -1074.363362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.363362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.563362 (E_RNA) where: Base-Base interactions energy: -672.400 where: short stacking energy: -247.788 Base-Backbone interact. energy: -0.800 local terms energy: -264.363297 where: bonds (distance) C4'-P energy: -51.624 bonds (distance) P-C4' energy: -54.038 flat angles C4'-P-C4' energy: -55.289 flat angles P-C4'-P energy: -34.721 tors. eta vs tors. theta energy: -68.691 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: 2, replica: 7 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -1040.314384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.314384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.114384 (E_RNA) where: Base-Base interactions energy: -620.288 where: short stacking energy: -254.340 Base-Backbone interact. energy: -1.361 local terms energy: -285.465279 where: bonds (distance) C4'-P energy: -60.355 bonds (distance) P-C4' energy: -58.640 flat angles C4'-P-C4' energy: -57.301 flat angles P-C4'-P energy: -34.513 tors. eta vs tors. theta energy: -74.657 Dist. restrs. and SS energy: -133.200 (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: 331 Temperature: 1.000000 Total energy: -996.274573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.274573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.274573 (E_RNA) where: Base-Base interactions energy: -596.060 where: short stacking energy: -255.529 Base-Backbone interact. energy: -1.374 local terms energy: -263.840182 where: bonds (distance) C4'-P energy: -49.335 bonds (distance) P-C4' energy: -55.531 flat angles C4'-P-C4' energy: -49.854 flat angles P-C4'-P energy: -39.662 tors. eta vs tors. theta energy: -69.458 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: 4, replica: 1 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -1020.039255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.039255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.039255 (E_RNA) where: Base-Base interactions energy: -610.175 where: short stacking energy: -244.776 Base-Backbone interact. energy: 0.581 local terms energy: -275.445377 where: bonds (distance) C4'-P energy: -40.775 bonds (distance) P-C4' energy: -63.212 flat angles C4'-P-C4' energy: -61.498 flat angles P-C4'-P energy: -38.035 tors. eta vs tors. theta energy: -71.925 Dist. restrs. and SS energy: -135.000 (S_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: 331 Temperature: 1.100000 Total energy: -877.970487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.970487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.370487 (E_RNA) where: Base-Base interactions energy: -495.162 where: short stacking energy: -233.047 Base-Backbone interact. energy: -0.292 local terms energy: -252.916611 where: bonds (distance) C4'-P energy: -43.754 bonds (distance) P-C4' energy: -45.253 flat angles C4'-P-C4' energy: -56.288 flat angles P-C4'-P energy: -34.874 tors. eta vs tors. theta energy: -72.748 Dist. restrs. and SS energy: -129.600 (S_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: -843.879627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.879627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.479627 (E_RNA) where: Base-Base interactions energy: -454.653 where: short stacking energy: -215.534 Base-Backbone interact. energy: 0.641 local terms energy: -258.467334 where: bonds (distance) C4'-P energy: -51.176 bonds (distance) P-C4' energy: -51.525 flat angles C4'-P-C4' energy: -55.483 flat angles P-C4'-P energy: -41.241 tors. eta vs tors. theta energy: -59.042 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: 7, replica: 10 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -849.062912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.062912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.062912 (E_RNA) where: Base-Base interactions energy: -459.140 where: short stacking energy: -207.546 Base-Backbone interact. energy: 1.716 local terms energy: -256.638897 where: bonds (distance) C4'-P energy: -50.928 bonds (distance) P-C4' energy: -51.082 flat angles C4'-P-C4' energy: -55.871 flat angles P-C4'-P energy: -30.213 tors. eta vs tors. theta energy: -68.545 Dist. restrs. and SS energy: -135.000 (S_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: 331 Temperature: 1.250000 Total energy: -787.967010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.967010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.967010 (E_RNA) where: Base-Base interactions energy: -428.330 where: short stacking energy: -181.273 Base-Backbone interact. energy: -1.585 local terms energy: -223.051299 where: bonds (distance) C4'-P energy: -39.419 bonds (distance) P-C4' energy: -42.102 flat angles C4'-P-C4' energy: -49.995 flat angles P-C4'-P energy: -35.902 tors. eta vs tors. theta energy: -55.633 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: 9, replica: 9 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -767.605896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.605896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.805896 (E_RNA) where: Base-Base interactions energy: -425.663 where: short stacking energy: -176.157 Base-Backbone interact. energy: -0.892 local terms energy: -204.251480 where: bonds (distance) C4'-P energy: -42.564 bonds (distance) P-C4' energy: -52.688 flat angles C4'-P-C4' energy: -36.407 flat angles P-C4'-P energy: -29.856 tors. eta vs tors. theta energy: -42.737 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: 331 Temperature: 1.350000 Total energy: -721.913466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.913466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.713466 (E_RNA) where: Base-Base interactions energy: -384.058 where: short stacking energy: -143.644 Base-Backbone interact. energy: -0.798 local terms energy: -203.857148 where: bonds (distance) C4'-P energy: -45.312 bonds (distance) P-C4' energy: -46.094 flat angles C4'-P-C4' energy: -48.936 flat angles P-C4'-P energy: -30.110 tors. eta vs tors. theta energy: -33.406 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: 1, replica: 7 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -1083.337589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.337589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.537589 (E_RNA) where: Base-Base interactions energy: -637.644 where: short stacking energy: -271.707 Base-Backbone interact. energy: -0.208 local terms energy: -308.685976 where: bonds (distance) C4'-P energy: -49.835 bonds (distance) P-C4' energy: -65.631 flat angles C4'-P-C4' energy: -61.858 flat angles P-C4'-P energy: -47.830 tors. eta vs tors. theta energy: -83.532 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: 2, replica: 4 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -1078.029586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.029586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.629586 (E_RNA) where: Base-Base interactions energy: -657.640 where: short stacking energy: -259.731 Base-Backbone interact. energy: 1.733 local terms energy: -290.722546 where: bonds (distance) C4'-P energy: -60.648 bonds (distance) P-C4' energy: -60.066 flat angles C4'-P-C4' energy: -65.056 flat angles P-C4'-P energy: -35.271 tors. eta vs tors. theta energy: -69.681 Dist. restrs. and SS energy: -131.400 (S_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: 332 Temperature: 1.000000 Total energy: -1030.929178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.929178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.929178 (E_RNA) where: Base-Base interactions energy: -616.205 where: short stacking energy: -254.866 Base-Backbone interact. energy: -0.117 local terms energy: -279.607213 where: bonds (distance) C4'-P energy: -58.259 bonds (distance) P-C4' energy: -57.458 flat angles C4'-P-C4' energy: -59.718 flat angles P-C4'-P energy: -32.638 tors. eta vs tors. theta energy: -71.535 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: 4, replica: 6 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -1000.015470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.015470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.215470 (E_RNA) where: Base-Base interactions energy: -579.698 where: short stacking energy: -254.559 Base-Backbone interact. energy: -1.124 local terms energy: -282.393435 where: bonds (distance) C4'-P energy: -54.860 bonds (distance) P-C4' energy: -49.804 flat angles C4'-P-C4' energy: -65.134 flat angles P-C4'-P energy: -36.609 tors. eta vs tors. theta energy: -75.985 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: 5, replica: 8 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -869.894429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.894429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.894429 (E_RNA) where: Base-Base interactions energy: -469.500 where: short stacking energy: -229.331 Base-Backbone interact. energy: -0.392 local terms energy: -265.002364 where: bonds (distance) C4'-P energy: -43.330 bonds (distance) P-C4' energy: -53.358 flat angles C4'-P-C4' energy: -62.416 flat angles P-C4'-P energy: -40.581 tors. eta vs tors. theta energy: -65.317 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -850.836828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.836828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.036828 (E_RNA) where: Base-Base interactions energy: -464.962 where: short stacking energy: -188.189 Base-Backbone interact. energy: -0.880 local terms energy: -248.195397 where: bonds (distance) C4'-P energy: -42.447 bonds (distance) P-C4' energy: -54.761 flat angles C4'-P-C4' energy: -62.111 flat angles P-C4'-P energy: -35.875 tors. eta vs tors. theta energy: -53.002 Dist. restrs. and SS energy: -136.800 (S_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: 332 Temperature: 1.200000 Total energy: -837.406179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.406179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.406179 (E_RNA) where: Base-Base interactions energy: -463.787 where: short stacking energy: -197.563 Base-Backbone interact. energy: -0.607 local terms energy: -238.012200 where: bonds (distance) C4'-P energy: -45.049 bonds (distance) P-C4' energy: -57.127 flat angles C4'-P-C4' energy: -46.713 flat angles P-C4'-P energy: -29.277 tors. eta vs tors. theta energy: -59.848 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: 8, replica: 2 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -785.195400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.195400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.995400 (E_RNA) where: Base-Base interactions energy: -421.585 where: short stacking energy: -189.450 Base-Backbone interact. energy: -0.472 local terms energy: -229.938426 where: bonds (distance) C4'-P energy: -43.909 bonds (distance) P-C4' energy: -46.232 flat angles C4'-P-C4' energy: -51.175 flat angles P-C4'-P energy: -39.925 tors. eta vs tors. theta energy: -48.698 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -779.455890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.455890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.255890 (E_RNA) where: Base-Base interactions energy: -413.288 where: short stacking energy: -186.289 Base-Backbone interact. energy: 0.186 local terms energy: -233.153652 where: bonds (distance) C4'-P energy: -41.136 bonds (distance) P-C4' energy: -40.599 flat angles C4'-P-C4' energy: -59.747 flat angles P-C4'-P energy: -33.405 tors. eta vs tors. theta energy: -58.266 Dist. restrs. and SS energy: -133.200 (S_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: 332 Temperature: 1.350000 Total energy: -758.532735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.532735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.532735 (E_RNA) where: Base-Base interactions energy: -421.159 where: short stacking energy: -161.718 Base-Backbone interact. energy: -0.732 local terms energy: -201.641357 where: bonds (distance) C4'-P energy: -33.704 bonds (distance) P-C4' energy: -45.744 flat angles C4'-P-C4' energy: -48.472 flat angles P-C4'-P energy: -34.159 tors. eta vs tors. theta energy: -39.562 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: 1, replica: 7 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -1075.179686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.179686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.179686 (E_RNA) where: Base-Base interactions energy: -647.632 where: short stacking energy: -275.718 Base-Backbone interact. energy: -0.835 local terms energy: -291.712951 where: bonds (distance) C4'-P energy: -48.237 bonds (distance) P-C4' energy: -47.626 flat angles C4'-P-C4' energy: -68.989 flat angles P-C4'-P energy: -42.698 tors. eta vs tors. theta energy: -84.163 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: 2, replica: 4 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -1058.598436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.598436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.798436 (E_RNA) where: Base-Base interactions energy: -650.281 where: short stacking energy: -245.205 Base-Backbone interact. energy: -2.091 local terms energy: -269.426525 where: bonds (distance) C4'-P energy: -48.195 bonds (distance) P-C4' energy: -54.974 flat angles C4'-P-C4' energy: -54.973 flat angles P-C4'-P energy: -40.701 tors. eta vs tors. theta energy: -70.584 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: 3, replica: 1 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -1037.762348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.762348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.962348 (E_RNA) where: Base-Base interactions energy: -621.840 where: short stacking energy: -262.670 Base-Backbone interact. energy: -1.391 local terms energy: -286.731128 where: bonds (distance) C4'-P energy: -44.335 bonds (distance) P-C4' energy: -63.714 flat angles C4'-P-C4' energy: -61.937 flat angles P-C4'-P energy: -39.835 tors. eta vs tors. theta energy: -76.911 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: 6 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -952.483928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.483928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.683928 (E_RNA) where: Base-Base interactions energy: -556.426 where: short stacking energy: -242.391 Base-Backbone interact. energy: -0.492 local terms energy: -258.766621 where: bonds (distance) C4'-P energy: -38.301 bonds (distance) P-C4' energy: -44.848 flat angles C4'-P-C4' energy: -55.840 flat angles P-C4'-P energy: -46.010 tors. eta vs tors. theta energy: -73.768 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: 5, replica: 8 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -867.466054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.466054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.666054 (E_RNA) where: Base-Base interactions energy: -469.083 where: short stacking energy: -205.804 Base-Backbone interact. energy: -0.783 local terms energy: -260.799958 where: bonds (distance) C4'-P energy: -52.674 bonds (distance) P-C4' energy: -53.465 flat angles C4'-P-C4' energy: -55.480 flat angles P-C4'-P energy: -37.371 tors. eta vs tors. theta energy: -61.812 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: 6, replica: 10 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -877.503364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.503364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.703364 (E_RNA) where: Base-Base interactions energy: -498.820 where: short stacking energy: -213.124 Base-Backbone interact. energy: -0.045 local terms energy: -241.838268 where: bonds (distance) C4'-P energy: -47.451 bonds (distance) P-C4' energy: -44.812 flat angles C4'-P-C4' energy: -51.055 flat angles P-C4'-P energy: -39.857 tors. eta vs tors. theta energy: -58.663 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -825.881529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.881529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.881529 (E_RNA) where: Base-Base interactions energy: -456.893 where: short stacking energy: -199.832 Base-Backbone interact. energy: -1.681 local terms energy: -232.307010 where: bonds (distance) C4'-P energy: -48.421 bonds (distance) P-C4' energy: -49.787 flat angles C4'-P-C4' energy: -53.375 flat angles P-C4'-P energy: -28.068 tors. eta vs tors. theta energy: -52.657 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: 8, replica: 3 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -770.701743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.701743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.301743 (E_RNA) where: Base-Base interactions energy: -426.742 where: short stacking energy: -200.465 Base-Backbone interact. energy: -0.728 local terms energy: -220.831767 where: bonds (distance) C4'-P energy: -43.365 bonds (distance) P-C4' energy: -50.129 flat angles C4'-P-C4' energy: -52.515 flat angles P-C4'-P energy: -24.796 tors. eta vs tors. theta energy: -50.026 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -776.519673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.519673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.519673 (E_RNA) where: Base-Base interactions energy: -421.289 where: short stacking energy: -175.649 Base-Backbone interact. energy: -0.880 local terms energy: -219.350137 where: bonds (distance) C4'-P energy: -49.319 bonds (distance) P-C4' energy: -45.637 flat angles C4'-P-C4' energy: -46.618 flat angles P-C4'-P energy: -30.472 tors. eta vs tors. theta energy: -47.305 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: 10, replica: 9 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -773.997805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.997805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.197805 (E_RNA) where: Base-Base interactions energy: -437.007 where: short stacking energy: -181.210 Base-Backbone interact. energy: -0.564 local terms energy: -199.626523 where: bonds (distance) C4'-P energy: -35.131 bonds (distance) P-C4' energy: -48.542 flat angles C4'-P-C4' energy: -38.197 flat angles P-C4'-P energy: -26.503 tors. eta vs tors. theta energy: -51.254 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -1069.950896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.950896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.750896 (E_RNA) where: Base-Base interactions energy: -648.329 where: short stacking energy: -241.221 Base-Backbone interact. energy: -3.962 local terms energy: -284.460044 where: bonds (distance) C4'-P energy: -58.327 bonds (distance) P-C4' energy: -63.207 flat angles C4'-P-C4' energy: -58.879 flat angles P-C4'-P energy: -34.678 tors. eta vs tors. theta energy: -69.370 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: 2, replica: 7 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -1057.943227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.943227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.543227 (E_RNA) where: Base-Base interactions energy: -642.684 where: short stacking energy: -276.939 Base-Backbone interact. energy: -0.124 local terms energy: -283.735839 where: bonds (distance) C4'-P energy: -53.244 bonds (distance) P-C4' energy: -42.506 flat angles C4'-P-C4' energy: -65.289 flat angles P-C4'-P energy: -37.173 tors. eta vs tors. theta energy: -85.524 Dist. restrs. and SS energy: -131.400 (S_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: 334 Temperature: 1.000000 Total energy: -1038.128317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.128317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.528317 (E_RNA) where: Base-Base interactions energy: -622.744 where: short stacking energy: -260.758 Base-Backbone interact. energy: -0.754 local terms energy: -285.030124 where: bonds (distance) C4'-P energy: -50.917 bonds (distance) P-C4' energy: -53.818 flat angles C4'-P-C4' energy: -62.031 flat angles P-C4'-P energy: -38.871 tors. eta vs tors. theta energy: -79.394 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -950.885256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.885256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.885256 (E_RNA) where: Base-Base interactions energy: -540.444 where: short stacking energy: -247.423 Base-Backbone interact. energy: -1.054 local terms energy: -274.386750 where: bonds (distance) C4'-P energy: -56.003 bonds (distance) P-C4' energy: -56.116 flat angles C4'-P-C4' energy: -53.609 flat angles P-C4'-P energy: -37.813 tors. eta vs tors. theta energy: -70.845 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -881.386986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.386986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.386986 (E_RNA) where: Base-Base interactions energy: -493.063 where: short stacking energy: -216.997 Base-Backbone interact. energy: -1.794 local terms energy: -251.530663 where: bonds (distance) C4'-P energy: -55.836 bonds (distance) P-C4' energy: -56.008 flat angles C4'-P-C4' energy: -50.632 flat angles P-C4'-P energy: -28.194 tors. eta vs tors. theta energy: -60.861 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: 8 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -864.066254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.066254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.066254 (E_RNA) where: Base-Base interactions energy: -480.651 where: short stacking energy: -201.483 Base-Backbone interact. energy: -0.682 local terms energy: -247.732748 where: bonds (distance) C4'-P energy: -47.896 bonds (distance) P-C4' energy: -52.356 flat angles C4'-P-C4' energy: -54.670 flat angles P-C4'-P energy: -34.314 tors. eta vs tors. theta energy: -58.497 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -815.409054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.409054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.409054 (E_RNA) where: Base-Base interactions energy: -464.372 where: short stacking energy: -204.120 Base-Backbone interact. energy: 0.392 local terms energy: -216.428866 where: bonds (distance) C4'-P energy: -40.881 bonds (distance) P-C4' energy: -48.345 flat angles C4'-P-C4' energy: -55.377 flat angles P-C4'-P energy: -22.124 tors. eta vs tors. theta energy: -49.703 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: 8, replica: 3 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -816.413608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.413608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.413608 (E_RNA) where: Base-Base interactions energy: -456.614 where: short stacking energy: -193.642 Base-Backbone interact. energy: -0.735 local terms energy: -224.065359 where: bonds (distance) C4'-P energy: -42.391 bonds (distance) P-C4' energy: -28.519 flat angles C4'-P-C4' energy: -61.348 flat angles P-C4'-P energy: -28.919 tors. eta vs tors. theta energy: -62.888 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: 9, replica: 9 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -806.555709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.555709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.555709 (E_RNA) where: Base-Base interactions energy: -440.946 where: short stacking energy: -195.001 Base-Backbone interact. energy: 0.093 local terms energy: -230.702572 where: bonds (distance) C4'-P energy: -46.668 bonds (distance) P-C4' energy: -41.767 flat angles C4'-P-C4' energy: -52.908 flat angles P-C4'-P energy: -35.400 tors. eta vs tors. theta energy: -53.960 Dist. restrs. and SS energy: -135.000 (S_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: 334 Temperature: 1.350000 Total energy: -783.561698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.561698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.561698 (E_RNA) where: Base-Base interactions energy: -424.078 where: short stacking energy: -173.619 Base-Backbone interact. energy: -1.836 local terms energy: -222.647519 where: bonds (distance) C4'-P energy: -51.950 bonds (distance) P-C4' energy: -41.397 flat angles C4'-P-C4' energy: -57.316 flat angles P-C4'-P energy: -31.095 tors. eta vs tors. theta energy: -40.890 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: 1, replica: 4 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -1077.402497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.402497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.602497 (E_RNA) where: Base-Base interactions energy: -656.758 where: short stacking energy: -245.049 Base-Backbone interact. energy: -1.134 local terms energy: -282.710560 where: bonds (distance) C4'-P energy: -57.453 bonds (distance) P-C4' energy: -55.328 flat angles C4'-P-C4' energy: -62.003 flat angles P-C4'-P energy: -36.213 tors. eta vs tors. theta energy: -71.713 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: 7 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -1044.052479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.052479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.252479 (E_RNA) where: Base-Base interactions energy: -621.134 where: short stacking energy: -265.571 Base-Backbone interact. energy: -0.586 local terms energy: -285.532628 where: bonds (distance) C4'-P energy: -53.727 bonds (distance) P-C4' energy: -48.439 flat angles C4'-P-C4' energy: -59.447 flat angles P-C4'-P energy: -38.461 tors. eta vs tors. theta energy: -85.458 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: 3, replica: 1 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -1025.604863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.604863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.404863 (E_RNA) where: Base-Base interactions energy: -604.181 where: short stacking energy: -251.707 Base-Backbone interact. energy: -1.195 local terms energy: -287.028717 where: bonds (distance) C4'-P energy: -56.947 bonds (distance) P-C4' energy: -57.001 flat angles C4'-P-C4' energy: -60.128 flat angles P-C4'-P energy: -37.716 tors. eta vs tors. theta energy: -75.237 Dist. restrs. and SS energy: -133.200 (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: 335 Temperature: 1.050000 Total energy: -982.497553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.497553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.297553 (E_RNA) where: Base-Base interactions energy: -566.616 where: short stacking energy: -242.642 Base-Backbone interact. energy: -0.706 local terms energy: -281.975026 where: bonds (distance) C4'-P energy: -55.918 bonds (distance) P-C4' energy: -56.959 flat angles C4'-P-C4' energy: -60.497 flat angles P-C4'-P energy: -36.097 tors. eta vs tors. theta energy: -72.505 Dist. restrs. and SS energy: -133.200 (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: 335 Temperature: 1.100000 Total energy: -885.848753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.848753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.848753 (E_RNA) where: Base-Base interactions energy: -496.565 where: short stacking energy: -229.484 Base-Backbone interact. energy: -0.577 local terms energy: -253.706572 where: bonds (distance) C4'-P energy: -52.354 bonds (distance) P-C4' energy: -40.388 flat angles C4'-P-C4' energy: -57.573 flat angles P-C4'-P energy: -34.042 tors. eta vs tors. theta energy: -69.349 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -859.694133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.694133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.494133 (E_RNA) where: Base-Base interactions energy: -468.025 where: short stacking energy: -211.724 Base-Backbone interact. energy: -1.324 local terms energy: -257.145276 where: bonds (distance) C4'-P energy: -47.815 bonds (distance) P-C4' energy: -53.391 flat angles C4'-P-C4' energy: -58.979 flat angles P-C4'-P energy: -40.666 tors. eta vs tors. theta energy: -56.295 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: 7, replica: 8 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -852.540054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.540054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.340054 (E_RNA) where: Base-Base interactions energy: -468.079 where: short stacking energy: -205.462 Base-Backbone interact. energy: 1.288 local terms energy: -252.548988 where: bonds (distance) C4'-P energy: -62.377 bonds (distance) P-C4' energy: -37.408 flat angles C4'-P-C4' energy: -56.459 flat angles P-C4'-P energy: -34.287 tors. eta vs tors. theta energy: -62.019 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: 8, replica: 9 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -825.672731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.672731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.472731 (E_RNA) where: Base-Base interactions energy: -460.154 where: short stacking energy: -201.448 Base-Backbone interact. energy: -0.993 local terms energy: -231.324910 where: bonds (distance) C4'-P energy: -53.204 bonds (distance) P-C4' energy: -49.349 flat angles C4'-P-C4' energy: -38.118 flat angles P-C4'-P energy: -36.238 tors. eta vs tors. theta energy: -54.416 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -780.972601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.972601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.372601 (E_RNA) where: Base-Base interactions energy: -419.746 where: short stacking energy: -184.954 Base-Backbone interact. energy: -0.719 local terms energy: -230.907590 where: bonds (distance) C4'-P energy: -37.904 bonds (distance) P-C4' energy: -58.595 flat angles C4'-P-C4' energy: -46.428 flat angles P-C4'-P energy: -37.619 tors. eta vs tors. theta energy: -50.363 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: 10, replica: 2 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -759.808315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.808315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.208315 (E_RNA) where: Base-Base interactions energy: -422.193 where: short stacking energy: -178.202 Base-Backbone interact. energy: 0.572 local terms energy: -208.588065 where: bonds (distance) C4'-P energy: -47.899 bonds (distance) P-C4' energy: -41.744 flat angles C4'-P-C4' energy: -52.197 flat angles P-C4'-P energy: -29.068 tors. eta vs tors. theta energy: -37.680 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: 7 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -1055.967425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.967425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.967425 (E_RNA) where: Base-Base interactions energy: -609.317 where: short stacking energy: -262.649 Base-Backbone interact. energy: -0.331 local terms energy: -311.319618 where: bonds (distance) C4'-P energy: -61.252 bonds (distance) P-C4' energy: -62.551 flat angles C4'-P-C4' energy: -61.337 flat angles P-C4'-P energy: -46.916 tors. eta vs tors. theta energy: -79.264 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: 2, replica: 4 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -1079.441219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.441219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.641219 (E_RNA) where: Base-Base interactions energy: -668.297 where: short stacking energy: -252.528 Base-Backbone interact. energy: 1.972 local terms energy: -276.316635 where: bonds (distance) C4'-P energy: -54.326 bonds (distance) P-C4' energy: -50.835 flat angles C4'-P-C4' energy: -58.988 flat angles P-C4'-P energy: -41.474 tors. eta vs tors. theta energy: -70.693 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: 1 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -1052.359992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.359992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.359992 (E_RNA) where: Base-Base interactions energy: -627.554 where: short stacking energy: -257.280 Base-Backbone interact. energy: 0.815 local terms energy: -290.620228 where: bonds (distance) C4'-P energy: -56.757 bonds (distance) P-C4' energy: -56.364 flat angles C4'-P-C4' energy: -57.506 flat angles P-C4'-P energy: -37.004 tors. eta vs tors. theta energy: -82.988 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: 4, replica: 6 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -959.755282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.755282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.755282 (E_RNA) where: Base-Base interactions energy: -547.545 where: short stacking energy: -242.778 Base-Backbone interact. energy: -0.704 local terms energy: -276.506945 where: bonds (distance) C4'-P energy: -59.798 bonds (distance) P-C4' energy: -45.919 flat angles C4'-P-C4' energy: -59.511 flat angles P-C4'-P energy: -42.962 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: 5, replica: 10 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -870.440078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.440078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.440078 (E_RNA) where: Base-Base interactions energy: -487.499 where: short stacking energy: -222.077 Base-Backbone interact. energy: -0.581 local terms energy: -247.359227 where: bonds (distance) C4'-P energy: -51.129 bonds (distance) P-C4' energy: -49.016 flat angles C4'-P-C4' energy: -52.582 flat angles P-C4'-P energy: -36.928 tors. eta vs tors. theta energy: -57.705 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -861.423830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.423830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.423830 (E_RNA) where: Base-Base interactions energy: -479.907 where: short stacking energy: -223.206 Base-Backbone interact. energy: -1.420 local terms energy: -245.096925 where: bonds (distance) C4'-P energy: -45.248 bonds (distance) P-C4' energy: -51.468 flat angles C4'-P-C4' energy: -62.370 flat angles P-C4'-P energy: -28.643 tors. eta vs tors. theta energy: -57.367 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: 7, replica: 9 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -860.928159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.928159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.728159 (E_RNA) where: Base-Base interactions energy: -473.034 where: short stacking energy: -199.363 Base-Backbone interact. energy: -1.630 local terms energy: -253.063739 where: bonds (distance) C4'-P energy: -55.817 bonds (distance) P-C4' energy: -49.311 flat angles C4'-P-C4' energy: -48.622 flat angles P-C4'-P energy: -41.126 tors. eta vs tors. theta energy: -58.188 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: 8, replica: 8 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -829.691015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.691015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.491015 (E_RNA) where: Base-Base interactions energy: -458.378 where: short stacking energy: -194.660 Base-Backbone interact. energy: 1.230 local terms energy: -239.343158 where: bonds (distance) C4'-P energy: -41.186 bonds (distance) P-C4' energy: -53.506 flat angles C4'-P-C4' energy: -51.827 flat angles P-C4'-P energy: -36.079 tors. eta vs tors. theta energy: -56.745 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. 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: -821.099093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.099093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.699093 (E_RNA) where: Base-Base interactions energy: -434.200 where: short stacking energy: -184.318 Base-Backbone interact. energy: 0.348 local terms energy: -255.846885 where: bonds (distance) C4'-P energy: -55.762 bonds (distance) P-C4' energy: -52.752 flat angles C4'-P-C4' energy: -53.720 flat angles P-C4'-P energy: -40.281 tors. eta vs tors. theta energy: -53.331 Dist. restrs. and SS energy: -131.400 (S_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: 336 Temperature: 1.350000 Total energy: -785.461012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.461012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.461012 (E_RNA) where: Base-Base interactions energy: -434.619 where: short stacking energy: -182.002 Base-Backbone interact. energy: -0.389 local terms energy: -215.453281 where: bonds (distance) C4'-P energy: -40.202 bonds (distance) P-C4' energy: -50.478 flat angles C4'-P-C4' energy: -49.161 flat angles P-C4'-P energy: -27.892 tors. eta vs tors. theta energy: -47.721 Dist. restrs. and SS energy: -135.000 (S_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: 337 Temperature: 0.900000 Total energy: -1054.731346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.731346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.931346 (E_RNA) where: Base-Base interactions energy: -629.814 where: short stacking energy: -260.398 Base-Backbone interact. energy: -0.694 local terms energy: -287.424022 where: bonds (distance) C4'-P energy: -60.719 bonds (distance) P-C4' energy: -48.190 flat angles C4'-P-C4' energy: -61.916 flat angles P-C4'-P energy: -41.649 tors. eta vs tors. theta energy: -74.951 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: 2, replica: 1 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -1054.834927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.834927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.634927 (E_RNA) where: Base-Base interactions energy: -624.436 where: short stacking energy: -253.788 Base-Backbone interact. energy: -1.049 local terms energy: -296.149515 where: bonds (distance) C4'-P energy: -52.646 bonds (distance) P-C4' energy: -59.113 flat angles C4'-P-C4' energy: -66.296 flat angles P-C4'-P energy: -42.204 tors. eta vs tors. theta energy: -75.890 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: 3, replica: 4 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -1058.929210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.929210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.129210 (E_RNA) where: Base-Base interactions energy: -647.626 where: short stacking energy: -255.685 Base-Backbone interact. energy: -1.758 local terms energy: -272.744829 where: bonds (distance) C4'-P energy: -49.256 bonds (distance) P-C4' energy: -53.554 flat angles C4'-P-C4' energy: -56.872 flat angles P-C4'-P energy: -38.741 tors. eta vs tors. theta energy: -74.322 Dist. restrs. and SS energy: -136.800 (S_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: 337 Temperature: 1.050000 Total energy: -944.353132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.353132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.553132 (E_RNA) where: Base-Base interactions energy: -545.544 where: short stacking energy: -237.891 Base-Backbone interact. energy: -1.369 local terms energy: -260.639674 where: bonds (distance) C4'-P energy: -48.064 bonds (distance) P-C4' energy: -47.712 flat angles C4'-P-C4' energy: -57.758 flat angles P-C4'-P energy: -46.105 tors. eta vs tors. theta energy: -61.000 Dist. restrs. and SS energy: -136.800 (S_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: 337 Temperature: 1.100000 Total energy: -879.444654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.444654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.244654 (E_RNA) where: Base-Base interactions energy: -486.350 where: short stacking energy: -225.128 Base-Backbone interact. energy: -0.458 local terms energy: -259.437359 where: bonds (distance) C4'-P energy: -49.246 bonds (distance) P-C4' energy: -58.329 flat angles C4'-P-C4' energy: -54.399 flat angles P-C4'-P energy: -33.738 tors. eta vs tors. theta energy: -63.727 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -862.954148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.954148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.554148 (E_RNA) where: Base-Base interactions energy: -483.257 where: short stacking energy: -225.140 Base-Backbone interact. energy: -0.251 local terms energy: -248.047072 where: bonds (distance) C4'-P energy: -43.242 bonds (distance) P-C4' energy: -46.353 flat angles C4'-P-C4' energy: -53.818 flat angles P-C4'-P energy: -46.166 tors. eta vs tors. theta energy: -58.467 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: 9 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -840.338048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.338048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.738048 (E_RNA) where: Base-Base interactions energy: -462.860 where: short stacking energy: -203.997 Base-Backbone interact. energy: -0.399 local terms energy: -247.479432 where: bonds (distance) C4'-P energy: -49.567 bonds (distance) P-C4' energy: -54.570 flat angles C4'-P-C4' energy: -50.526 flat angles P-C4'-P energy: -42.107 tors. eta vs tors. theta energy: -50.709 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -794.722097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.722097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.322097 (E_RNA) where: Base-Base interactions energy: -424.331 where: short stacking energy: -190.089 Base-Backbone interact. energy: -1.315 local terms energy: -237.675771 where: bonds (distance) C4'-P energy: -47.014 bonds (distance) P-C4' energy: -54.724 flat angles C4'-P-C4' energy: -53.353 flat angles P-C4'-P energy: -41.296 tors. eta vs tors. theta energy: -41.289 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -781.471150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.471150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.671150 (E_RNA) where: Base-Base interactions energy: -424.811 where: short stacking energy: -176.285 Base-Backbone interact. energy: -0.476 local terms energy: -219.384566 where: bonds (distance) C4'-P energy: -37.879 bonds (distance) P-C4' energy: -42.525 flat angles C4'-P-C4' energy: -52.985 flat angles P-C4'-P energy: -36.047 tors. eta vs tors. theta energy: -49.948 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: 10, replica: 2 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -771.352463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.352463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.552463 (E_RNA) where: Base-Base interactions energy: -412.283 where: short stacking energy: -154.748 Base-Backbone interact. energy: -0.466 local terms energy: -221.803736 where: bonds (distance) C4'-P energy: -41.456 bonds (distance) P-C4' energy: -50.924 flat angles C4'-P-C4' energy: -48.977 flat angles P-C4'-P energy: -33.472 tors. eta vs tors. theta energy: -46.975 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: 1, replica: 1 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -1076.679017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.679017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.879017 (E_RNA) where: Base-Base interactions energy: -638.713 where: short stacking energy: -280.208 Base-Backbone interact. energy: -1.026 local terms energy: -300.139279 where: bonds (distance) C4'-P energy: -57.705 bonds (distance) P-C4' energy: -56.751 flat angles C4'-P-C4' energy: -64.724 flat angles P-C4'-P energy: -40.081 tors. eta vs tors. theta energy: -80.878 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: 7 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -1056.245335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.245335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.645335 (E_RNA) where: Base-Base interactions energy: -608.877 where: short stacking energy: -256.326 Base-Backbone interact. energy: -2.213 local terms energy: -315.556140 where: bonds (distance) C4'-P energy: -63.633 bonds (distance) P-C4' energy: -64.016 flat angles C4'-P-C4' energy: -65.740 flat angles P-C4'-P energy: -43.455 tors. eta vs tors. theta energy: -78.711 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -1049.146678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.146678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.146678 (E_RNA) where: Base-Base interactions energy: -629.882 where: short stacking energy: -253.833 Base-Backbone interact. energy: -0.144 local terms energy: -284.120759 where: bonds (distance) C4'-P energy: -49.434 bonds (distance) P-C4' energy: -55.964 flat angles C4'-P-C4' energy: -65.109 flat angles P-C4'-P energy: -41.017 tors. eta vs tors. theta energy: -72.596 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: 4, replica: 6 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -968.970881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.970881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.570881 (E_RNA) where: Base-Base interactions energy: -561.929 where: short stacking energy: -249.915 Base-Backbone interact. energy: 0.259 local terms energy: -275.900854 where: bonds (distance) C4'-P energy: -52.937 bonds (distance) P-C4' energy: -51.589 flat angles C4'-P-C4' energy: -55.303 flat angles P-C4'-P energy: -41.748 tors. eta vs tors. theta energy: -74.324 Dist. restrs. and SS energy: -131.400 (S_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: 338 Temperature: 1.100000 Total energy: -898.232953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.232953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.232953 (E_RNA) where: Base-Base interactions energy: -504.393 where: short stacking energy: -216.294 Base-Backbone interact. energy: -0.067 local terms energy: -258.772347 where: bonds (distance) C4'-P energy: -58.280 bonds (distance) P-C4' energy: -40.749 flat angles C4'-P-C4' energy: -66.403 flat angles P-C4'-P energy: -33.258 tors. eta vs tors. theta energy: -60.083 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: 6, replica: 5 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -864.119413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.119413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.319413 (E_RNA) where: Base-Base interactions energy: -480.346 where: short stacking energy: -210.113 Base-Backbone interact. energy: -0.617 local terms energy: -246.357014 where: bonds (distance) C4'-P energy: -40.890 bonds (distance) P-C4' energy: -50.673 flat angles C4'-P-C4' energy: -50.356 flat angles P-C4'-P energy: -41.257 tors. eta vs tors. theta energy: -63.181 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: 7, replica: 9 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -802.043636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.043636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.843636 (E_RNA) where: Base-Base interactions energy: -434.111 where: short stacking energy: -191.225 Base-Backbone interact. energy: 0.233 local terms energy: -234.965596 where: bonds (distance) C4'-P energy: -44.619 bonds (distance) P-C4' energy: -51.963 flat angles C4'-P-C4' energy: -49.530 flat angles P-C4'-P energy: -31.293 tors. eta vs tors. theta energy: -57.560 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: 8, replica: 8 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -785.875002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.875002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.675002 (E_RNA) where: Base-Base interactions energy: -431.307 where: short stacking energy: -178.118 Base-Backbone interact. energy: -0.179 local terms energy: -221.189052 where: bonds (distance) C4'-P energy: -49.612 bonds (distance) P-C4' energy: -28.914 flat angles C4'-P-C4' energy: -61.356 flat angles P-C4'-P energy: -29.759 tors. eta vs tors. theta energy: -51.550 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: 2 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -762.886585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.886585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.686585 (E_RNA) where: Base-Base interactions energy: -409.353 where: short stacking energy: -160.274 Base-Backbone interact. energy: -0.705 local terms energy: -219.628583 where: bonds (distance) C4'-P energy: -52.226 bonds (distance) P-C4' energy: -45.908 flat angles C4'-P-C4' energy: -49.705 flat angles P-C4'-P energy: -35.030 tors. eta vs tors. theta energy: -36.759 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -753.928209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.928209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.728209 (E_RNA) where: Base-Base interactions energy: -408.163 where: short stacking energy: -175.890 Base-Backbone interact. energy: -0.811 local terms energy: -211.753669 where: bonds (distance) C4'-P energy: -35.572 bonds (distance) P-C4' energy: -46.698 flat angles C4'-P-C4' energy: -57.246 flat angles P-C4'-P energy: -25.611 tors. eta vs tors. theta energy: -46.627 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: 1 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -1088.333781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.333781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.533781 (E_RNA) where: Base-Base interactions energy: -646.580 where: short stacking energy: -272.363 Base-Backbone interact. energy: -1.235 local terms energy: -303.718716 where: bonds (distance) C4'-P energy: -60.065 bonds (distance) P-C4' energy: -58.453 flat angles C4'-P-C4' energy: -65.629 flat angles P-C4'-P energy: -36.875 tors. eta vs tors. theta energy: -82.696 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: 2, replica: 4 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -1072.432948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.432948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.632948 (E_RNA) where: Base-Base interactions energy: -652.246 where: short stacking energy: -252.608 Base-Backbone interact. energy: -1.064 local terms energy: -282.323421 where: bonds (distance) C4'-P energy: -50.640 bonds (distance) P-C4' energy: -54.667 flat angles C4'-P-C4' energy: -60.461 flat angles P-C4'-P energy: -45.725 tors. eta vs tors. theta energy: -70.830 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: 3, replica: 7 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -1015.348332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.348332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.548332 (E_RNA) where: Base-Base interactions energy: -596.849 where: short stacking energy: -253.974 Base-Backbone interact. energy: -0.357 local terms energy: -281.342228 where: bonds (distance) C4'-P energy: -51.498 bonds (distance) P-C4' energy: -54.733 flat angles C4'-P-C4' energy: -58.999 flat angles P-C4'-P energy: -37.524 tors. eta vs tors. theta energy: -78.589 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: 4, replica: 6 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -975.740156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.740156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.340156 (E_RNA) where: Base-Base interactions energy: -557.387 where: short stacking energy: -258.646 Base-Backbone interact. energy: -1.069 local terms energy: -285.883211 where: bonds (distance) C4'-P energy: -45.808 bonds (distance) P-C4' energy: -56.643 flat angles C4'-P-C4' energy: -63.843 flat angles P-C4'-P energy: -39.325 tors. eta vs tors. theta energy: -80.264 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: 5, replica: 10 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -857.916867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.916867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.716867 (E_RNA) where: Base-Base interactions energy: -466.425 where: short stacking energy: -219.348 Base-Backbone interact. energy: -0.795 local terms energy: -257.496974 where: bonds (distance) C4'-P energy: -42.186 bonds (distance) P-C4' energy: -53.788 flat angles C4'-P-C4' energy: -62.265 flat angles P-C4'-P energy: -38.809 tors. eta vs tors. theta energy: -60.449 Dist. restrs. and SS energy: -133.200 (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: 339 Temperature: 1.150000 Total energy: -838.231059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.231059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.431059 (E_RNA) where: Base-Base interactions energy: -451.466 where: short stacking energy: -205.109 Base-Backbone interact. energy: -0.924 local terms energy: -249.040182 where: bonds (distance) C4'-P energy: -47.541 bonds (distance) P-C4' energy: -52.618 flat angles C4'-P-C4' energy: -56.563 flat angles P-C4'-P energy: -30.643 tors. eta vs tors. theta energy: -61.676 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -856.374519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.374519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.574519 (E_RNA) where: Base-Base interactions energy: -476.636 where: short stacking energy: -205.767 Base-Backbone interact. energy: -1.325 local terms energy: -241.613507 where: bonds (distance) C4'-P energy: -50.503 bonds (distance) P-C4' energy: -47.553 flat angles C4'-P-C4' energy: -52.536 flat angles P-C4'-P energy: -29.695 tors. eta vs tors. theta energy: -61.327 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: 8, replica: 8 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -812.786077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.786077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.186077 (E_RNA) where: Base-Base interactions energy: -460.613 where: short stacking energy: -187.648 Base-Backbone interact. energy: 0.831 local terms energy: -223.404759 where: bonds (distance) C4'-P energy: -26.376 bonds (distance) P-C4' energy: -55.836 flat angles C4'-P-C4' energy: -57.089 flat angles P-C4'-P energy: -31.379 tors. eta vs tors. theta energy: -52.726 Dist. restrs. and SS energy: -129.600 (S_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: 339 Temperature: 1.300000 Total energy: -783.288552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.288552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.288552 (E_RNA) where: Base-Base interactions energy: -431.122 where: short stacking energy: -160.705 Base-Backbone interact. energy: 1.909 local terms energy: -219.075707 where: bonds (distance) C4'-P energy: -53.830 bonds (distance) P-C4' energy: -51.219 flat angles C4'-P-C4' energy: -50.269 flat angles P-C4'-P energy: -32.131 tors. eta vs tors. theta energy: -31.627 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -762.390923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.390923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.190923 (E_RNA) where: Base-Base interactions energy: -403.255 where: short stacking energy: -175.274 Base-Backbone interact. energy: 0.371 local terms energy: -226.306189 where: bonds (distance) C4'-P energy: -45.896 bonds (distance) P-C4' energy: -48.443 flat angles C4'-P-C4' energy: -46.980 flat angles P-C4'-P energy: -26.740 tors. eta vs tors. theta energy: -58.247 Dist. restrs. and SS energy: -133.200 (S_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: 340 Temperature: 0.900000 Total energy: -1079.901970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.901970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.901970 (E_RNA) where: Base-Base interactions energy: -632.108 where: short stacking energy: -272.394 Base-Backbone interact. energy: -3.155 local terms energy: -309.639566 where: bonds (distance) C4'-P energy: -59.297 bonds (distance) P-C4' energy: -60.871 flat angles C4'-P-C4' energy: -67.537 flat angles P-C4'-P energy: -40.368 tors. eta vs tors. theta energy: -81.568 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: 2, replica: 4 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -1072.710008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.710008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.910008 (E_RNA) where: Base-Base interactions energy: -644.004 where: short stacking energy: -248.327 Base-Backbone interact. energy: -0.242 local terms energy: -291.663649 where: bonds (distance) C4'-P energy: -58.594 bonds (distance) P-C4' energy: -58.331 flat angles C4'-P-C4' energy: -63.677 flat angles P-C4'-P energy: -39.123 tors. eta vs tors. theta energy: -71.939 Dist. restrs. and SS energy: -136.800 (S_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: 340 Temperature: 1.000000 Total energy: -983.754984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.754984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.754984 (E_RNA) where: Base-Base interactions energy: -563.894 where: short stacking energy: -252.486 Base-Backbone interact. energy: -1.095 local terms energy: -283.765610 where: bonds (distance) C4'-P energy: -54.323 bonds (distance) P-C4' energy: -55.810 flat angles C4'-P-C4' energy: -59.151 flat angles P-C4'-P energy: -38.408 tors. eta vs tors. theta energy: -76.074 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: 4, replica: 7 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -995.409052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.409052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.409052 (E_RNA) where: Base-Base interactions energy: -585.266 where: short stacking energy: -237.099 Base-Backbone interact. energy: -0.969 local terms energy: -274.174117 where: bonds (distance) C4'-P energy: -44.227 bonds (distance) P-C4' energy: -60.097 flat angles C4'-P-C4' energy: -57.793 flat angles P-C4'-P energy: -39.513 tors. eta vs tors. theta energy: -72.545 Dist. restrs. and SS energy: -135.000 (S_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: 340 Temperature: 1.100000 Total energy: -889.046626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.046626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.246626 (E_RNA) where: Base-Base interactions energy: -490.140 where: short stacking energy: -218.847 Base-Backbone interact. energy: 2.148 local terms energy: -264.254363 where: bonds (distance) C4'-P energy: -56.262 bonds (distance) P-C4' energy: -49.714 flat angles C4'-P-C4' energy: -52.787 flat angles P-C4'-P energy: -34.534 tors. eta vs tors. theta energy: -70.958 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: 6, replica: 9 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -853.055067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.055067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.855067 (E_RNA) where: Base-Base interactions energy: -452.384 where: short stacking energy: -195.985 Base-Backbone interact. energy: -2.989 local terms energy: -264.482174 where: bonds (distance) C4'-P energy: -40.699 bonds (distance) P-C4' energy: -63.439 flat angles C4'-P-C4' energy: -60.934 flat angles P-C4'-P energy: -34.453 tors. eta vs tors. theta energy: -64.957 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: 7, replica: 5 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -836.116092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.116092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.116092 (E_RNA) where: Base-Base interactions energy: -470.697 where: short stacking energy: -208.053 Base-Backbone interact. energy: 1.015 local terms energy: -231.434103 where: bonds (distance) C4'-P energy: -47.818 bonds (distance) P-C4' energy: -52.014 flat angles C4'-P-C4' energy: -55.002 flat angles P-C4'-P energy: -25.867 tors. eta vs tors. theta energy: -50.733 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -781.712052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.712052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.312052 (E_RNA) where: Base-Base interactions energy: -431.530 where: short stacking energy: -178.800 Base-Backbone interact. energy: -0.215 local terms energy: -218.567781 where: bonds (distance) C4'-P energy: -42.202 bonds (distance) P-C4' energy: -40.663 flat angles C4'-P-C4' energy: -52.681 flat angles P-C4'-P energy: -31.460 tors. eta vs tors. theta energy: -51.562 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -784.814851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.814851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.614851 (E_RNA) where: Base-Base interactions energy: -420.060 where: short stacking energy: -178.825 Base-Backbone interact. energy: 0.651 local terms energy: -232.205083 where: bonds (distance) C4'-P energy: -49.446 bonds (distance) P-C4' energy: -49.903 flat angles C4'-P-C4' energy: -46.103 flat angles P-C4'-P energy: -35.004 tors. eta vs tors. theta energy: -51.750 Dist. restrs. and SS energy: -133.200 (S_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: 340 Temperature: 1.350000 Total energy: -736.909543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.909543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.509543 (E_RNA) where: Base-Base interactions energy: -395.944 where: short stacking energy: -161.070 Base-Backbone interact. energy: -0.459 local terms energy: -209.106828 where: bonds (distance) C4'-P energy: -37.124 bonds (distance) P-C4' energy: -42.103 flat angles C4'-P-C4' energy: -56.013 flat angles P-C4'-P energy: -32.128 tors. eta vs tors. theta energy: -41.740 Dist. restrs. and SS energy: -131.400 (S_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: 341 Temperature: 0.900000 Total energy: -1057.860533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.860533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.060533 (E_RNA) where: Base-Base interactions energy: -631.950 where: short stacking energy: -272.114 Base-Backbone interact. energy: -0.252 local terms energy: -288.858764 where: bonds (distance) C4'-P energy: -59.092 bonds (distance) P-C4' energy: -54.261 flat angles C4'-P-C4' energy: -55.552 flat angles P-C4'-P energy: -41.674 tors. eta vs tors. theta energy: -78.280 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -1087.332039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.332039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.132039 (E_RNA) where: Base-Base interactions energy: -665.808 where: short stacking energy: -257.631 Base-Backbone interact. energy: -0.342 local terms energy: -287.981672 where: bonds (distance) C4'-P energy: -61.336 bonds (distance) P-C4' energy: -66.290 flat angles C4'-P-C4' energy: -50.838 flat angles P-C4'-P energy: -39.921 tors. eta vs tors. theta energy: -69.597 Dist. restrs. and SS energy: -133.200 (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: 341 Temperature: 1.000000 Total energy: -994.676410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.676410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.876410 (E_RNA) where: Base-Base interactions energy: -582.706 where: short stacking energy: -255.794 Base-Backbone interact. energy: -0.252 local terms energy: -274.918572 where: bonds (distance) C4'-P energy: -50.537 bonds (distance) P-C4' energy: -56.875 flat angles C4'-P-C4' energy: -53.817 flat angles P-C4'-P energy: -35.528 tors. eta vs tors. theta energy: -78.161 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: 4, replica: 7 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -952.149740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.149740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.149740 (E_RNA) where: Base-Base interactions energy: -560.597 where: short stacking energy: -245.633 Base-Backbone interact. energy: 2.154 local terms energy: -258.706297 where: bonds (distance) C4'-P energy: -55.459 bonds (distance) P-C4' energy: -46.144 flat angles C4'-P-C4' energy: -51.585 flat angles P-C4'-P energy: -32.895 tors. eta vs tors. theta energy: -72.623 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: 5, replica: 10 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -863.314594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.314594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.314594 (E_RNA) where: Base-Base interactions energy: -477.686 where: short stacking energy: -208.383 Base-Backbone interact. energy: -0.543 local terms energy: -250.085831 where: bonds (distance) C4'-P energy: -53.949 bonds (distance) P-C4' energy: -41.383 flat angles C4'-P-C4' energy: -54.983 flat angles P-C4'-P energy: -37.467 tors. eta vs tors. theta energy: -62.304 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: 9 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -850.298410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.298410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.498410 (E_RNA) where: Base-Base interactions energy: -461.312 where: short stacking energy: -192.369 Base-Backbone interact. energy: -0.740 local terms energy: -260.446286 where: bonds (distance) C4'-P energy: -60.117 bonds (distance) P-C4' energy: -58.568 flat angles C4'-P-C4' energy: -49.572 flat angles P-C4'-P energy: -36.406 tors. eta vs tors. theta energy: -55.783 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: 5 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -843.935428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.935428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.735428 (E_RNA) where: Base-Base interactions energy: -474.228 where: short stacking energy: -213.439 Base-Backbone interact. energy: -1.045 local terms energy: -235.461600 where: bonds (distance) C4'-P energy: -45.905 bonds (distance) P-C4' energy: -52.759 flat angles C4'-P-C4' energy: -45.551 flat angles P-C4'-P energy: -35.530 tors. eta vs tors. theta energy: -55.716 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: 8, replica: 3 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -797.351244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.351244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.551244 (E_RNA) where: Base-Base interactions energy: -444.963 where: short stacking energy: -204.398 Base-Backbone interact. energy: -0.444 local terms energy: -215.143357 where: bonds (distance) C4'-P energy: -36.976 bonds (distance) P-C4' energy: -50.797 flat angles C4'-P-C4' energy: -51.229 flat angles P-C4'-P energy: -27.686 tors. eta vs tors. theta energy: -48.455 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: 9, replica: 8 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -783.626357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.626357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.826357 (E_RNA) where: Base-Base interactions energy: -423.338 where: short stacking energy: -171.660 Base-Backbone interact. energy: 1.350 local terms energy: -224.837436 where: bonds (distance) C4'-P energy: -51.127 bonds (distance) P-C4' energy: -44.289 flat angles C4'-P-C4' energy: -43.553 flat angles P-C4'-P energy: -30.191 tors. eta vs tors. theta energy: -55.677 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: 10, replica: 2 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -759.985061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.985061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.185061 (E_RNA) where: Base-Base interactions energy: -425.716 where: short stacking energy: -171.525 Base-Backbone interact. energy: 5.408 local terms energy: -202.877136 where: bonds (distance) C4'-P energy: -41.316 bonds (distance) P-C4' energy: -41.180 flat angles C4'-P-C4' energy: -38.761 flat angles P-C4'-P energy: -33.280 tors. eta vs tors. theta energy: -48.341 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -1097.518876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.518876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.718876 (E_RNA) where: Base-Base interactions energy: -684.518 where: short stacking energy: -260.456 Base-Backbone interact. energy: 0.196 local terms energy: -276.396363 where: bonds (distance) C4'-P energy: -52.937 bonds (distance) P-C4' energy: -60.169 flat angles C4'-P-C4' energy: -52.511 flat angles P-C4'-P energy: -40.030 tors. eta vs tors. theta energy: -70.749 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -1055.456730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.456730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.456730 (E_RNA) where: Base-Base interactions energy: -634.067 where: short stacking energy: -255.402 Base-Backbone interact. energy: 7.084 local terms energy: -293.473976 where: bonds (distance) C4'-P energy: -59.203 bonds (distance) P-C4' energy: -46.555 flat angles C4'-P-C4' energy: -63.644 flat angles P-C4'-P energy: -43.295 tors. eta vs tors. theta energy: -80.777 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: 3, replica: 6 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -995.890648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.890648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.690648 (E_RNA) where: Base-Base interactions energy: -565.495 where: short stacking energy: -257.920 Base-Backbone interact. energy: -0.471 local terms energy: -296.725144 where: bonds (distance) C4'-P energy: -45.392 bonds (distance) P-C4' energy: -66.594 flat angles C4'-P-C4' energy: -62.538 flat angles P-C4'-P energy: -44.384 tors. eta vs tors. theta energy: -77.817 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: 4, replica: 7 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -943.844581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.844581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.844581 (E_RNA) where: Base-Base interactions energy: -541.782 where: short stacking energy: -225.939 Base-Backbone interact. energy: -1.412 local terms energy: -265.650110 where: bonds (distance) C4'-P energy: -53.498 bonds (distance) P-C4' energy: -50.063 flat angles C4'-P-C4' energy: -54.355 flat angles P-C4'-P energy: -42.007 tors. eta vs tors. theta energy: -65.727 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: 5, replica: 10 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -873.949080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.949080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.949080 (E_RNA) where: Base-Base interactions energy: -481.378 where: short stacking energy: -221.023 Base-Backbone interact. energy: -1.432 local terms energy: -256.139508 where: bonds (distance) C4'-P energy: -47.937 bonds (distance) P-C4' energy: -54.049 flat angles C4'-P-C4' energy: -57.538 flat angles P-C4'-P energy: -38.757 tors. eta vs tors. theta energy: -57.858 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -868.617725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.617725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.417725 (E_RNA) where: Base-Base interactions energy: -489.440 where: short stacking energy: -219.449 Base-Backbone interact. energy: -0.934 local terms energy: -245.044007 where: bonds (distance) C4'-P energy: -41.195 bonds (distance) P-C4' energy: -55.982 flat angles C4'-P-C4' energy: -47.783 flat angles P-C4'-P energy: -38.034 tors. eta vs tors. theta energy: -62.050 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -844.238789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.238789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.638789 (E_RNA) where: Base-Base interactions energy: -474.492 where: short stacking energy: -198.058 Base-Backbone interact. energy: -2.027 local terms energy: -238.118856 where: bonds (distance) C4'-P energy: -48.840 bonds (distance) P-C4' energy: -45.461 flat angles C4'-P-C4' energy: -46.980 flat angles P-C4'-P energy: -42.202 tors. eta vs tors. theta energy: -54.635 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -785.045573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.045573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.645573 (E_RNA) where: Base-Base interactions energy: -409.466 where: short stacking energy: -179.018 Base-Backbone interact. energy: 0.343 local terms energy: -244.522111 where: bonds (distance) C4'-P energy: -53.757 bonds (distance) P-C4' energy: -51.059 flat angles C4'-P-C4' energy: -54.682 flat angles P-C4'-P energy: -39.068 tors. eta vs tors. theta energy: -45.957 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: 9, replica: 2 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -760.133924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.133924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.333924 (E_RNA) where: Base-Base interactions energy: -424.614 where: short stacking energy: -179.938 Base-Backbone interact. energy: 5.044 local terms energy: -203.764124 where: bonds (distance) C4'-P energy: -37.166 bonds (distance) P-C4' energy: -43.072 flat angles C4'-P-C4' energy: -57.406 flat angles P-C4'-P energy: -17.487 tors. eta vs tors. theta energy: -48.634 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: 10, replica: 8 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -748.020350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.020350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.020350 (E_RNA) where: Base-Base interactions energy: -408.955 where: short stacking energy: -174.669 Base-Backbone interact. energy: -0.453 local terms energy: -203.612154 where: bonds (distance) C4'-P energy: -44.074 bonds (distance) P-C4' energy: -53.478 flat angles C4'-P-C4' energy: -35.716 flat angles P-C4'-P energy: -33.404 tors. eta vs tors. theta energy: -36.940 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -1099.317428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.317428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.517428 (E_RNA) where: Base-Base interactions energy: -685.265 where: short stacking energy: -247.515 Base-Backbone interact. energy: -1.622 local terms energy: -275.630247 where: bonds (distance) C4'-P energy: -58.050 bonds (distance) P-C4' energy: -51.896 flat angles C4'-P-C4' energy: -57.352 flat angles P-C4'-P energy: -35.652 tors. eta vs tors. theta energy: -72.681 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: 2, replica: 6 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -1006.551616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.551616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.751616 (E_RNA) where: Base-Base interactions energy: -590.961 where: short stacking energy: -266.033 Base-Backbone interact. energy: -0.664 local terms energy: -278.126449 where: bonds (distance) C4'-P energy: -44.281 bonds (distance) P-C4' energy: -58.365 flat angles C4'-P-C4' energy: -59.355 flat angles P-C4'-P energy: -43.887 tors. eta vs tors. theta energy: -72.238 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: 3, replica: 1 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -1050.076844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.076844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.876844 (E_RNA) where: Base-Base interactions energy: -619.580 where: short stacking energy: -256.580 Base-Backbone interact. energy: -0.198 local terms energy: -297.098422 where: bonds (distance) C4'-P energy: -53.715 bonds (distance) P-C4' energy: -62.668 flat angles C4'-P-C4' energy: -60.577 flat angles P-C4'-P energy: -46.613 tors. eta vs tors. theta energy: -73.525 Dist. restrs. and SS energy: -133.200 (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: 343 Temperature: 1.050000 Total energy: -939.253511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.253511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.453511 (E_RNA) where: Base-Base interactions energy: -544.607 where: short stacking energy: -226.936 Base-Backbone interact. energy: -0.917 local terms energy: -256.929714 where: bonds (distance) C4'-P energy: -44.349 bonds (distance) P-C4' energy: -54.768 flat angles C4'-P-C4' energy: -61.129 flat angles P-C4'-P energy: -36.265 tors. eta vs tors. theta energy: -60.419 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: 5, replica: 10 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -873.230979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.230979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.230979 (E_RNA) where: Base-Base interactions energy: -475.070 where: short stacking energy: -210.118 Base-Backbone interact. energy: -1.195 local terms energy: -261.965897 where: bonds (distance) C4'-P energy: -41.964 bonds (distance) P-C4' energy: -56.144 flat angles C4'-P-C4' energy: -58.641 flat angles P-C4'-P energy: -40.715 tors. eta vs tors. theta energy: -64.502 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: 6, replica: 5 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -856.398273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.398273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.398273 (E_RNA) where: Base-Base interactions energy: -476.805 where: short stacking energy: -211.662 Base-Backbone interact. energy: 0.338 local terms energy: -244.930829 where: bonds (distance) C4'-P energy: -30.060 bonds (distance) P-C4' energy: -66.082 flat angles C4'-P-C4' energy: -53.255 flat angles P-C4'-P energy: -31.431 tors. eta vs tors. theta energy: -64.103 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: 7, replica: 9 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -853.355777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.355777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.155777 (E_RNA) where: Base-Base interactions energy: -482.274 where: short stacking energy: -218.643 Base-Backbone interact. energy: 0.566 local terms energy: -238.447999 where: bonds (distance) C4'-P energy: -47.868 bonds (distance) P-C4' energy: -33.725 flat angles C4'-P-C4' energy: -51.579 flat angles P-C4'-P energy: -39.635 tors. eta vs tors. theta energy: -65.641 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: 8, replica: 2 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -762.018529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.018529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.818529 (E_RNA) where: Base-Base interactions energy: -414.680 where: short stacking energy: -181.220 Base-Backbone interact. energy: 0.543 local terms energy: -214.681560 where: bonds (distance) C4'-P energy: -43.768 bonds (distance) P-C4' energy: -52.734 flat angles C4'-P-C4' energy: -45.107 flat angles P-C4'-P energy: -30.672 tors. eta vs tors. theta energy: -42.401 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: 9, replica: 3 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -752.540500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.540500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.740500 (E_RNA) where: Base-Base interactions energy: -388.949 where: short stacking energy: -172.479 Base-Backbone interact. energy: -0.634 local terms energy: -235.158016 where: bonds (distance) C4'-P energy: -39.040 bonds (distance) P-C4' energy: -48.356 flat angles C4'-P-C4' energy: -65.596 flat angles P-C4'-P energy: -39.367 tors. eta vs tors. theta energy: -42.799 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: 343 Temperature: 1.350000 Total energy: -746.258938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.258938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.058938 (E_RNA) where: Base-Base interactions energy: -418.087 where: short stacking energy: -173.319 Base-Backbone interact. energy: -1.760 local terms energy: -193.211886 where: bonds (distance) C4'-P energy: -29.160 bonds (distance) P-C4' energy: -43.826 flat angles C4'-P-C4' energy: -45.166 flat angles P-C4'-P energy: -31.734 tors. eta vs tors. theta energy: -43.326 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: 1, replica: 4 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -1099.019022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.019022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.219022 (E_RNA) where: Base-Base interactions energy: -669.823 where: short stacking energy: -253.734 Base-Backbone interact. energy: -1.766 local terms energy: -290.629887 where: bonds (distance) C4'-P energy: -65.046 bonds (distance) P-C4' energy: -59.473 flat angles C4'-P-C4' energy: -61.988 flat angles P-C4'-P energy: -32.177 tors. eta vs tors. theta energy: -71.946 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: 6 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -1002.650118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.650118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.450118 (E_RNA) where: Base-Base interactions energy: -589.969 where: short stacking energy: -238.112 Base-Backbone interact. energy: -1.774 local terms energy: -277.707523 where: bonds (distance) C4'-P energy: -64.929 bonds (distance) P-C4' energy: -56.883 flat angles C4'-P-C4' energy: -52.236 flat angles P-C4'-P energy: -34.389 tors. eta vs tors. theta energy: -69.270 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: 3, replica: 1 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -1033.752880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.752880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.752880 (E_RNA) where: Base-Base interactions energy: -621.291 where: short stacking energy: -260.243 Base-Backbone interact. energy: -1.760 local terms energy: -275.701595 where: bonds (distance) C4'-P energy: -48.598 bonds (distance) P-C4' energy: -54.541 flat angles C4'-P-C4' energy: -57.760 flat angles P-C4'-P energy: -38.787 tors. eta vs tors. theta energy: -76.016 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: 4, replica: 7 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -972.605496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.605496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.405496 (E_RNA) where: Base-Base interactions energy: -569.443 where: short stacking energy: -249.166 Base-Backbone interact. energy: 0.154 local terms energy: -270.117165 where: bonds (distance) C4'-P energy: -53.579 bonds (distance) P-C4' energy: -46.605 flat angles C4'-P-C4' energy: -56.734 flat angles P-C4'-P energy: -43.263 tors. eta vs tors. theta energy: -69.937 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: 5, replica: 10 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -850.870348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.870348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.070348 (E_RNA) where: Base-Base interactions energy: -462.989 where: short stacking energy: -210.043 Base-Backbone interact. energy: -1.068 local terms energy: -250.012430 where: bonds (distance) C4'-P energy: -49.464 bonds (distance) P-C4' energy: -52.300 flat angles C4'-P-C4' energy: -58.542 flat angles P-C4'-P energy: -34.106 tors. eta vs tors. theta energy: -55.600 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -861.528168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.528168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.328168 (E_RNA) where: Base-Base interactions energy: -484.448 where: short stacking energy: -214.475 Base-Backbone interact. energy: 0.922 local terms energy: -244.801664 where: bonds (distance) C4'-P energy: -47.649 bonds (distance) P-C4' energy: -50.044 flat angles C4'-P-C4' energy: -50.815 flat angles P-C4'-P energy: -41.809 tors. eta vs tors. theta energy: -54.484 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: 9 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -828.853804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.853804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.853804 (E_RNA) where: Base-Base interactions energy: -446.738 where: short stacking energy: -194.229 Base-Backbone interact. energy: -0.524 local terms energy: -246.592739 where: bonds (distance) C4'-P energy: -41.401 bonds (distance) P-C4' energy: -44.053 flat angles C4'-P-C4' energy: -57.113 flat angles P-C4'-P energy: -42.419 tors. eta vs tors. theta energy: -61.606 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: 8, replica: 2 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -778.714282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.714282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.714282 (E_RNA) where: Base-Base interactions energy: -420.909 where: short stacking energy: -182.404 Base-Backbone interact. energy: 0.615 local terms energy: -223.420575 where: bonds (distance) C4'-P energy: -53.855 bonds (distance) P-C4' energy: -43.373 flat angles C4'-P-C4' energy: -52.460 flat angles P-C4'-P energy: -26.670 tors. eta vs tors. theta energy: -47.063 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: 9, replica: 8 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -759.464052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.464052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.664052 (E_RNA) where: Base-Base interactions energy: -415.144 where: short stacking energy: -164.635 Base-Backbone interact. energy: -1.892 local terms energy: -205.628369 where: bonds (distance) C4'-P energy: -53.965 bonds (distance) P-C4' energy: -43.399 flat angles C4'-P-C4' energy: -46.976 flat angles P-C4'-P energy: -23.830 tors. eta vs tors. theta energy: -37.458 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: 10, replica: 3 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -725.608288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.608288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.208288 (E_RNA) where: Base-Base interactions energy: -402.640 where: short stacking energy: -163.156 Base-Backbone interact. energy: -1.412 local terms energy: -190.156581 where: bonds (distance) C4'-P energy: -37.521 bonds (distance) P-C4' energy: -42.204 flat angles C4'-P-C4' energy: -45.641 flat angles P-C4'-P energy: -27.433 tors. eta vs tors. theta energy: -37.358 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: 1, replica: 4 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -1091.282180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.282180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.282180 (E_RNA) where: Base-Base interactions energy: -673.680 where: short stacking energy: -266.426 Base-Backbone interact. energy: 1.152 local terms energy: -283.755028 where: bonds (distance) C4'-P energy: -52.606 bonds (distance) P-C4' energy: -52.909 flat angles C4'-P-C4' energy: -62.802 flat angles P-C4'-P energy: -42.931 tors. eta vs tors. theta energy: -72.508 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -1057.878397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.878397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.678397 (E_RNA) where: Base-Base interactions energy: -638.504 where: short stacking energy: -254.586 Base-Backbone interact. energy: 0.226 local terms energy: -286.400902 where: bonds (distance) C4'-P energy: -53.110 bonds (distance) P-C4' energy: -59.130 flat angles C4'-P-C4' energy: -67.411 flat angles P-C4'-P energy: -31.806 tors. eta vs tors. theta energy: -74.944 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: 3, replica: 6 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -984.356515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.356515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.756515 (E_RNA) where: Base-Base interactions energy: -572.191 where: short stacking energy: -245.424 Base-Backbone interact. energy: -0.259 local terms energy: -282.306820 where: bonds (distance) C4'-P energy: -49.759 bonds (distance) P-C4' energy: -54.494 flat angles C4'-P-C4' energy: -64.196 flat angles P-C4'-P energy: -42.843 tors. eta vs tors. theta energy: -71.015 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -953.217967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.217967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.417967 (E_RNA) where: Base-Base interactions energy: -549.484 where: short stacking energy: -243.692 Base-Backbone interact. energy: -2.490 local terms energy: -264.443715 where: bonds (distance) C4'-P energy: -41.557 bonds (distance) P-C4' energy: -49.451 flat angles C4'-P-C4' energy: -64.531 flat angles P-C4'-P energy: -45.630 tors. eta vs tors. theta energy: -63.274 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: 5, replica: 10 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -893.550187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.550187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.550187 (E_RNA) where: Base-Base interactions energy: -499.593 where: short stacking energy: -216.543 Base-Backbone interact. energy: -1.474 local terms energy: -257.483036 where: bonds (distance) C4'-P energy: -52.731 bonds (distance) P-C4' energy: -51.864 flat angles C4'-P-C4' energy: -63.505 flat angles P-C4'-P energy: -30.866 tors. eta vs tors. theta energy: -58.517 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -855.759251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.759251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.759251 (E_RNA) where: Base-Base interactions energy: -479.395 where: short stacking energy: -213.437 Base-Backbone interact. energy: 3.085 local terms energy: -253.449435 where: bonds (distance) C4'-P energy: -43.733 bonds (distance) P-C4' energy: -50.287 flat angles C4'-P-C4' energy: -63.457 flat angles P-C4'-P energy: -36.932 tors. eta vs tors. theta energy: -59.039 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: 9 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -862.392445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.392445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.592445 (E_RNA) where: Base-Base interactions energy: -477.953 where: short stacking energy: -219.712 Base-Backbone interact. energy: 1.122 local terms energy: -248.761543 where: bonds (distance) C4'-P energy: -53.951 bonds (distance) P-C4' energy: -34.964 flat angles C4'-P-C4' energy: -56.906 flat angles P-C4'-P energy: -39.963 tors. eta vs tors. theta energy: -62.979 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -803.263289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.263289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.863289 (E_RNA) where: Base-Base interactions energy: -435.391 where: short stacking energy: -179.911 Base-Backbone interact. energy: -2.299 local terms energy: -234.173058 where: bonds (distance) C4'-P energy: -48.396 bonds (distance) P-C4' energy: -48.928 flat angles C4'-P-C4' energy: -55.520 flat angles P-C4'-P energy: -39.368 tors. eta vs tors. theta energy: -41.961 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: 2 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -772.030460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.030460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.830460 (E_RNA) where: Base-Base interactions energy: -412.006 where: short stacking energy: -181.392 Base-Backbone interact. energy: -0.707 local terms energy: -226.117100 where: bonds (distance) C4'-P energy: -47.232 bonds (distance) P-C4' energy: -53.468 flat angles C4'-P-C4' energy: -54.331 flat angles P-C4'-P energy: -23.748 tors. eta vs tors. theta energy: -47.339 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: 10, replica: 3 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -733.861725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.861725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.661725 (E_RNA) where: Base-Base interactions energy: -416.298 where: short stacking energy: -172.962 Base-Backbone interact. energy: -0.183 local terms energy: -184.180696 where: bonds (distance) C4'-P energy: -25.371 bonds (distance) P-C4' energy: -42.612 flat angles C4'-P-C4' energy: -49.877 flat angles P-C4'-P energy: -26.599 tors. eta vs tors. theta energy: -39.721 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -1097.292630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.292630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.892630 (E_RNA) where: Base-Base interactions energy: -667.630 where: short stacking energy: -259.972 Base-Backbone interact. energy: -1.936 local terms energy: -296.325637 where: bonds (distance) C4'-P energy: -60.038 bonds (distance) P-C4' energy: -58.936 flat angles C4'-P-C4' energy: -64.157 flat angles P-C4'-P energy: -40.653 tors. eta vs tors. theta energy: -72.541 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: 2, replica: 1 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -1057.103364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.103364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.703364 (E_RNA) where: Base-Base interactions energy: -612.649 where: short stacking energy: -265.209 Base-Backbone interact. energy: -1.620 local terms energy: -311.434373 where: bonds (distance) C4'-P energy: -56.662 bonds (distance) P-C4' energy: -64.166 flat angles C4'-P-C4' energy: -64.170 flat angles P-C4'-P energy: -46.359 tors. eta vs tors. theta energy: -80.078 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: 3, replica: 7 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -1018.554037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.554037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.154037 (E_RNA) where: Base-Base interactions energy: -598.625 where: short stacking energy: -259.513 Base-Backbone interact. energy: -0.444 local terms energy: -288.085010 where: bonds (distance) C4'-P energy: -49.514 bonds (distance) P-C4' energy: -52.737 flat angles C4'-P-C4' energy: -65.398 flat angles P-C4'-P energy: -43.084 tors. eta vs tors. theta energy: -77.352 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -966.336810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.336810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.536810 (E_RNA) where: Base-Base interactions energy: -558.529 where: short stacking energy: -250.511 Base-Backbone interact. energy: -1.366 local terms energy: -269.642353 where: bonds (distance) C4'-P energy: -56.831 bonds (distance) P-C4' energy: -54.565 flat angles C4'-P-C4' energy: -57.540 flat angles P-C4'-P energy: -31.962 tors. eta vs tors. theta energy: -68.743 Dist. restrs. and SS energy: -136.800 (S_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: 346 Temperature: 1.100000 Total energy: -924.687011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.687011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.887011 (E_RNA) where: Base-Base interactions energy: -520.983 where: short stacking energy: -238.428 Base-Backbone interact. energy: -2.128 local terms energy: -264.776480 where: bonds (distance) C4'-P energy: -49.046 bonds (distance) P-C4' energy: -55.860 flat angles C4'-P-C4' energy: -60.336 flat angles P-C4'-P energy: -30.614 tors. eta vs tors. theta energy: -68.921 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: 6, replica: 5 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -832.207642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.207642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.207642 (E_RNA) where: Base-Base interactions energy: -473.130 where: short stacking energy: -215.867 Base-Backbone interact. energy: 2.300 local terms energy: -226.377670 where: bonds (distance) C4'-P energy: -45.024 bonds (distance) P-C4' energy: -45.250 flat angles C4'-P-C4' energy: -53.418 flat angles P-C4'-P energy: -30.653 tors. eta vs tors. theta energy: -52.033 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: 7, replica: 9 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -835.585707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.585707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.985707 (E_RNA) where: Base-Base interactions energy: -463.189 where: short stacking energy: -199.424 Base-Backbone interact. energy: -0.414 local terms energy: -242.383366 where: bonds (distance) C4'-P energy: -54.109 bonds (distance) P-C4' energy: -42.481 flat angles C4'-P-C4' energy: -50.397 flat angles P-C4'-P energy: -38.885 tors. eta vs tors. theta energy: -56.512 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. 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: -799.031891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.031891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.631891 (E_RNA) where: Base-Base interactions energy: -419.144 where: short stacking energy: -186.117 Base-Backbone interact. energy: -2.806 local terms energy: -245.681595 where: bonds (distance) C4'-P energy: -47.980 bonds (distance) P-C4' energy: -50.736 flat angles C4'-P-C4' energy: -50.661 flat angles P-C4'-P energy: -44.301 tors. eta vs tors. theta energy: -52.005 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -774.618942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.618942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.618942 (E_RNA) where: Base-Base interactions energy: -411.697 where: short stacking energy: -172.714 Base-Backbone interact. energy: -0.603 local terms energy: -227.319775 where: bonds (distance) C4'-P energy: -47.979 bonds (distance) P-C4' energy: -48.775 flat angles C4'-P-C4' energy: -46.150 flat angles P-C4'-P energy: -34.648 tors. eta vs tors. theta energy: -49.768 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: 10, replica: 2 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -717.231169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.231169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.631169 (E_RNA) where: Base-Base interactions energy: -392.748 where: short stacking energy: -163.589 Base-Backbone interact. energy: -1.602 local terms energy: -193.280956 where: bonds (distance) C4'-P energy: -41.599 bonds (distance) P-C4' energy: -42.045 flat angles C4'-P-C4' energy: -42.587 flat angles P-C4'-P energy: -20.709 tors. eta vs tors. theta energy: -46.340 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -1098.801952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.801952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.601952 (E_RNA) where: Base-Base interactions energy: -676.180 where: short stacking energy: -264.857 Base-Backbone interact. energy: -1.241 local terms energy: -288.180755 where: bonds (distance) C4'-P energy: -50.878 bonds (distance) P-C4' energy: -61.708 flat angles C4'-P-C4' energy: -65.314 flat angles P-C4'-P energy: -43.563 tors. eta vs tors. theta energy: -66.718 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: 1 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -1065.076859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.076859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.876859 (E_RNA) where: Base-Base interactions energy: -646.178 where: short stacking energy: -261.920 Base-Backbone interact. energy: -1.035 local terms energy: -284.664238 where: bonds (distance) C4'-P energy: -51.678 bonds (distance) P-C4' energy: -53.923 flat angles C4'-P-C4' energy: -61.298 flat angles P-C4'-P energy: -38.810 tors. eta vs tors. theta energy: -78.955 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: 347 Temperature: 1.000000 Total energy: -1035.275171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.275171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.275171 (E_RNA) where: Base-Base interactions energy: -609.476 where: short stacking energy: -241.925 Base-Backbone interact. energy: -0.412 local terms energy: -290.387471 where: bonds (distance) C4'-P energy: -54.411 bonds (distance) P-C4' energy: -58.517 flat angles C4'-P-C4' energy: -63.929 flat angles P-C4'-P energy: -42.525 tors. eta vs tors. theta energy: -71.005 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: 4, replica: 6 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -978.807823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.807823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.807823 (E_RNA) where: Base-Base interactions energy: -559.676 where: short stacking energy: -249.478 Base-Backbone interact. energy: -0.646 local terms energy: -283.485429 where: bonds (distance) C4'-P energy: -56.188 bonds (distance) P-C4' energy: -53.940 flat angles C4'-P-C4' energy: -63.213 flat angles P-C4'-P energy: -39.837 tors. eta vs tors. theta energy: -70.308 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: 5, replica: 10 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -889.584010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.584010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.584010 (E_RNA) where: Base-Base interactions energy: -496.876 where: short stacking energy: -218.987 Base-Backbone interact. energy: -2.327 local terms energy: -255.381152 where: bonds (distance) C4'-P energy: -51.233 bonds (distance) P-C4' energy: -51.808 flat angles C4'-P-C4' energy: -52.680 flat angles P-C4'-P energy: -41.061 tors. eta vs tors. theta energy: -58.600 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: 6, replica: 5 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -870.856991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.856991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.656991 (E_RNA) where: Base-Base interactions energy: -486.167 where: short stacking energy: -235.821 Base-Backbone interact. energy: -0.629 local terms energy: -250.861068 where: bonds (distance) C4'-P energy: -44.715 bonds (distance) P-C4' energy: -57.819 flat angles C4'-P-C4' energy: -47.637 flat angles P-C4'-P energy: -32.960 tors. eta vs tors. theta energy: -67.730 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: 7, replica: 9 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -823.451713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.451713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.651713 (E_RNA) where: Base-Base interactions energy: -466.841 where: short stacking energy: -208.545 Base-Backbone interact. energy: -1.193 local terms energy: -218.617537 where: bonds (distance) C4'-P energy: -45.832 bonds (distance) P-C4' energy: -47.307 flat angles C4'-P-C4' energy: -45.987 flat angles P-C4'-P energy: -31.565 tors. eta vs tors. theta energy: -47.926 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -795.964637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.964637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.764637 (E_RNA) where: Base-Base interactions energy: -441.598 where: short stacking energy: -180.765 Base-Backbone interact. energy: -1.444 local terms energy: -219.723087 where: bonds (distance) C4'-P energy: -42.039 bonds (distance) P-C4' energy: -43.695 flat angles C4'-P-C4' energy: -49.246 flat angles P-C4'-P energy: -28.983 tors. eta vs tors. theta energy: -55.761 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -749.387508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.387508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.787508 (E_RNA) where: Base-Base interactions energy: -414.417 where: short stacking energy: -180.240 Base-Backbone interact. energy: 0.025 local terms energy: -205.395503 where: bonds (distance) C4'-P energy: -51.968 bonds (distance) P-C4' energy: -37.765 flat angles C4'-P-C4' energy: -49.723 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -42.197 Dist. restrs. and SS energy: -129.600 (S_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: 347 Temperature: 1.350000 Total energy: -745.873067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.873067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.473067 (E_RNA) where: Base-Base interactions energy: -404.364 where: short stacking energy: -177.102 Base-Backbone interact. energy: -0.818 local terms energy: -209.291051 where: bonds (distance) C4'-P energy: -38.990 bonds (distance) P-C4' energy: -54.353 flat angles C4'-P-C4' energy: -31.683 flat angles P-C4'-P energy: -32.945 tors. eta vs tors. theta energy: -51.320 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: 1, replica: 1 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -1072.157125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.157125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.957125 (E_RNA) where: Base-Base interactions energy: -651.541 where: short stacking energy: -269.973 Base-Backbone interact. energy: -1.009 local terms energy: -286.407197 where: bonds (distance) C4'-P energy: -55.371 bonds (distance) P-C4' energy: -43.320 flat angles C4'-P-C4' energy: -67.604 flat angles P-C4'-P energy: -39.257 tors. eta vs tors. theta energy: -80.855 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: 2, replica: 4 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -1067.809590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.809590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.409590 (E_RNA) where: Base-Base interactions energy: -648.273 where: short stacking energy: -248.357 Base-Backbone interact. energy: -1.956 local terms energy: -286.181298 where: bonds (distance) C4'-P energy: -51.879 bonds (distance) P-C4' energy: -64.075 flat angles C4'-P-C4' energy: -58.535 flat angles P-C4'-P energy: -37.616 tors. eta vs tors. theta energy: -74.076 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: 3, replica: 7 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -1004.832501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.832501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.432501 (E_RNA) where: Base-Base interactions energy: -580.840 where: short stacking energy: -235.320 Base-Backbone interact. energy: -1.430 local terms energy: -291.163208 where: bonds (distance) C4'-P energy: -60.789 bonds (distance) P-C4' energy: -51.266 flat angles C4'-P-C4' energy: -57.940 flat angles P-C4'-P energy: -43.481 tors. eta vs tors. theta energy: -77.687 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -983.562338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.562338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.562338 (E_RNA) where: Base-Base interactions energy: -574.596 where: short stacking energy: -241.815 Base-Backbone interact. energy: -1.535 local terms energy: -272.431175 where: bonds (distance) C4'-P energy: -46.777 bonds (distance) P-C4' energy: -61.586 flat angles C4'-P-C4' energy: -54.927 flat angles P-C4'-P energy: -28.871 tors. eta vs tors. theta energy: -80.271 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: 5, replica: 10 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -887.142025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.142025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.142025 (E_RNA) where: Base-Base interactions energy: -481.967 where: short stacking energy: -210.079 Base-Backbone interact. energy: -0.610 local terms energy: -269.564348 where: bonds (distance) C4'-P energy: -50.434 bonds (distance) P-C4' energy: -51.410 flat angles C4'-P-C4' energy: -64.788 flat angles P-C4'-P energy: -35.820 tors. eta vs tors. theta energy: -67.113 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: 6, replica: 5 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -841.426600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.426600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.226600 (E_RNA) where: Base-Base interactions energy: -461.670 where: short stacking energy: -203.911 Base-Backbone interact. energy: -1.158 local terms energy: -245.398510 where: bonds (distance) C4'-P energy: -47.534 bonds (distance) P-C4' energy: -60.838 flat angles C4'-P-C4' energy: -41.636 flat angles P-C4'-P energy: -37.033 tors. eta vs tors. theta energy: -58.358 Dist. restrs. and SS energy: -133.200 (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: 348 Temperature: 1.200000 Total energy: -841.881495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.881495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.681495 (E_RNA) where: Base-Base interactions energy: -486.263 where: short stacking energy: -215.675 Base-Backbone interact. energy: 2.238 local terms energy: -224.656014 where: bonds (distance) C4'-P energy: -45.961 bonds (distance) P-C4' energy: -45.545 flat angles C4'-P-C4' energy: -49.490 flat angles P-C4'-P energy: -27.889 tors. eta vs tors. theta energy: -55.770 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: 8, replica: 9 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -796.346770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.346770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.146770 (E_RNA) where: Base-Base interactions energy: -440.888 where: short stacking energy: -187.569 Base-Backbone interact. energy: -1.080 local terms energy: -221.178875 where: bonds (distance) C4'-P energy: -41.753 bonds (distance) P-C4' energy: -40.627 flat angles C4'-P-C4' energy: -51.530 flat angles P-C4'-P energy: -32.653 tors. eta vs tors. theta energy: -54.616 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: 9, replica: 3 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -781.377586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.377586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.177586 (E_RNA) where: Base-Base interactions energy: -425.252 where: short stacking energy: -178.253 Base-Backbone interact. energy: -2.068 local terms energy: -220.858240 where: bonds (distance) C4'-P energy: -35.822 bonds (distance) P-C4' energy: -60.842 flat angles C4'-P-C4' energy: -44.839 flat angles P-C4'-P energy: -36.890 tors. eta vs tors. theta energy: -42.465 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: 10, replica: 2 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -732.689152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.689152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.689152 (E_RNA) where: Base-Base interactions energy: -390.843 where: short stacking energy: -161.341 Base-Backbone interact. energy: 0.266 local terms energy: -207.112091 where: bonds (distance) C4'-P energy: -46.801 bonds (distance) P-C4' energy: -36.065 flat angles C4'-P-C4' energy: -45.013 flat angles P-C4'-P energy: -34.857 tors. eta vs tors. theta energy: -44.376 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -1074.486576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.486576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.486576 (E_RNA) where: Base-Base interactions energy: -633.532 where: short stacking energy: -251.948 Base-Backbone interact. energy: -0.038 local terms energy: -305.916150 where: bonds (distance) C4'-P energy: -60.567 bonds (distance) P-C4' energy: -51.195 flat angles C4'-P-C4' energy: -67.815 flat angles P-C4'-P energy: -47.329 tors. eta vs tors. theta energy: -79.011 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: 2, replica: 4 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -1061.332326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.332326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.332326 (E_RNA) where: Base-Base interactions energy: -644.199 where: short stacking energy: -250.536 Base-Backbone interact. energy: 0.641 local terms energy: -282.773754 where: bonds (distance) C4'-P energy: -61.539 bonds (distance) P-C4' energy: -54.528 flat angles C4'-P-C4' energy: -59.919 flat angles P-C4'-P energy: -31.367 tors. eta vs tors. theta energy: -75.421 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: 3, replica: 7 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -1028.575444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.575444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.575444 (E_RNA) where: Base-Base interactions energy: -617.833 where: short stacking energy: -243.007 Base-Backbone interact. energy: -1.379 local terms energy: -274.363488 where: bonds (distance) C4'-P energy: -46.517 bonds (distance) P-C4' energy: -52.241 flat angles C4'-P-C4' energy: -64.073 flat angles P-C4'-P energy: -42.688 tors. eta vs tors. theta energy: -68.844 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: 4, replica: 6 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -985.879799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.879799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.679799 (E_RNA) where: Base-Base interactions energy: -577.361 where: short stacking energy: -243.324 Base-Backbone interact. energy: -0.883 local terms energy: -274.436114 where: bonds (distance) C4'-P energy: -58.150 bonds (distance) P-C4' energy: -56.743 flat angles C4'-P-C4' energy: -52.669 flat angles P-C4'-P energy: -42.452 tors. eta vs tors. theta energy: -64.423 Dist. restrs. and SS energy: -133.200 (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: 349 Temperature: 1.100000 Total energy: -884.486030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.486030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.486030 (E_RNA) where: Base-Base interactions energy: -473.462 where: short stacking energy: -210.735 Base-Backbone interact. energy: 0.407 local terms energy: -276.430806 where: bonds (distance) C4'-P energy: -57.119 bonds (distance) P-C4' energy: -54.624 flat angles C4'-P-C4' energy: -64.234 flat angles P-C4'-P energy: -37.396 tors. eta vs tors. theta energy: -63.057 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: 6, replica: 8 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -845.362411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.362411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.762411 (E_RNA) where: Base-Base interactions energy: -482.382 where: short stacking energy: -206.390 Base-Backbone interact. energy: 1.888 local terms energy: -235.268506 where: bonds (distance) C4'-P energy: -52.358 bonds (distance) P-C4' energy: -26.123 flat angles C4'-P-C4' energy: -57.338 flat angles P-C4'-P energy: -36.574 tors. eta vs tors. theta energy: -62.876 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: 7, replica: 5 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -850.708469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.708469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.508469 (E_RNA) where: Base-Base interactions energy: -471.256 where: short stacking energy: -191.298 Base-Backbone interact. energy: -0.295 local terms energy: -245.957623 where: bonds (distance) C4'-P energy: -54.236 bonds (distance) P-C4' energy: -52.234 flat angles C4'-P-C4' energy: -52.736 flat angles P-C4'-P energy: -31.316 tors. eta vs tors. theta energy: -55.436 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: 8, replica: 3 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -799.707952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.707952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.707952 (E_RNA) where: Base-Base interactions energy: -441.188 where: short stacking energy: -179.533 Base-Backbone interact. energy: -1.624 local terms energy: -221.895413 where: bonds (distance) C4'-P energy: -42.634 bonds (distance) P-C4' energy: -50.072 flat angles C4'-P-C4' energy: -51.519 flat angles P-C4'-P energy: -28.674 tors. eta vs tors. theta energy: -48.996 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: 9, replica: 9 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -777.801710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.801710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.201710 (E_RNA) where: Base-Base interactions energy: -412.554 where: short stacking energy: -189.611 Base-Backbone interact. energy: -1.685 local terms energy: -233.962188 where: bonds (distance) C4'-P energy: -41.006 bonds (distance) P-C4' energy: -50.795 flat angles C4'-P-C4' energy: -59.123 flat angles P-C4'-P energy: -30.092 tors. eta vs tors. theta energy: -52.946 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: 10, replica: 2 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -757.978211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.978211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.978211 (E_RNA) where: Base-Base interactions energy: -416.339 where: short stacking energy: -182.418 Base-Backbone interact. energy: -0.661 local terms energy: -205.977554 where: bonds (distance) C4'-P energy: -40.759 bonds (distance) P-C4' energy: -45.349 flat angles C4'-P-C4' energy: -48.682 flat angles P-C4'-P energy: -27.038 tors. eta vs tors. theta energy: -44.150 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: 1, replica: 1 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -1068.143499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.143499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.343499 (E_RNA) where: Base-Base interactions energy: -636.215 where: short stacking energy: -270.909 Base-Backbone interact. energy: -0.465 local terms energy: -294.663262 where: bonds (distance) C4'-P energy: -56.442 bonds (distance) P-C4' energy: -63.131 flat angles C4'-P-C4' energy: -61.228 flat angles P-C4'-P energy: -36.295 tors. eta vs tors. theta energy: -77.566 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: 2, replica: 4 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -1061.141478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.141478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.741478 (E_RNA) where: Base-Base interactions energy: -654.467 where: short stacking energy: -269.519 Base-Backbone interact. energy: -1.483 local terms energy: -273.790901 where: bonds (distance) C4'-P energy: -61.316 bonds (distance) P-C4' energy: -49.647 flat angles C4'-P-C4' energy: -61.364 flat angles P-C4'-P energy: -28.349 tors. eta vs tors. theta energy: -73.115 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -1027.830644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.830644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.830644 (E_RNA) where: Base-Base interactions energy: -603.897 where: short stacking energy: -248.513 Base-Backbone interact. energy: -0.879 local terms energy: -288.054432 where: bonds (distance) C4'-P energy: -49.457 bonds (distance) P-C4' energy: -52.063 flat angles C4'-P-C4' energy: -62.628 flat angles P-C4'-P energy: -43.934 tors. eta vs tors. theta energy: -79.972 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: 6 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -973.751907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.751907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.751907 (E_RNA) where: Base-Base interactions energy: -570.518 where: short stacking energy: -244.673 Base-Backbone interact. energy: 0.915 local terms energy: -269.149861 where: bonds (distance) C4'-P energy: -53.062 bonds (distance) P-C4' energy: -50.931 flat angles C4'-P-C4' energy: -58.708 flat angles P-C4'-P energy: -37.693 tors. eta vs tors. theta energy: -68.756 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: 10 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -885.359767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.359767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.359767 (E_RNA) where: Base-Base interactions energy: -493.659 where: short stacking energy: -237.327 Base-Backbone interact. energy: -0.571 local terms energy: -256.130494 where: bonds (distance) C4'-P energy: -49.209 bonds (distance) P-C4' energy: -50.759 flat angles C4'-P-C4' energy: -54.414 flat angles P-C4'-P energy: -32.127 tors. eta vs tors. theta energy: -69.621 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: 6, replica: 8 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -856.820901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.820901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.820901 (E_RNA) where: Base-Base interactions energy: -486.904 where: short stacking energy: -221.438 Base-Backbone interact. energy: -2.819 local terms energy: -232.098414 where: bonds (distance) C4'-P energy: -46.080 bonds (distance) P-C4' energy: -53.068 flat angles C4'-P-C4' energy: -51.703 flat angles P-C4'-P energy: -18.128 tors. eta vs tors. theta energy: -63.119 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: 7, replica: 5 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -860.378454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.378454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.978454 (E_RNA) where: Base-Base interactions energy: -499.037 where: short stacking energy: -208.722 Base-Backbone interact. energy: -0.516 local terms energy: -229.424973 where: bonds (distance) C4'-P energy: -52.213 bonds (distance) P-C4' energy: -47.036 flat angles C4'-P-C4' energy: -50.780 flat angles P-C4'-P energy: -25.314 tors. eta vs tors. theta energy: -54.082 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. 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: -804.153915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.153915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.153915 (E_RNA) where: Base-Base interactions energy: -439.181 where: short stacking energy: -191.595 Base-Backbone interact. energy: -0.856 local terms energy: -229.117275 where: bonds (distance) C4'-P energy: -39.219 bonds (distance) P-C4' energy: -45.780 flat angles C4'-P-C4' energy: -49.934 flat angles P-C4'-P energy: -43.719 tors. eta vs tors. theta energy: -50.466 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: 9, replica: 9 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -779.789414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.789414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.189414 (E_RNA) where: Base-Base interactions energy: -419.458 where: short stacking energy: -177.284 Base-Backbone interact. energy: -0.504 local terms energy: -230.227893 where: bonds (distance) C4'-P energy: -52.627 bonds (distance) P-C4' energy: -45.646 flat angles C4'-P-C4' energy: -52.090 flat angles P-C4'-P energy: -31.089 tors. eta vs tors. theta energy: -48.776 Dist. restrs. and SS energy: -129.600 (S_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: 350 Temperature: 1.350000 Total energy: -693.697211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.697211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.097211 (E_RNA) where: Base-Base interactions energy: -364.206 where: short stacking energy: -141.257 Base-Backbone interact. energy: 3.203 local terms energy: -203.093970 where: bonds (distance) C4'-P energy: -45.618 bonds (distance) P-C4' energy: -51.407 flat angles C4'-P-C4' energy: -35.516 flat angles P-C4'-P energy: -32.699 tors. eta vs tors. theta energy: -37.855 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: 1, replica: 1 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -1064.704386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.704386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.704386 (E_RNA) where: Base-Base interactions energy: -629.385 where: short stacking energy: -263.399 Base-Backbone interact. energy: -0.085 local terms energy: -300.234134 where: bonds (distance) C4'-P energy: -57.738 bonds (distance) P-C4' energy: -56.707 flat angles C4'-P-C4' energy: -68.284 flat angles P-C4'-P energy: -36.600 tors. eta vs tors. theta energy: -80.905 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: 2, replica: 7 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -1053.267078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.267078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.267078 (E_RNA) where: Base-Base interactions energy: -619.506 where: short stacking energy: -268.081 Base-Backbone interact. energy: -1.188 local terms energy: -297.572764 where: bonds (distance) C4'-P energy: -55.292 bonds (distance) P-C4' energy: -56.324 flat angles C4'-P-C4' energy: -64.852 flat angles P-C4'-P energy: -41.023 tors. eta vs tors. theta energy: -80.081 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: 3, replica: 4 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -1060.869131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.869131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.869131 (E_RNA) where: Base-Base interactions energy: -643.343 where: short stacking energy: -252.738 Base-Backbone interact. energy: -1.592 local terms energy: -280.934755 where: bonds (distance) C4'-P energy: -54.005 bonds (distance) P-C4' energy: -50.364 flat angles C4'-P-C4' energy: -65.668 flat angles P-C4'-P energy: -36.911 tors. eta vs tors. theta energy: -73.986 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: 4, replica: 6 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -979.257630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.257630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.257630 (E_RNA) where: Base-Base interactions energy: -567.928 where: short stacking energy: -241.506 Base-Backbone interact. energy: -1.049 local terms energy: -275.280797 where: bonds (distance) C4'-P energy: -52.344 bonds (distance) P-C4' energy: -44.877 flat angles C4'-P-C4' energy: -60.411 flat angles P-C4'-P energy: -40.225 tors. eta vs tors. theta energy: -77.423 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: 5, replica: 10 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -892.788411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.788411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.388411 (E_RNA) where: Base-Base interactions energy: -496.608 where: short stacking energy: -216.955 Base-Backbone interact. energy: 0.643 local terms energy: -265.423942 where: bonds (distance) C4'-P energy: -47.065 bonds (distance) P-C4' energy: -54.414 flat angles C4'-P-C4' energy: -65.982 flat angles P-C4'-P energy: -35.712 tors. eta vs tors. theta energy: -62.252 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: 6, replica: 5 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -903.719537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.719537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.319537 (E_RNA) where: Base-Base interactions energy: -507.352 where: short stacking energy: -228.176 Base-Backbone interact. energy: -1.434 local terms energy: -263.533251 where: bonds (distance) C4'-P energy: -49.480 bonds (distance) P-C4' energy: -49.974 flat angles C4'-P-C4' energy: -49.189 flat angles P-C4'-P energy: -45.135 tors. eta vs tors. theta energy: -69.756 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: 7, replica: 8 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -863.209994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.209994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.009994 (E_RNA) where: Base-Base interactions energy: -487.587 where: short stacking energy: -211.950 Base-Backbone interact. energy: -0.838 local terms energy: -241.584680 where: bonds (distance) C4'-P energy: -44.091 bonds (distance) P-C4' energy: -48.142 flat angles C4'-P-C4' energy: -52.246 flat angles P-C4'-P energy: -35.118 tors. eta vs tors. theta energy: -61.988 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: 3 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -811.277009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.277009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.277009 (E_RNA) where: Base-Base interactions energy: -450.437 where: short stacking energy: -201.836 Base-Backbone interact. energy: -2.229 local terms energy: -223.611069 where: bonds (distance) C4'-P energy: -41.115 bonds (distance) P-C4' energy: -57.085 flat angles C4'-P-C4' energy: -51.061 flat angles P-C4'-P energy: -24.440 tors. eta vs tors. theta energy: -49.910 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -779.614958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.614958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.814958 (E_RNA) where: Base-Base interactions energy: -411.878 where: short stacking energy: -161.997 Base-Backbone interact. energy: -1.500 local terms energy: -229.437139 where: bonds (distance) C4'-P energy: -43.677 bonds (distance) P-C4' energy: -52.999 flat angles C4'-P-C4' energy: -46.713 flat angles P-C4'-P energy: -34.351 tors. eta vs tors. theta energy: -51.697 Dist. restrs. and SS energy: -136.800 (S_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: 351 Temperature: 1.350000 Total energy: -717.053945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.053945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.253945 (E_RNA) where: Base-Base interactions energy: -374.479 where: short stacking energy: -136.095 Base-Backbone interact. energy: 2.891 local terms energy: -208.665690 where: bonds (distance) C4'-P energy: -49.965 bonds (distance) P-C4' energy: -53.911 flat angles C4'-P-C4' energy: -46.856 flat angles P-C4'-P energy: -24.177 tors. eta vs tors. theta energy: -33.757 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: 1, replica: 1 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -1071.522898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.522898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.522898 (E_RNA) where: Base-Base interactions energy: -629.299 where: short stacking energy: -251.560 Base-Backbone interact. energy: -0.262 local terms energy: -306.962391 where: bonds (distance) C4'-P energy: -61.394 bonds (distance) P-C4' energy: -50.220 flat angles C4'-P-C4' energy: -67.799 flat angles P-C4'-P energy: -45.056 tors. eta vs tors. theta energy: -82.493 Dist. restrs. and SS energy: -135.000 (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: 352 Temperature: 0.950000 Total energy: -1042.140124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.140124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.140124 (E_RNA) where: Base-Base interactions energy: -615.583 where: short stacking energy: -254.239 Base-Backbone interact. energy: -0.836 local terms energy: -290.721614 where: bonds (distance) C4'-P energy: -51.672 bonds (distance) P-C4' energy: -50.498 flat angles C4'-P-C4' energy: -62.141 flat angles P-C4'-P energy: -43.891 tors. eta vs tors. theta energy: -82.520 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: 4 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -1053.128488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.128488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.128488 (E_RNA) where: Base-Base interactions energy: -635.295 where: short stacking energy: -243.977 Base-Backbone interact. energy: 0.449 local terms energy: -283.282940 where: bonds (distance) C4'-P energy: -59.706 bonds (distance) P-C4' energy: -55.201 flat angles C4'-P-C4' energy: -60.089 flat angles P-C4'-P energy: -37.943 tors. eta vs tors. theta energy: -70.344 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: 4, replica: 6 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -947.043742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.043742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.243742 (E_RNA) where: Base-Base interactions energy: -552.484 where: short stacking energy: -228.479 Base-Backbone interact. energy: -0.523 local terms energy: -257.236978 where: bonds (distance) C4'-P energy: -41.489 bonds (distance) P-C4' energy: -59.114 flat angles C4'-P-C4' energy: -58.924 flat angles P-C4'-P energy: -36.570 tors. eta vs tors. theta energy: -61.140 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: 5, replica: 5 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -915.811483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.811483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.611483 (E_RNA) where: Base-Base interactions energy: -519.457 where: short stacking energy: -222.629 Base-Backbone interact. energy: -0.601 local terms energy: -262.553224 where: bonds (distance) C4'-P energy: -55.828 bonds (distance) P-C4' energy: -52.845 flat angles C4'-P-C4' energy: -57.572 flat angles P-C4'-P energy: -36.494 tors. eta vs tors. theta energy: -59.815 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: 6, replica: 10 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -868.892571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.892571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.292571 (E_RNA) where: Base-Base interactions energy: -504.047 where: short stacking energy: -220.915 Base-Backbone interact. energy: 0.677 local terms energy: -235.923408 where: bonds (distance) C4'-P energy: -45.136 bonds (distance) P-C4' energy: -55.527 flat angles C4'-P-C4' energy: -50.733 flat angles P-C4'-P energy: -27.141 tors. eta vs tors. theta energy: -57.388 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: 7, replica: 3 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -799.619772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.619772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.819772 (E_RNA) where: Base-Base interactions energy: -423.782 where: short stacking energy: -175.581 Base-Backbone interact. energy: -0.636 local terms energy: -238.402071 where: bonds (distance) C4'-P energy: -49.220 bonds (distance) P-C4' energy: -51.247 flat angles C4'-P-C4' energy: -42.770 flat angles P-C4'-P energy: -37.224 tors. eta vs tors. theta energy: -57.941 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: 8, replica: 8 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -820.035797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.035797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.035797 (E_RNA) where: Base-Base interactions energy: -454.128 where: short stacking energy: -187.686 Base-Backbone interact. energy: 0.955 local terms energy: -231.863323 where: bonds (distance) C4'-P energy: -42.752 bonds (distance) P-C4' energy: -55.303 flat angles C4'-P-C4' energy: -51.894 flat angles P-C4'-P energy: -29.896 tors. eta vs tors. theta energy: -52.018 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: 9, replica: 2 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -780.315831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.315831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.115831 (E_RNA) where: Base-Base interactions energy: -414.035 where: short stacking energy: -167.374 Base-Backbone interact. energy: -0.376 local terms energy: -232.705403 where: bonds (distance) C4'-P energy: -49.839 bonds (distance) P-C4' energy: -51.259 flat angles C4'-P-C4' energy: -52.585 flat angles P-C4'-P energy: -40.558 tors. eta vs tors. theta energy: -38.464 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: 10, replica: 9 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -753.170040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.170040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.170040 (E_RNA) where: Base-Base interactions energy: -403.033 where: short stacking energy: -161.699 Base-Backbone interact. energy: -0.312 local terms energy: -214.825553 where: bonds (distance) C4'-P energy: -47.493 bonds (distance) P-C4' energy: -49.377 flat angles C4'-P-C4' energy: -48.881 flat angles P-C4'-P energy: -28.523 tors. eta vs tors. theta energy: -40.552 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -1075.448832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.448832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.048832 (E_RNA) where: Base-Base interactions energy: -657.842 where: short stacking energy: -266.741 Base-Backbone interact. energy: -0.300 local terms energy: -285.907020 where: bonds (distance) C4'-P energy: -47.715 bonds (distance) P-C4' energy: -53.449 flat angles C4'-P-C4' energy: -59.237 flat angles P-C4'-P energy: -47.142 tors. eta vs tors. theta energy: -78.364 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: 2, replica: 4 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -1069.333483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.333483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.333483 (E_RNA) where: Base-Base interactions energy: -656.289 where: short stacking energy: -261.407 Base-Backbone interact. energy: -1.209 local terms energy: -276.834858 where: bonds (distance) C4'-P energy: -49.907 bonds (distance) P-C4' energy: -48.300 flat angles C4'-P-C4' energy: -58.228 flat angles P-C4'-P energy: -41.975 tors. eta vs tors. theta energy: -78.425 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: 3, replica: 7 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -1020.466653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.466653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.266653 (E_RNA) where: Base-Base interactions energy: -595.024 where: short stacking energy: -271.088 Base-Backbone interact. energy: -0.884 local terms energy: -291.359306 where: bonds (distance) C4'-P energy: -51.967 bonds (distance) P-C4' energy: -56.826 flat angles C4'-P-C4' energy: -64.611 flat angles P-C4'-P energy: -34.829 tors. eta vs tors. theta energy: -83.126 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: 4, replica: 6 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -969.773981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.773981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.373981 (E_RNA) where: Base-Base interactions energy: -568.142 where: short stacking energy: -246.329 Base-Backbone interact. energy: 1.125 local terms energy: -271.356283 where: bonds (distance) C4'-P energy: -49.997 bonds (distance) P-C4' energy: -48.448 flat angles C4'-P-C4' energy: -60.497 flat angles P-C4'-P energy: -41.557 tors. eta vs tors. theta energy: -70.858 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: 5, replica: 5 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -873.001423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.001423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.001423 (E_RNA) where: Base-Base interactions energy: -483.816 where: short stacking energy: -217.507 Base-Backbone interact. energy: 0.302 local terms energy: -254.488002 where: bonds (distance) C4'-P energy: -53.103 bonds (distance) P-C4' energy: -49.587 flat angles C4'-P-C4' energy: -59.525 flat angles P-C4'-P energy: -37.829 tors. eta vs tors. theta energy: -54.444 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: 10 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -870.605444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.605444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.405444 (E_RNA) where: Base-Base interactions energy: -489.860 where: short stacking energy: -219.533 Base-Backbone interact. energy: -0.497 local terms energy: -247.048492 where: bonds (distance) C4'-P energy: -39.467 bonds (distance) P-C4' energy: -46.209 flat angles C4'-P-C4' energy: -58.068 flat angles P-C4'-P energy: -36.068 tors. eta vs tors. theta energy: -67.237 Dist. restrs. and SS energy: -133.200 (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: 353 Temperature: 1.200000 Total energy: -775.887318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.887318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.687318 (E_RNA) where: Base-Base interactions energy: -402.518 where: short stacking energy: -161.669 Base-Backbone interact. energy: -1.394 local terms energy: -238.775950 where: bonds (distance) C4'-P energy: -48.926 bonds (distance) P-C4' energy: -55.554 flat angles C4'-P-C4' energy: -48.620 flat angles P-C4'-P energy: -39.749 tors. eta vs tors. theta energy: -45.927 Dist. restrs. and SS energy: -133.200 (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: 353 Temperature: 1.250000 Total energy: -798.606179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.606179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.806179 (E_RNA) where: Base-Base interactions energy: -429.244 where: short stacking energy: -173.597 Base-Backbone interact. energy: 0.390 local terms energy: -241.952116 where: bonds (distance) C4'-P energy: -50.794 bonds (distance) P-C4' energy: -58.415 flat angles C4'-P-C4' energy: -51.206 flat angles P-C4'-P energy: -37.539 tors. eta vs tors. theta energy: -43.999 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: 353 Temperature: 1.300000 Total energy: -790.722748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.722748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.322748 (E_RNA) where: Base-Base interactions energy: -439.603 where: short stacking energy: -198.780 Base-Backbone interact. energy: 0.615 local terms energy: -220.334894 where: bonds (distance) C4'-P energy: -42.612 bonds (distance) P-C4' energy: -48.703 flat angles C4'-P-C4' energy: -44.857 flat angles P-C4'-P energy: -29.530 tors. eta vs tors. theta energy: -54.634 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: 10, replica: 9 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -744.954631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.954631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.554631 (E_RNA) where: Base-Base interactions energy: -403.265 where: short stacking energy: -159.089 Base-Backbone interact. energy: -1.202 local terms energy: -209.087724 where: bonds (distance) C4'-P energy: -41.774 bonds (distance) P-C4' energy: -52.335 flat angles C4'-P-C4' energy: -43.976 flat angles P-C4'-P energy: -30.481 tors. eta vs tors. theta energy: -40.521 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: 1, replica: 4 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -1084.307922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.307922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.307922 (E_RNA) where: Base-Base interactions energy: -665.091 where: short stacking energy: -259.989 Base-Backbone interact. energy: -2.148 local terms energy: -282.068831 where: bonds (distance) C4'-P energy: -50.830 bonds (distance) P-C4' energy: -61.021 flat angles C4'-P-C4' energy: -58.525 flat angles P-C4'-P energy: -40.957 tors. eta vs tors. theta energy: -70.736 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: 2, replica: 1 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -1062.818898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.818898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.818898 (E_RNA) where: Base-Base interactions energy: -645.163 where: short stacking energy: -265.472 Base-Backbone interact. energy: -1.557 local terms energy: -281.098654 where: bonds (distance) C4'-P energy: -55.420 bonds (distance) P-C4' energy: -49.069 flat angles C4'-P-C4' energy: -61.106 flat angles P-C4'-P energy: -40.964 tors. eta vs tors. theta energy: -74.538 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -976.295746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.295746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.495746 (E_RNA) where: Base-Base interactions energy: -567.068 where: short stacking energy: -230.118 Base-Backbone interact. energy: 0.181 local terms energy: -272.608605 where: bonds (distance) C4'-P energy: -51.438 bonds (distance) P-C4' energy: -54.075 flat angles C4'-P-C4' energy: -57.671 flat angles P-C4'-P energy: -43.630 tors. eta vs tors. theta energy: -65.794 Dist. restrs. and SS energy: -136.800 (S_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: 354 Temperature: 1.050000 Total energy: -953.448149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.448149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.648149 (E_RNA) where: Base-Base interactions energy: -545.162 where: short stacking energy: -227.968 Base-Backbone interact. energy: -2.483 local terms energy: -269.003912 where: bonds (distance) C4'-P energy: -54.712 bonds (distance) P-C4' energy: -52.185 flat angles C4'-P-C4' energy: -53.384 flat angles P-C4'-P energy: -39.284 tors. eta vs tors. theta energy: -69.439 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: 5, replica: 10 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -905.253336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.253336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.253336 (E_RNA) where: Base-Base interactions energy: -502.119 where: short stacking energy: -217.502 Base-Backbone interact. energy: -1.212 local terms energy: -266.922614 where: bonds (distance) C4'-P energy: -50.143 bonds (distance) P-C4' energy: -53.241 flat angles C4'-P-C4' energy: -52.059 flat angles P-C4'-P energy: -42.057 tors. eta vs tors. theta energy: -69.423 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: 5 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -879.054674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.054674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.054674 (E_RNA) where: Base-Base interactions energy: -502.140 where: short stacking energy: -218.137 Base-Backbone interact. energy: 3.463 local terms energy: -245.377332 where: bonds (distance) C4'-P energy: -46.906 bonds (distance) P-C4' energy: -51.918 flat angles C4'-P-C4' energy: -52.793 flat angles P-C4'-P energy: -33.517 tors. eta vs tors. theta energy: -60.243 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: 7, replica: 2 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -811.377293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.377293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.377293 (E_RNA) where: Base-Base interactions energy: -443.109 where: short stacking energy: -185.127 Base-Backbone interact. energy: -0.322 local terms energy: -232.946812 where: bonds (distance) C4'-P energy: -47.381 bonds (distance) P-C4' energy: -47.333 flat angles C4'-P-C4' energy: -52.889 flat angles P-C4'-P energy: -42.357 tors. eta vs tors. theta energy: -42.987 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: 354 Temperature: 1.250000 Total energy: -807.174082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.174082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.374082 (E_RNA) where: Base-Base interactions energy: -439.742 where: short stacking energy: -178.523 Base-Backbone interact. energy: -0.252 local terms energy: -230.379786 where: bonds (distance) C4'-P energy: -43.129 bonds (distance) P-C4' energy: -53.993 flat angles C4'-P-C4' energy: -50.979 flat angles P-C4'-P energy: -31.812 tors. eta vs tors. theta energy: -50.468 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: 9, replica: 8 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -749.445238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.445238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.845238 (E_RNA) where: Base-Base interactions energy: -423.518 where: short stacking energy: -171.025 Base-Backbone interact. energy: 0.802 local terms energy: -197.129258 where: bonds (distance) C4'-P energy: -37.772 bonds (distance) P-C4' energy: -40.401 flat angles C4'-P-C4' energy: -56.120 flat angles P-C4'-P energy: -24.305 tors. eta vs tors. theta energy: -38.532 Dist. restrs. and SS energy: -129.600 (S_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: 354 Temperature: 1.350000 Total energy: -756.065725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.065725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.865725 (E_RNA) where: Base-Base interactions energy: -398.370 where: short stacking energy: -169.241 Base-Backbone interact. energy: -0.803 local terms energy: -223.692990 where: bonds (distance) C4'-P energy: -44.304 bonds (distance) P-C4' energy: -50.493 flat angles C4'-P-C4' energy: -54.319 flat angles P-C4'-P energy: -28.130 tors. eta vs tors. theta energy: -46.447 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: 1, replica: 4 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -1068.960816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.960816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.160817 (E_RNA) where: Base-Base interactions energy: -643.504 where: short stacking energy: -250.397 Base-Backbone interact. energy: -2.959 local terms energy: -285.698547 where: bonds (distance) C4'-P energy: -58.827 bonds (distance) P-C4' energy: -56.339 flat angles C4'-P-C4' energy: -55.129 flat angles P-C4'-P energy: -43.220 tors. eta vs tors. theta energy: -72.183 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: 2, replica: 1 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -1067.325923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.325923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.325923 (E_RNA) where: Base-Base interactions energy: -636.399 where: short stacking energy: -250.818 Base-Backbone interact. energy: -1.607 local terms energy: -294.319793 where: bonds (distance) C4'-P energy: -58.066 bonds (distance) P-C4' energy: -57.290 flat angles C4'-P-C4' energy: -59.165 flat angles P-C4'-P energy: -42.187 tors. eta vs tors. theta energy: -77.612 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: 3, replica: 7 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -998.513963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.513963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.713963 (E_RNA) where: Base-Base interactions energy: -582.985 where: short stacking energy: -231.708 Base-Backbone interact. energy: -0.920 local terms energy: -277.808756 where: bonds (distance) C4'-P energy: -60.256 bonds (distance) P-C4' energy: -52.446 flat angles C4'-P-C4' energy: -57.666 flat angles P-C4'-P energy: -37.645 tors. eta vs tors. theta energy: -69.796 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: 6 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -960.236832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.236832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.236832 (E_RNA) where: Base-Base interactions energy: -545.883 where: short stacking energy: -240.561 Base-Backbone interact. energy: -1.091 local terms energy: -278.263148 where: bonds (distance) C4'-P energy: -58.709 bonds (distance) P-C4' energy: -55.384 flat angles C4'-P-C4' energy: -56.850 flat angles P-C4'-P energy: -36.706 tors. eta vs tors. theta energy: -70.614 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -883.262759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.262759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.262759 (E_RNA) where: Base-Base interactions energy: -499.201 where: short stacking energy: -211.508 Base-Backbone interact. energy: -1.192 local terms energy: -247.869698 where: bonds (distance) C4'-P energy: -53.762 bonds (distance) P-C4' energy: -54.565 flat angles C4'-P-C4' energy: -50.348 flat angles P-C4'-P energy: -29.763 tors. eta vs tors. theta energy: -59.431 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: 6, replica: 5 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -863.613257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.613257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.013258 (E_RNA) where: Base-Base interactions energy: -484.407 where: short stacking energy: -218.890 Base-Backbone interact. energy: -1.105 local terms energy: -248.501498 where: bonds (distance) C4'-P energy: -44.062 bonds (distance) P-C4' energy: -46.159 flat angles C4'-P-C4' energy: -62.363 flat angles P-C4'-P energy: -34.252 tors. eta vs tors. theta energy: -61.666 Dist. restrs. and SS energy: -129.600 (S_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: 355 Temperature: 1.200000 Total energy: -857.624382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.624382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.824382 (E_RNA) where: Base-Base interactions energy: -465.874 where: short stacking energy: -207.355 Base-Backbone interact. energy: -0.727 local terms energy: -254.223266 where: bonds (distance) C4'-P energy: -42.675 bonds (distance) P-C4' energy: -55.750 flat angles C4'-P-C4' energy: -52.612 flat angles P-C4'-P energy: -37.191 tors. eta vs tors. theta energy: -65.995 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: 8, replica: 3 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -800.836032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.836032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.436032 (E_RNA) where: Base-Base interactions energy: -441.702 where: short stacking energy: -191.469 Base-Backbone interact. energy: 0.699 local terms energy: -228.432565 where: bonds (distance) C4'-P energy: -46.329 bonds (distance) P-C4' energy: -53.127 flat angles C4'-P-C4' energy: -47.652 flat angles P-C4'-P energy: -32.449 tors. eta vs tors. theta energy: -48.876 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: 9, replica: 8 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -799.821261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.821261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.421261 (E_RNA) where: Base-Base interactions energy: -439.218 where: short stacking energy: -179.033 Base-Backbone interact. energy: -1.286 local terms energy: -227.916724 where: bonds (distance) C4'-P energy: -51.104 bonds (distance) P-C4' energy: -48.003 flat angles C4'-P-C4' energy: -50.402 flat angles P-C4'-P energy: -29.509 tors. eta vs tors. theta energy: -48.898 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: 10, replica: 9 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -724.238617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.238617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.438617 (E_RNA) where: Base-Base interactions energy: -387.955 where: short stacking energy: -143.837 Base-Backbone interact. energy: 2.694 local terms energy: -211.177566 where: bonds (distance) C4'-P energy: -51.764 bonds (distance) P-C4' energy: -44.309 flat angles C4'-P-C4' energy: -48.822 flat angles P-C4'-P energy: -31.219 tors. eta vs tors. theta energy: -35.063 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -1093.313520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.313520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.513520 (E_RNA) where: Base-Base interactions energy: -662.252 where: short stacking energy: -257.289 Base-Backbone interact. energy: -2.818 local terms energy: -291.443519 where: bonds (distance) C4'-P energy: -51.403 bonds (distance) P-C4' energy: -59.487 flat angles C4'-P-C4' energy: -64.712 flat angles P-C4'-P energy: -40.718 tors. eta vs tors. theta energy: -75.122 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: 2, replica: 1 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -1070.510650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.510650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.310650 (E_RNA) where: Base-Base interactions energy: -663.208 where: short stacking energy: -269.083 Base-Backbone interact. energy: -1.368 local terms energy: -272.734714 where: bonds (distance) C4'-P energy: -49.929 bonds (distance) P-C4' energy: -53.811 flat angles C4'-P-C4' energy: -54.225 flat angles P-C4'-P energy: -37.193 tors. eta vs tors. theta energy: -77.576 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: 3, replica: 7 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -1016.636603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.636603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.436603 (E_RNA) where: Base-Base interactions energy: -583.651 where: short stacking energy: -251.469 Base-Backbone interact. energy: -0.592 local terms energy: -299.193665 where: bonds (distance) C4'-P energy: -57.165 bonds (distance) P-C4' energy: -54.722 flat angles C4'-P-C4' energy: -66.128 flat angles P-C4'-P energy: -42.304 tors. eta vs tors. theta energy: -78.874 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: 4, replica: 6 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -950.326216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.326216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.126216 (E_RNA) where: Base-Base interactions energy: -549.200 where: short stacking energy: -248.197 Base-Backbone interact. energy: -0.560 local terms energy: -267.365890 where: bonds (distance) C4'-P energy: -48.205 bonds (distance) P-C4' energy: -45.673 flat angles C4'-P-C4' energy: -57.900 flat angles P-C4'-P energy: -42.739 tors. eta vs tors. theta energy: -72.849 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: 5, replica: 10 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -882.976723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.976723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.976723 (E_RNA) where: Base-Base interactions energy: -487.665 where: short stacking energy: -217.976 Base-Backbone interact. energy: -0.878 local terms energy: -259.433551 where: bonds (distance) C4'-P energy: -52.883 bonds (distance) P-C4' energy: -53.725 flat angles C4'-P-C4' energy: -60.048 flat angles P-C4'-P energy: -31.306 tors. eta vs tors. theta energy: -61.472 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: 6, replica: 5 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -870.131161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.131161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.731161 (E_RNA) where: Base-Base interactions energy: -482.548 where: short stacking energy: -210.828 Base-Backbone interact. energy: -0.784 local terms energy: -255.399083 where: bonds (distance) C4'-P energy: -52.931 bonds (distance) P-C4' energy: -48.711 flat angles C4'-P-C4' energy: -54.484 flat angles P-C4'-P energy: -37.963 tors. eta vs tors. theta energy: -61.311 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: 7, replica: 3 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -804.296727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.296727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.296727 (E_RNA) where: Base-Base interactions energy: -437.884 where: short stacking energy: -189.086 Base-Backbone interact. energy: 1.931 local terms energy: -233.343782 where: bonds (distance) C4'-P energy: -39.467 bonds (distance) P-C4' energy: -54.273 flat angles C4'-P-C4' energy: -47.368 flat angles P-C4'-P energy: -33.231 tors. eta vs tors. theta energy: -59.005 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: 8, replica: 2 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -807.261496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.261496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.061496 (E_RNA) where: Base-Base interactions energy: -455.430 where: short stacking energy: -209.032 Base-Backbone interact. energy: -0.592 local terms energy: -218.039224 where: bonds (distance) C4'-P energy: -29.972 bonds (distance) P-C4' energy: -43.193 flat angles C4'-P-C4' energy: -49.894 flat angles P-C4'-P energy: -32.936 tors. eta vs tors. theta energy: -62.045 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: 9, replica: 8 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -759.857786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.857786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.457786 (E_RNA) where: Base-Base interactions energy: -419.244 where: short stacking energy: -175.679 Base-Backbone interact. energy: -1.369 local terms energy: -207.845130 where: bonds (distance) C4'-P energy: -49.568 bonds (distance) P-C4' energy: -47.477 flat angles C4'-P-C4' energy: -41.219 flat angles P-C4'-P energy: -28.943 tors. eta vs tors. theta energy: -40.637 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: 10, replica: 9 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -727.440196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.440196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.240196 (E_RNA) where: Base-Base interactions energy: -380.923 where: short stacking energy: -165.892 Base-Backbone interact. energy: -0.909 local terms energy: -212.409104 where: bonds (distance) C4'-P energy: -46.324 bonds (distance) P-C4' energy: -47.602 flat angles C4'-P-C4' energy: -47.852 flat angles P-C4'-P energy: -21.788 tors. eta vs tors. theta energy: -48.842 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -1087.681100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.681100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.881100 (E_RNA) where: Base-Base interactions energy: -662.939 where: short stacking energy: -264.808 Base-Backbone interact. energy: 0.120 local terms energy: -288.062277 where: bonds (distance) C4'-P energy: -55.077 bonds (distance) P-C4' energy: -50.592 flat angles C4'-P-C4' energy: -63.052 flat angles P-C4'-P energy: -40.761 tors. eta vs tors. theta energy: -78.581 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: 1 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -1071.346768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.346768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.946768 (E_RNA) where: Base-Base interactions energy: -661.008 where: short stacking energy: -269.654 Base-Backbone interact. energy: -0.292 local terms energy: -278.646165 where: bonds (distance) C4'-P energy: -51.956 bonds (distance) P-C4' energy: -45.540 flat angles C4'-P-C4' energy: -59.458 flat angles P-C4'-P energy: -44.380 tors. eta vs tors. theta energy: -77.313 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -1030.371659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.371659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.571659 (E_RNA) where: Base-Base interactions energy: -591.785 where: short stacking energy: -255.400 Base-Backbone interact. energy: -3.892 local terms energy: -297.894512 where: bonds (distance) C4'-P energy: -56.736 bonds (distance) P-C4' energy: -51.403 flat angles C4'-P-C4' energy: -65.019 flat angles P-C4'-P energy: -48.190 tors. eta vs tors. theta energy: -76.545 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: 4, replica: 6 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -979.157763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.157763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.357763 (E_RNA) where: Base-Base interactions energy: -578.163 where: short stacking energy: -247.549 Base-Backbone interact. energy: -1.156 local terms energy: -263.037947 where: bonds (distance) C4'-P energy: -46.527 bonds (distance) P-C4' energy: -47.555 flat angles C4'-P-C4' energy: -56.155 flat angles P-C4'-P energy: -42.384 tors. eta vs tors. theta energy: -70.417 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: 5, replica: 10 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -887.747504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.747504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.747504 (E_RNA) where: Base-Base interactions energy: -484.124 where: short stacking energy: -214.572 Base-Backbone interact. energy: -1.105 local terms energy: -267.518513 where: bonds (distance) C4'-P energy: -41.576 bonds (distance) P-C4' energy: -56.444 flat angles C4'-P-C4' energy: -62.152 flat angles P-C4'-P energy: -42.731 tors. eta vs tors. theta energy: -64.616 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: 6, replica: 3 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -857.979791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.979791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.779791 (E_RNA) where: Base-Base interactions energy: -472.001 where: short stacking energy: -210.397 Base-Backbone interact. energy: -1.164 local terms energy: -251.615017 where: bonds (distance) C4'-P energy: -45.282 bonds (distance) P-C4' energy: -42.125 flat angles C4'-P-C4' energy: -60.896 flat angles P-C4'-P energy: -34.727 tors. eta vs tors. theta energy: -68.585 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -857.826185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.826185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.826185 (E_RNA) where: Base-Base interactions energy: -466.440 where: short stacking energy: -197.290 Base-Backbone interact. energy: 2.081 local terms energy: -258.467182 where: bonds (distance) C4'-P energy: -48.128 bonds (distance) P-C4' energy: -60.349 flat angles C4'-P-C4' energy: -56.392 flat angles P-C4'-P energy: -33.805 tors. eta vs tors. theta energy: -59.794 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: 8, replica: 2 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -812.699337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.699337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.699337 (E_RNA) where: Base-Base interactions energy: -446.450 where: short stacking energy: -179.799 Base-Backbone interact. energy: 2.699 local terms energy: -233.948690 where: bonds (distance) C4'-P energy: -39.312 bonds (distance) P-C4' energy: -51.079 flat angles C4'-P-C4' energy: -55.013 flat angles P-C4'-P energy: -33.035 tors. eta vs tors. theta energy: -55.510 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: 9, replica: 8 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -756.472499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.472499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.072499 (E_RNA) where: Base-Base interactions energy: -401.120 where: short stacking energy: -176.145 Base-Backbone interact. energy: 0.927 local terms energy: -224.880296 where: bonds (distance) C4'-P energy: -48.658 bonds (distance) P-C4' energy: -49.090 flat angles C4'-P-C4' energy: -52.276 flat angles P-C4'-P energy: -31.340 tors. eta vs tors. theta energy: -43.516 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: 10, replica: 9 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -742.307393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.307393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.307393 (E_RNA) where: Base-Base interactions energy: -403.799 where: short stacking energy: -169.615 Base-Backbone interact. energy: -1.217 local terms energy: -202.291662 where: bonds (distance) C4'-P energy: -34.512 bonds (distance) P-C4' energy: -44.070 flat angles C4'-P-C4' energy: -53.153 flat angles P-C4'-P energy: -28.458 tors. eta vs tors. theta energy: -42.099 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: 1, replica: 4 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -1081.102328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.102328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.902328 (E_RNA) where: Base-Base interactions energy: -665.672 where: short stacking energy: -271.734 Base-Backbone interact. energy: -0.807 local terms energy: -281.422428 where: bonds (distance) C4'-P energy: -49.151 bonds (distance) P-C4' energy: -58.302 flat angles C4'-P-C4' energy: -57.132 flat angles P-C4'-P energy: -44.767 tors. eta vs tors. theta energy: -72.069 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: 2, replica: 1 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -1062.551352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.551352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.751352 (E_RNA) where: Base-Base interactions energy: -624.390 where: short stacking energy: -258.623 Base-Backbone interact. energy: -0.541 local terms energy: -300.820274 where: bonds (distance) C4'-P energy: -55.098 bonds (distance) P-C4' energy: -56.371 flat angles C4'-P-C4' energy: -69.832 flat angles P-C4'-P energy: -47.284 tors. eta vs tors. theta energy: -72.235 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: 3, replica: 7 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -1030.760841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.760841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.960841 (E_RNA) where: Base-Base interactions energy: -606.952 where: short stacking energy: -252.938 Base-Backbone interact. energy: -0.481 local terms energy: -286.528278 where: bonds (distance) C4'-P energy: -48.612 bonds (distance) P-C4' energy: -60.143 flat angles C4'-P-C4' energy: -64.658 flat angles P-C4'-P energy: -38.186 tors. eta vs tors. theta energy: -74.930 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: 4, replica: 6 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -990.804431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.804431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.404431 (E_RNA) where: Base-Base interactions energy: -573.767 where: short stacking energy: -240.292 Base-Backbone interact. energy: -0.705 local terms energy: -284.932114 where: bonds (distance) C4'-P energy: -58.130 bonds (distance) P-C4' energy: -57.050 flat angles C4'-P-C4' energy: -61.529 flat angles P-C4'-P energy: -36.426 tors. eta vs tors. theta energy: -71.798 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: 5, replica: 10 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -938.391881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.391881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.191881 (E_RNA) where: Base-Base interactions energy: -542.821 where: short stacking energy: -241.586 Base-Backbone interact. energy: -0.677 local terms energy: -261.693555 where: bonds (distance) C4'-P energy: -52.037 bonds (distance) P-C4' energy: -42.884 flat angles C4'-P-C4' energy: -61.392 flat angles P-C4'-P energy: -37.447 tors. eta vs tors. theta energy: -67.934 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: 6, replica: 3 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -868.903555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.903555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.703555 (E_RNA) where: Base-Base interactions energy: -490.094 where: short stacking energy: -223.129 Base-Backbone interact. energy: -0.961 local terms energy: -244.647917 where: bonds (distance) C4'-P energy: -50.082 bonds (distance) P-C4' energy: -51.425 flat angles C4'-P-C4' energy: -56.501 flat angles P-C4'-P energy: -19.134 tors. eta vs tors. theta energy: -67.505 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -804.121192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.121192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.721192 (E_RNA) where: Base-Base interactions energy: -437.258 where: short stacking energy: -191.106 Base-Backbone interact. energy: 4.524 local terms energy: -239.987813 where: bonds (distance) C4'-P energy: -55.395 bonds (distance) P-C4' energy: -51.256 flat angles C4'-P-C4' energy: -46.051 flat angles P-C4'-P energy: -26.835 tors. eta vs tors. theta energy: -60.450 Dist. restrs. and SS energy: -131.400 (S_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: 358 Temperature: 1.250000 Total energy: -787.790068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.790068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.190068 (E_RNA) where: Base-Base interactions energy: -429.191 where: short stacking energy: -178.925 Base-Backbone interact. energy: 4.423 local terms energy: -233.421491 where: bonds (distance) C4'-P energy: -51.280 bonds (distance) P-C4' energy: -48.907 flat angles C4'-P-C4' energy: -45.455 flat angles P-C4'-P energy: -38.769 tors. eta vs tors. theta energy: -49.010 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -780.143885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.143885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.143885 (E_RNA) where: Base-Base interactions energy: -413.260 where: short stacking energy: -169.868 Base-Backbone interact. energy: 0.315 local terms energy: -232.198959 where: bonds (distance) C4'-P energy: -60.936 bonds (distance) P-C4' energy: -51.813 flat angles C4'-P-C4' energy: -44.831 flat angles P-C4'-P energy: -28.698 tors. eta vs tors. theta energy: -45.920 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: 10, replica: 9 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -757.532184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.532184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.532184 (E_RNA) where: Base-Base interactions energy: -406.334 where: short stacking energy: -160.239 Base-Backbone interact. energy: -0.435 local terms energy: -215.763534 where: bonds (distance) C4'-P energy: -39.622 bonds (distance) P-C4' energy: -61.853 flat angles C4'-P-C4' energy: -39.818 flat angles P-C4'-P energy: -28.454 tors. eta vs tors. theta energy: -46.017 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: 1, replica: 4 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -1096.141335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.141335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.341335 (E_RNA) where: Base-Base interactions energy: -667.037 where: short stacking energy: -263.326 Base-Backbone interact. energy: -1.569 local terms energy: -290.735045 where: bonds (distance) C4'-P energy: -54.661 bonds (distance) P-C4' energy: -54.601 flat angles C4'-P-C4' energy: -63.061 flat angles P-C4'-P energy: -41.648 tors. eta vs tors. theta energy: -76.764 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: 1 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -1043.218063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.218063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.218063 (E_RNA) where: Base-Base interactions energy: -623.515 where: short stacking energy: -262.828 Base-Backbone interact. energy: 2.290 local terms energy: -286.992425 where: bonds (distance) C4'-P energy: -51.988 bonds (distance) P-C4' energy: -57.296 flat angles C4'-P-C4' energy: -63.124 flat angles P-C4'-P energy: -40.048 tors. eta vs tors. theta energy: -74.536 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: 3, replica: 7 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -1025.878589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.878589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.878589 (E_RNA) where: Base-Base interactions energy: -603.270 where: short stacking energy: -256.650 Base-Backbone interact. energy: -1.070 local terms energy: -286.538524 where: bonds (distance) C4'-P energy: -47.403 bonds (distance) P-C4' energy: -54.493 flat angles C4'-P-C4' energy: -64.361 flat angles P-C4'-P energy: -46.201 tors. eta vs tors. theta energy: -74.080 Dist. restrs. and SS energy: -135.000 (S_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: 359 Temperature: 1.050000 Total energy: -994.357698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.357698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.357698 (E_RNA) where: Base-Base interactions energy: -579.956 where: short stacking energy: -252.279 Base-Backbone interact. energy: -0.210 local terms energy: -279.192017 where: bonds (distance) C4'-P energy: -51.520 bonds (distance) P-C4' energy: -52.862 flat angles C4'-P-C4' energy: -61.376 flat angles P-C4'-P energy: -41.453 tors. eta vs tors. theta energy: -71.981 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: 5, replica: 10 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -893.256612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.256612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.856612 (E_RNA) where: Base-Base interactions energy: -492.400 where: short stacking energy: -230.984 Base-Backbone interact. energy: 3.254 local terms energy: -272.710325 where: bonds (distance) C4'-P energy: -49.972 bonds (distance) P-C4' energy: -59.941 flat angles C4'-P-C4' energy: -57.125 flat angles P-C4'-P energy: -37.038 tors. eta vs tors. theta energy: -68.634 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: 5 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -824.815949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.815949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.015949 (E_RNA) where: Base-Base interactions energy: -438.712 where: short stacking energy: -195.863 Base-Backbone interact. energy: -1.215 local terms energy: -248.088987 where: bonds (distance) C4'-P energy: -57.788 bonds (distance) P-C4' energy: -42.233 flat angles C4'-P-C4' energy: -62.816 flat angles P-C4'-P energy: -39.179 tors. eta vs tors. theta energy: -46.073 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: 7, replica: 3 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -822.050093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.050093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.050093 (E_RNA) where: Base-Base interactions energy: -451.108 where: short stacking energy: -196.108 Base-Backbone interact. energy: -1.111 local terms energy: -234.831459 where: bonds (distance) C4'-P energy: -48.249 bonds (distance) P-C4' energy: -48.055 flat angles C4'-P-C4' energy: -50.146 flat angles P-C4'-P energy: -36.456 tors. eta vs tors. theta energy: -51.925 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. 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: -809.710053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.710053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.510053 (E_RNA) where: Base-Base interactions energy: -454.629 where: short stacking energy: -177.212 Base-Backbone interact. energy: -2.659 local terms energy: -219.222094 where: bonds (distance) C4'-P energy: -48.566 bonds (distance) P-C4' energy: -37.303 flat angles C4'-P-C4' energy: -50.248 flat angles P-C4'-P energy: -29.334 tors. eta vs tors. theta energy: -53.772 Dist. restrs. and SS energy: -133.200 (S_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: 359 Temperature: 1.300000 Total energy: -774.149795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.149795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.349795 (E_RNA) where: Base-Base interactions energy: -422.157 where: short stacking energy: -178.124 Base-Backbone interact. energy: -1.487 local terms energy: -213.705751 where: bonds (distance) C4'-P energy: -37.756 bonds (distance) P-C4' energy: -37.234 flat angles C4'-P-C4' energy: -59.725 flat angles P-C4'-P energy: -32.274 tors. eta vs tors. theta energy: -46.717 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: 10, replica: 9 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -769.845389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.845389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.645389 (E_RNA) where: Base-Base interactions energy: -418.635 where: short stacking energy: -166.652 Base-Backbone interact. energy: -0.692 local terms energy: -226.317631 where: bonds (distance) C4'-P energy: -49.767 bonds (distance) P-C4' energy: -53.980 flat angles C4'-P-C4' energy: -55.235 flat angles P-C4'-P energy: -32.217 tors. eta vs tors. theta energy: -35.118 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: 4 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -1096.487113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.487113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.687113 (E_RNA) where: Base-Base interactions energy: -680.278 where: short stacking energy: -264.935 Base-Backbone interact. energy: -1.097 local terms energy: -278.311467 where: bonds (distance) C4'-P energy: -47.121 bonds (distance) P-C4' energy: -58.891 flat angles C4'-P-C4' energy: -65.621 flat angles P-C4'-P energy: -38.445 tors. eta vs tors. theta energy: -68.234 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: 2, replica: 1 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -1071.768813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.768813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.768813 (E_RNA) where: Base-Base interactions energy: -638.033 where: short stacking energy: -259.714 Base-Backbone interact. energy: -2.435 local terms energy: -296.301167 where: bonds (distance) C4'-P energy: -53.864 bonds (distance) P-C4' energy: -63.874 flat angles C4'-P-C4' energy: -62.983 flat angles P-C4'-P energy: -40.825 tors. eta vs tors. theta energy: -74.755 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: 3, replica: 6 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -1007.846037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.846037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.046037 (E_RNA) where: Base-Base interactions energy: -588.675 where: short stacking energy: -239.032 Base-Backbone interact. energy: -2.939 local terms energy: -279.431674 where: bonds (distance) C4'-P energy: -51.885 bonds (distance) P-C4' energy: -58.133 flat angles C4'-P-C4' energy: -60.175 flat angles P-C4'-P energy: -42.028 tors. eta vs tors. theta energy: -67.211 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -997.454689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.454689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.654689 (E_RNA) where: Base-Base interactions energy: -572.447 where: short stacking energy: -253.806 Base-Backbone interact. energy: -0.560 local terms energy: -287.647682 where: bonds (distance) C4'-P energy: -49.506 bonds (distance) P-C4' energy: -59.575 flat angles C4'-P-C4' energy: -58.772 flat angles P-C4'-P energy: -42.969 tors. eta vs tors. theta energy: -76.825 Dist. restrs. and SS energy: -136.800 (S_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: 360 Temperature: 1.100000 Total energy: -885.441318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.441318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.641318 (E_RNA) where: Base-Base interactions energy: -478.823 where: short stacking energy: -215.557 Base-Backbone interact. energy: -0.718 local terms energy: -269.099474 where: bonds (distance) C4'-P energy: -57.703 bonds (distance) P-C4' energy: -57.073 flat angles C4'-P-C4' energy: -55.938 flat angles P-C4'-P energy: -36.293 tors. eta vs tors. theta energy: -62.092 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -852.813814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.813814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.613814 (E_RNA) where: Base-Base interactions energy: -496.170 where: short stacking energy: -198.750 Base-Backbone interact. energy: -0.125 local terms energy: -223.319755 where: bonds (distance) C4'-P energy: -50.483 bonds (distance) P-C4' energy: -35.475 flat angles C4'-P-C4' energy: -50.664 flat angles P-C4'-P energy: -39.393 tors. eta vs tors. theta energy: -47.305 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: 7, replica: 8 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -893.681216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.681216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.681216 (E_RNA) where: Base-Base interactions energy: -495.034 where: short stacking energy: -191.541 Base-Backbone interact. energy: -3.091 local terms energy: -260.555501 where: bonds (distance) C4'-P energy: -49.376 bonds (distance) P-C4' energy: -55.393 flat angles C4'-P-C4' energy: -52.973 flat angles P-C4'-P energy: -38.953 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: 8, replica: 3 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -821.901196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.901196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.101196 (E_RNA) where: Base-Base interactions energy: -430.851 where: short stacking energy: -194.996 Base-Backbone interact. energy: -2.055 local terms energy: -252.195030 where: bonds (distance) C4'-P energy: -42.246 bonds (distance) P-C4' energy: -59.496 flat angles C4'-P-C4' energy: -54.522 flat angles P-C4'-P energy: -40.325 tors. eta vs tors. theta energy: -55.606 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: 9, replica: 9 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -784.080181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.080181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.880181 (E_RNA) where: Base-Base interactions energy: -419.877 where: short stacking energy: -181.036 Base-Backbone interact. energy: -0.195 local terms energy: -230.807373 where: bonds (distance) C4'-P energy: -47.077 bonds (distance) P-C4' energy: -48.575 flat angles C4'-P-C4' energy: -55.245 flat angles P-C4'-P energy: -32.022 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: 10, replica: 2 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -744.794743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.794743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.594743 (E_RNA) where: Base-Base interactions energy: -389.935 where: short stacking energy: -160.506 Base-Backbone interact. energy: 1.950 local terms energy: -223.610336 where: bonds (distance) C4'-P energy: -53.383 bonds (distance) P-C4' energy: -51.619 flat angles C4'-P-C4' energy: -44.491 flat angles P-C4'-P energy: -35.476 tors. eta vs tors. theta energy: -38.641 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: 1, replica: 4 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -1100.026527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.026527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.826527 (E_RNA) where: Base-Base interactions energy: -679.933 where: short stacking energy: -252.320 Base-Backbone interact. energy: 0.729 local terms energy: -287.621763 where: bonds (distance) C4'-P energy: -61.023 bonds (distance) P-C4' energy: -57.881 flat angles C4'-P-C4' energy: -55.804 flat angles P-C4'-P energy: -42.103 tors. eta vs tors. theta energy: -70.810 Dist. restrs. and SS energy: -133.200 (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: 1 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -1062.026055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.026055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.026055 (E_RNA) where: Base-Base interactions energy: -635.051 where: short stacking energy: -247.839 Base-Backbone interact. energy: -0.829 local terms energy: -291.146472 where: bonds (distance) C4'-P energy: -59.895 bonds (distance) P-C4' energy: -60.154 flat angles C4'-P-C4' energy: -56.468 flat angles P-C4'-P energy: -40.561 tors. eta vs tors. theta energy: -74.068 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: 3, replica: 6 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -995.888645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.888645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.088645 (E_RNA) where: Base-Base interactions energy: -575.002 where: short stacking energy: -249.666 Base-Backbone interact. energy: -1.998 local terms energy: -282.089198 where: bonds (distance) C4'-P energy: -60.241 bonds (distance) P-C4' energy: -59.829 flat angles C4'-P-C4' energy: -50.498 flat angles P-C4'-P energy: -44.411 tors. eta vs tors. theta energy: -67.110 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: 4, replica: 7 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -1002.432771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.432771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.232771 (E_RNA) where: Base-Base interactions energy: -594.160 where: short stacking energy: -240.766 Base-Backbone interact. energy: -0.337 local terms energy: -274.736393 where: bonds (distance) C4'-P energy: -50.840 bonds (distance) P-C4' energy: -56.166 flat angles C4'-P-C4' energy: -51.875 flat angles P-C4'-P energy: -39.951 tors. eta vs tors. theta energy: -75.905 Dist. restrs. and SS energy: -133.200 (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: 361 Temperature: 1.100000 Total energy: -882.724870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.724870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.724870 (E_RNA) where: Base-Base interactions energy: -491.181 where: short stacking energy: -221.608 Base-Backbone interact. energy: 2.660 local terms energy: -259.203855 where: bonds (distance) C4'-P energy: -48.428 bonds (distance) P-C4' energy: -44.354 flat angles C4'-P-C4' energy: -65.221 flat angles P-C4'-P energy: -45.525 tors. eta vs tors. theta energy: -55.676 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: 6, replica: 8 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -895.195618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.195618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.995618 (E_RNA) where: Base-Base interactions energy: -499.320 where: short stacking energy: -217.077 Base-Backbone interact. energy: -1.718 local terms energy: -260.957451 where: bonds (distance) C4'-P energy: -51.781 bonds (distance) P-C4' energy: -47.039 flat angles C4'-P-C4' energy: -62.901 flat angles P-C4'-P energy: -31.747 tors. eta vs tors. theta energy: -67.490 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: 7, replica: 5 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -795.584251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.584251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.784251 (E_RNA) where: Base-Base interactions energy: -439.198 where: short stacking energy: -171.598 Base-Backbone interact. energy: -0.283 local terms energy: -219.302983 where: bonds (distance) C4'-P energy: -50.476 bonds (distance) P-C4' energy: -42.336 flat angles C4'-P-C4' energy: -49.357 flat angles P-C4'-P energy: -33.143 tors. eta vs tors. theta energy: -43.991 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: 8, replica: 9 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -812.010554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.010554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.410554 (E_RNA) where: Base-Base interactions energy: -452.387 where: short stacking energy: -196.866 Base-Backbone interact. energy: 0.174 local terms energy: -230.197241 where: bonds (distance) C4'-P energy: -45.141 bonds (distance) P-C4' energy: -42.455 flat angles C4'-P-C4' energy: -58.556 flat angles P-C4'-P energy: -32.575 tors. eta vs tors. theta energy: -51.470 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -803.948283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.948283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.748283 (E_RNA) where: Base-Base interactions energy: -439.937 where: short stacking energy: -185.537 Base-Backbone interact. energy: -0.551 local terms energy: -230.259738 where: bonds (distance) C4'-P energy: -50.415 bonds (distance) P-C4' energy: -48.782 flat angles C4'-P-C4' energy: -50.759 flat angles P-C4'-P energy: -34.528 tors. eta vs tors. theta energy: -45.776 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: 10, replica: 2 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -769.221929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.221929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.021929 (E_RNA) where: Base-Base interactions energy: -421.901 where: short stacking energy: -177.482 Base-Backbone interact. energy: 0.620 local terms energy: -214.740644 where: bonds (distance) C4'-P energy: -42.658 bonds (distance) P-C4' energy: -34.902 flat angles C4'-P-C4' energy: -49.194 flat angles P-C4'-P energy: -35.395 tors. eta vs tors. theta energy: -52.591 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -1097.115691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.115691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.315691 (E_RNA) where: Base-Base interactions energy: -667.710 where: short stacking energy: -261.055 Base-Backbone interact. energy: -2.166 local terms energy: -290.439845 where: bonds (distance) C4'-P energy: -57.329 bonds (distance) P-C4' energy: -59.883 flat angles C4'-P-C4' energy: -65.656 flat angles P-C4'-P energy: -35.453 tors. eta vs tors. theta energy: -72.118 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: 2, replica: 1 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -1049.056017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.056017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.256017 (E_RNA) where: Base-Base interactions energy: -632.898 where: short stacking energy: -244.845 Base-Backbone interact. energy: -0.908 local terms energy: -278.450153 where: bonds (distance) C4'-P energy: -59.763 bonds (distance) P-C4' energy: -48.369 flat angles C4'-P-C4' energy: -61.631 flat angles P-C4'-P energy: -40.981 tors. eta vs tors. theta energy: -67.707 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -1019.487826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.487826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.287826 (E_RNA) where: Base-Base interactions energy: -584.601 where: short stacking energy: -242.481 Base-Backbone interact. energy: -0.860 local terms energy: -300.826827 where: bonds (distance) C4'-P energy: -63.053 bonds (distance) P-C4' energy: -55.130 flat angles C4'-P-C4' energy: -56.865 flat angles P-C4'-P energy: -41.573 tors. eta vs tors. theta energy: -84.206 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: 4, replica: 6 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -978.266954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.266954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.066954 (E_RNA) where: Base-Base interactions energy: -559.396 where: short stacking energy: -235.181 Base-Backbone interact. energy: 0.202 local terms energy: -285.872903 where: bonds (distance) C4'-P energy: -61.528 bonds (distance) P-C4' energy: -54.693 flat angles C4'-P-C4' energy: -60.952 flat angles P-C4'-P energy: -35.070 tors. eta vs tors. theta energy: -73.630 Dist. restrs. and SS energy: -133.200 (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: 362 Temperature: 1.100000 Total energy: -892.528409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.528409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.528409 (E_RNA) where: Base-Base interactions energy: -502.420 where: short stacking energy: -208.199 Base-Backbone interact. energy: -1.614 local terms energy: -253.494213 where: bonds (distance) C4'-P energy: -53.551 bonds (distance) P-C4' energy: -52.656 flat angles C4'-P-C4' energy: -53.149 flat angles P-C4'-P energy: -31.662 tors. eta vs tors. theta energy: -62.477 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: 6, replica: 10 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -884.794497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.794497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.994497 (E_RNA) where: Base-Base interactions energy: -490.175 where: short stacking energy: -205.098 Base-Backbone interact. energy: -1.264 local terms energy: -256.555752 where: bonds (distance) C4'-P energy: -52.570 bonds (distance) P-C4' energy: -47.749 flat angles C4'-P-C4' energy: -50.804 flat angles P-C4'-P energy: -40.937 tors. eta vs tors. theta energy: -64.495 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: 7, replica: 9 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -811.466730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.466730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.866730 (E_RNA) where: Base-Base interactions energy: -443.729 where: short stacking energy: -187.885 Base-Backbone interact. energy: 1.284 local terms energy: -239.421630 where: bonds (distance) C4'-P energy: -52.207 bonds (distance) P-C4' energy: -58.608 flat angles C4'-P-C4' energy: -51.956 flat angles P-C4'-P energy: -34.910 tors. eta vs tors. theta energy: -41.741 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: 8, replica: 5 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -788.147286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.147286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.147286 (E_RNA) where: Base-Base interactions energy: -430.850 where: short stacking energy: -198.674 Base-Backbone interact. energy: -0.424 local terms energy: -221.873822 where: bonds (distance) C4'-P energy: -39.852 bonds (distance) P-C4' energy: -49.964 flat angles C4'-P-C4' energy: -45.612 flat angles P-C4'-P energy: -37.875 tors. eta vs tors. theta energy: -48.570 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: 9, replica: 2 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -797.922507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.922507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.122507 (E_RNA) where: Base-Base interactions energy: -440.385 where: short stacking energy: -187.441 Base-Backbone interact. energy: 0.002 local terms energy: -220.738733 where: bonds (distance) C4'-P energy: -37.306 bonds (distance) P-C4' energy: -44.668 flat angles C4'-P-C4' energy: -51.205 flat angles P-C4'-P energy: -35.136 tors. eta vs tors. theta energy: -52.423 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: 10, replica: 3 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -799.032564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.032564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.232564 (E_RNA) where: Base-Base interactions energy: -442.825 where: short stacking energy: -185.887 Base-Backbone interact. energy: 1.926 local terms energy: -230.333180 where: bonds (distance) C4'-P energy: -53.268 bonds (distance) P-C4' energy: -42.979 flat angles C4'-P-C4' energy: -50.540 flat angles P-C4'-P energy: -29.034 tors. eta vs tors. theta energy: -54.511 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -1080.677889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.677889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.877889 (E_RNA) where: Base-Base interactions energy: -680.882 where: short stacking energy: -269.463 Base-Backbone interact. energy: -1.616 local terms energy: -261.380055 where: bonds (distance) C4'-P energy: -43.344 bonds (distance) P-C4' energy: -57.448 flat angles C4'-P-C4' energy: -56.248 flat angles P-C4'-P energy: -35.988 tors. eta vs tors. theta energy: -68.352 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: 2, replica: 1 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -1072.265742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.265742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.465742 (E_RNA) where: Base-Base interactions energy: -636.768 where: short stacking energy: -253.249 Base-Backbone interact. energy: 1.864 local terms energy: -300.561961 where: bonds (distance) C4'-P energy: -56.964 bonds (distance) P-C4' energy: -63.042 flat angles C4'-P-C4' energy: -66.248 flat angles P-C4'-P energy: -36.420 tors. eta vs tors. theta energy: -77.888 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: 3, replica: 7 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -1008.326894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.326894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.126894 (E_RNA) where: Base-Base interactions energy: -586.916 where: short stacking energy: -254.336 Base-Backbone interact. energy: -2.167 local terms energy: -286.043193 where: bonds (distance) C4'-P energy: -43.013 bonds (distance) P-C4' energy: -63.850 flat angles C4'-P-C4' energy: -54.810 flat angles P-C4'-P energy: -45.523 tors. eta vs tors. theta energy: -78.847 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: 4, replica: 6 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -975.233307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.233307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.233307 (E_RNA) where: Base-Base interactions energy: -581.332 where: short stacking energy: -238.030 Base-Backbone interact. energy: -0.224 local terms energy: -258.677430 where: bonds (distance) C4'-P energy: -44.164 bonds (distance) P-C4' energy: -47.044 flat angles C4'-P-C4' energy: -57.823 flat angles P-C4'-P energy: -35.390 tors. eta vs tors. theta energy: -74.257 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: 5, replica: 8 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -930.757281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.757281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.757281 (E_RNA) where: Base-Base interactions energy: -537.723 where: short stacking energy: -228.360 Base-Backbone interact. energy: -0.628 local terms energy: -257.406546 where: bonds (distance) C4'-P energy: -37.429 bonds (distance) P-C4' energy: -51.326 flat angles C4'-P-C4' energy: -61.075 flat angles P-C4'-P energy: -41.055 tors. eta vs tors. theta energy: -66.522 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -851.400838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.400838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.600838 (E_RNA) where: Base-Base interactions energy: -473.261 where: short stacking energy: -207.626 Base-Backbone interact. energy: 0.378 local terms energy: -241.717536 where: bonds (distance) C4'-P energy: -52.919 bonds (distance) P-C4' energy: -48.202 flat angles C4'-P-C4' energy: -54.180 flat angles P-C4'-P energy: -32.625 tors. eta vs tors. theta energy: -53.791 Dist. restrs. and SS energy: -136.800 (S_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: 363 Temperature: 1.200000 Total energy: -843.096230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.096230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.896230 (E_RNA) where: Base-Base interactions energy: -473.476 where: short stacking energy: -208.392 Base-Backbone interact. energy: -1.210 local terms energy: -235.210431 where: bonds (distance) C4'-P energy: -39.757 bonds (distance) P-C4' energy: -53.957 flat angles C4'-P-C4' energy: -51.052 flat angles P-C4'-P energy: -34.261 tors. eta vs tors. theta energy: -56.184 Dist. restrs. and SS energy: -133.200 (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: 363 Temperature: 1.250000 Total energy: -806.007975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.007975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.207975 (E_RNA) where: Base-Base interactions energy: -433.958 where: short stacking energy: -169.803 Base-Backbone interact. energy: -0.661 local terms energy: -234.588743 where: bonds (distance) C4'-P energy: -40.873 bonds (distance) P-C4' energy: -55.252 flat angles C4'-P-C4' energy: -52.029 flat angles P-C4'-P energy: -37.249 tors. eta vs tors. theta energy: -49.186 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: 9, replica: 5 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -782.306843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.306843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.306843 (E_RNA) where: Base-Base interactions energy: -441.970 where: short stacking energy: -182.517 Base-Backbone interact. energy: -1.347 local terms energy: -203.990537 where: bonds (distance) C4'-P energy: -41.588 bonds (distance) P-C4' energy: -49.549 flat angles C4'-P-C4' energy: -38.903 flat angles P-C4'-P energy: -23.740 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: 10, replica: 3 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -751.415397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.415397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.015397 (E_RNA) where: Base-Base interactions energy: -408.175 where: short stacking energy: -172.116 Base-Backbone interact. energy: -0.733 local terms energy: -211.107875 where: bonds (distance) C4'-P energy: -35.176 bonds (distance) P-C4' energy: -49.738 flat angles C4'-P-C4' energy: -44.757 flat angles P-C4'-P energy: -28.186 tors. eta vs tors. theta energy: -53.251 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -1071.538829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.538829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.338829 (E_RNA) where: Base-Base interactions energy: -670.130 where: short stacking energy: -252.674 Base-Backbone interact. energy: -0.975 local terms energy: -267.234259 where: bonds (distance) C4'-P energy: -55.658 bonds (distance) P-C4' energy: -55.590 flat angles C4'-P-C4' energy: -51.051 flat angles P-C4'-P energy: -36.393 tors. eta vs tors. theta energy: -68.542 Dist. restrs. and SS energy: -133.200 (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: 1 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -1058.602235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.602235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.802235 (E_RNA) where: Base-Base interactions energy: -630.228 where: short stacking energy: -267.824 Base-Backbone interact. energy: -1.325 local terms energy: -290.248739 where: bonds (distance) C4'-P energy: -53.678 bonds (distance) P-C4' energy: -57.937 flat angles C4'-P-C4' energy: -60.847 flat angles P-C4'-P energy: -43.912 tors. eta vs tors. theta energy: -73.875 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: 3, replica: 7 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -1036.720348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.720348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.720348 (E_RNA) where: Base-Base interactions energy: -614.094 where: short stacking energy: -261.916 Base-Backbone interact. energy: -0.650 local terms energy: -286.976018 where: bonds (distance) C4'-P energy: -47.270 bonds (distance) P-C4' energy: -53.299 flat angles C4'-P-C4' energy: -62.410 flat angles P-C4'-P energy: -42.843 tors. eta vs tors. theta energy: -81.154 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: 4, replica: 6 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -990.804792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.804792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.804792 (E_RNA) where: Base-Base interactions energy: -588.623 where: short stacking energy: -249.801 Base-Backbone interact. energy: 3.160 local terms energy: -270.342246 where: bonds (distance) C4'-P energy: -59.200 bonds (distance) P-C4' energy: -47.507 flat angles C4'-P-C4' energy: -56.739 flat angles P-C4'-P energy: -40.040 tors. eta vs tors. theta energy: -66.855 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -875.179371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.179371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.779371 (E_RNA) where: Base-Base interactions energy: -478.759 where: short stacking energy: -221.066 Base-Backbone interact. energy: 1.740 local terms energy: -266.761018 where: bonds (distance) C4'-P energy: -52.349 bonds (distance) P-C4' energy: -46.760 flat angles C4'-P-C4' energy: -61.476 flat angles P-C4'-P energy: -32.239 tors. eta vs tors. theta energy: -73.938 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: 6, replica: 8 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -889.453249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.453249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.653249 (E_RNA) where: Base-Base interactions energy: -497.850 where: short stacking energy: -203.360 Base-Backbone interact. energy: -1.823 local terms energy: -252.980225 where: bonds (distance) C4'-P energy: -38.515 bonds (distance) P-C4' energy: -57.656 flat angles C4'-P-C4' energy: -57.314 flat angles P-C4'-P energy: -34.881 tors. eta vs tors. theta energy: -64.615 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: 7, replica: 10 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -828.580907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.580907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.380907 (E_RNA) where: Base-Base interactions energy: -439.174 where: short stacking energy: -191.298 Base-Backbone interact. energy: -1.714 local terms energy: -254.492487 where: bonds (distance) C4'-P energy: -55.195 bonds (distance) P-C4' energy: -50.681 flat angles C4'-P-C4' energy: -57.976 flat angles P-C4'-P energy: -32.646 tors. eta vs tors. theta energy: -57.996 Dist. restrs. and SS energy: -133.200 (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: 364 Temperature: 1.250000 Total energy: -834.234658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.234658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.434658 (E_RNA) where: Base-Base interactions energy: -458.729 where: short stacking energy: -193.775 Base-Backbone interact. energy: -2.028 local terms energy: -236.677329 where: bonds (distance) C4'-P energy: -48.292 bonds (distance) P-C4' energy: -54.118 flat angles C4'-P-C4' energy: -43.666 flat angles P-C4'-P energy: -27.340 tors. eta vs tors. theta energy: -63.261 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: 9, replica: 3 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -767.333023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.333023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.533023 (E_RNA) where: Base-Base interactions energy: -394.725 where: short stacking energy: -167.553 Base-Backbone interact. energy: -0.248 local terms energy: -235.559820 where: bonds (distance) C4'-P energy: -62.591 bonds (distance) P-C4' energy: -52.099 flat angles C4'-P-C4' energy: -54.252 flat angles P-C4'-P energy: -19.115 tors. eta vs tors. theta energy: -47.504 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: 5 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -741.386103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.386103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.386103 (E_RNA) where: Base-Base interactions energy: -413.270 where: short stacking energy: -176.580 Base-Backbone interact. energy: 11.214 local terms energy: -213.329731 where: bonds (distance) C4'-P energy: -49.878 bonds (distance) P-C4' energy: -48.542 flat angles C4'-P-C4' energy: -41.930 flat angles P-C4'-P energy: -29.903 tors. eta vs tors. theta energy: -43.076 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -1087.510115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.510115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.510115 (E_RNA) where: Base-Base interactions energy: -683.512 where: short stacking energy: -259.769 Base-Backbone interact. energy: -1.688 local terms energy: -267.310304 where: bonds (distance) C4'-P energy: -50.401 bonds (distance) P-C4' energy: -57.404 flat angles C4'-P-C4' energy: -55.941 flat angles P-C4'-P energy: -33.772 tors. eta vs tors. theta energy: -69.792 Dist. restrs. and SS energy: -135.000 (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: 365 Temperature: 0.950000 Total energy: -1024.457892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.457892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.057892 (E_RNA) where: Base-Base interactions energy: -606.381 where: short stacking energy: -267.777 Base-Backbone interact. energy: -1.146 local terms energy: -285.530753 where: bonds (distance) C4'-P energy: -54.418 bonds (distance) P-C4' energy: -51.533 flat angles C4'-P-C4' energy: -58.280 flat angles P-C4'-P energy: -42.281 tors. eta vs tors. theta energy: -79.018 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -1022.094627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.094627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.094627 (E_RNA) where: Base-Base interactions energy: -622.799 where: short stacking energy: -258.704 Base-Backbone interact. energy: -0.364 local terms energy: -263.932158 where: bonds (distance) C4'-P energy: -42.768 bonds (distance) P-C4' energy: -51.050 flat angles C4'-P-C4' energy: -61.178 flat angles P-C4'-P energy: -37.277 tors. eta vs tors. theta energy: -71.659 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: 4, replica: 6 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -976.851134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.851134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.851134 (E_RNA) where: Base-Base interactions energy: -564.164 where: short stacking energy: -252.854 Base-Backbone interact. energy: 0.886 local terms energy: -278.573024 where: bonds (distance) C4'-P energy: -44.257 bonds (distance) P-C4' energy: -58.231 flat angles C4'-P-C4' energy: -62.934 flat angles P-C4'-P energy: -40.796 tors. eta vs tors. theta energy: -72.356 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: 9 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -927.492272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.492272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.692272 (E_RNA) where: Base-Base interactions energy: -533.603 where: short stacking energy: -216.044 Base-Backbone interact. energy: 2.327 local terms energy: -259.416292 where: bonds (distance) C4'-P energy: -49.493 bonds (distance) P-C4' energy: -55.942 flat angles C4'-P-C4' energy: -55.219 flat angles P-C4'-P energy: -42.800 tors. eta vs tors. theta energy: -55.962 Dist. restrs. and SS energy: -136.800 (S_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: 365 Temperature: 1.150000 Total energy: -872.462699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.462699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.462699 (E_RNA) where: Base-Base interactions energy: -489.274 where: short stacking energy: -200.533 Base-Backbone interact. energy: 0.401 local terms energy: -248.590088 where: bonds (distance) C4'-P energy: -50.232 bonds (distance) P-C4' energy: -51.993 flat angles C4'-P-C4' energy: -58.341 flat angles P-C4'-P energy: -31.413 tors. eta vs tors. theta energy: -56.612 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: 7, replica: 10 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -838.442487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.442487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.642487 (E_RNA) where: Base-Base interactions energy: -467.227 where: short stacking energy: -200.766 Base-Backbone interact. energy: -4.485 local terms energy: -229.930405 where: bonds (distance) C4'-P energy: -40.951 bonds (distance) P-C4' energy: -40.125 flat angles C4'-P-C4' energy: -51.305 flat angles P-C4'-P energy: -39.179 tors. eta vs tors. theta energy: -58.370 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: 2 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -809.719457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.719457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.119457 (E_RNA) where: Base-Base interactions energy: -452.839 where: short stacking energy: -190.740 Base-Backbone interact. energy: 1.364 local terms energy: -228.644438 where: bonds (distance) C4'-P energy: -40.533 bonds (distance) P-C4' energy: -49.513 flat angles C4'-P-C4' energy: -58.721 flat angles P-C4'-P energy: -28.740 tors. eta vs tors. theta energy: -51.137 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: 3 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -790.330927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.330927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.530927 (E_RNA) where: Base-Base interactions energy: -430.302 where: short stacking energy: -185.821 Base-Backbone interact. energy: -0.986 local terms energy: -222.242267 where: bonds (distance) C4'-P energy: -30.749 bonds (distance) P-C4' energy: -51.365 flat angles C4'-P-C4' energy: -53.799 flat angles P-C4'-P energy: -36.251 tors. eta vs tors. theta energy: -50.079 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: 10, replica: 5 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -757.752491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.752491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.552491 (E_RNA) where: Base-Base interactions energy: -395.211 where: short stacking energy: -168.989 Base-Backbone interact. energy: -1.137 local terms energy: -228.204553 where: bonds (distance) C4'-P energy: -51.278 bonds (distance) P-C4' energy: -54.559 flat angles C4'-P-C4' energy: -47.105 flat angles P-C4'-P energy: -36.570 tors. eta vs tors. theta energy: -38.692 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -1074.758680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.758680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.758680 (E_RNA) where: Base-Base interactions energy: -656.667 where: short stacking energy: -256.782 Base-Backbone interact. energy: -1.548 local terms energy: -281.543690 where: bonds (distance) C4'-P energy: -50.127 bonds (distance) P-C4' energy: -55.147 flat angles C4'-P-C4' energy: -57.246 flat angles P-C4'-P energy: -44.267 tors. eta vs tors. theta energy: -74.757 Dist. restrs. and SS energy: -135.000 (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: 366 Temperature: 0.950000 Total energy: -1059.700047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.700047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.900047 (E_RNA) where: Base-Base interactions energy: -628.732 where: short stacking energy: -277.018 Base-Backbone interact. energy: -0.365 local terms energy: -293.803192 where: bonds (distance) C4'-P energy: -45.473 bonds (distance) P-C4' energy: -56.388 flat angles C4'-P-C4' energy: -64.572 flat angles P-C4'-P energy: -39.852 tors. eta vs tors. theta energy: -87.519 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: 3, replica: 1 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -1028.879415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.879415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.079415 (E_RNA) where: Base-Base interactions energy: -633.539 where: short stacking energy: -257.067 Base-Backbone interact. energy: 0.796 local terms energy: -259.335669 where: bonds (distance) C4'-P energy: -55.731 bonds (distance) P-C4' energy: -51.183 flat angles C4'-P-C4' energy: -49.370 flat angles P-C4'-P energy: -28.056 tors. eta vs tors. theta energy: -74.996 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -995.546015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.546015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.546015 (E_RNA) where: Base-Base interactions energy: -571.056 where: short stacking energy: -254.376 Base-Backbone interact. energy: -0.925 local terms energy: -288.565497 where: bonds (distance) C4'-P energy: -53.473 bonds (distance) P-C4' energy: -44.506 flat angles C4'-P-C4' energy: -57.910 flat angles P-C4'-P energy: -45.766 tors. eta vs tors. theta energy: -86.911 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -887.621872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.621872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.621872 (E_RNA) where: Base-Base interactions energy: -500.411 where: short stacking energy: -216.223 Base-Backbone interact. energy: -0.212 local terms energy: -251.998317 where: bonds (distance) C4'-P energy: -42.764 bonds (distance) P-C4' energy: -39.114 flat angles C4'-P-C4' energy: -64.312 flat angles P-C4'-P energy: -44.958 tors. eta vs tors. theta energy: -60.849 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: 6, replica: 8 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -863.328944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.328944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.528944 (E_RNA) where: Base-Base interactions energy: -489.009 where: short stacking energy: -211.903 Base-Backbone interact. energy: 0.997 local terms energy: -238.516528 where: bonds (distance) C4'-P energy: -41.029 bonds (distance) P-C4' energy: -54.594 flat angles C4'-P-C4' energy: -50.084 flat angles P-C4'-P energy: -38.050 tors. eta vs tors. theta energy: -54.760 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: 7, replica: 2 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -829.044476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.044476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.644476 (E_RNA) where: Base-Base interactions energy: -465.349 where: short stacking energy: -207.121 Base-Backbone interact. energy: -0.912 local terms energy: -231.383495 where: bonds (distance) C4'-P energy: -41.230 bonds (distance) P-C4' energy: -48.840 flat angles C4'-P-C4' energy: -57.657 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -60.570 Dist. restrs. and SS energy: -131.400 (S_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: 366 Temperature: 1.250000 Total energy: -825.799182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.799182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.199182 (E_RNA) where: Base-Base interactions energy: -470.637 where: short stacking energy: -191.449 Base-Backbone interact. energy: -1.528 local terms energy: -224.034167 where: bonds (distance) C4'-P energy: -43.205 bonds (distance) P-C4' energy: -46.437 flat angles C4'-P-C4' energy: -45.963 flat angles P-C4'-P energy: -35.112 tors. eta vs tors. theta energy: -53.317 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -795.648470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.648470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.648470 (E_RNA) where: Base-Base interactions energy: -433.490 where: short stacking energy: -192.895 Base-Backbone interact. energy: -1.573 local terms energy: -225.585048 where: bonds (distance) C4'-P energy: -38.127 bonds (distance) P-C4' energy: -59.353 flat angles C4'-P-C4' energy: -54.729 flat angles P-C4'-P energy: -23.885 tors. eta vs tors. theta energy: -49.491 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: 10, replica: 5 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -736.615541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.615541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.415541 (E_RNA) where: Base-Base interactions energy: -399.325 where: short stacking energy: -165.922 Base-Backbone interact. energy: -1.154 local terms energy: -202.937343 where: bonds (distance) C4'-P energy: -43.394 bonds (distance) P-C4' energy: -51.069 flat angles C4'-P-C4' energy: -41.755 flat angles P-C4'-P energy: -28.490 tors. eta vs tors. theta energy: -38.230 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -1095.453261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.453261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.653261 (E_RNA) where: Base-Base interactions energy: -677.501 where: short stacking energy: -257.522 Base-Backbone interact. energy: -0.371 local terms energy: -280.781230 where: bonds (distance) C4'-P energy: -62.370 bonds (distance) P-C4' energy: -56.084 flat angles C4'-P-C4' energy: -52.797 flat angles P-C4'-P energy: -37.128 tors. eta vs tors. theta energy: -72.403 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: 2, replica: 1 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -1064.815438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.815438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.015438 (E_RNA) where: Base-Base interactions energy: -642.090 where: short stacking energy: -243.275 Base-Backbone interact. energy: -1.156 local terms energy: -284.768873 where: bonds (distance) C4'-P energy: -56.261 bonds (distance) P-C4' energy: -56.377 flat angles C4'-P-C4' energy: -54.862 flat angles P-C4'-P energy: -44.195 tors. eta vs tors. theta energy: -73.073 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: 3, replica: 7 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -1032.866870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.866870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.066870 (E_RNA) where: Base-Base interactions energy: -595.880 where: short stacking energy: -270.035 Base-Backbone interact. energy: -2.016 local terms energy: -298.171073 where: bonds (distance) C4'-P energy: -52.842 bonds (distance) P-C4' energy: -58.281 flat angles C4'-P-C4' energy: -62.866 flat angles P-C4'-P energy: -40.326 tors. eta vs tors. theta energy: -83.856 Dist. restrs. and SS energy: -136.800 (S_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: 367 Temperature: 1.050000 Total energy: -1004.990700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.990700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.190700 (E_RNA) where: Base-Base interactions energy: -574.395 where: short stacking energy: -262.476 Base-Backbone interact. energy: -0.081 local terms energy: -293.714947 where: bonds (distance) C4'-P energy: -53.713 bonds (distance) P-C4' energy: -56.134 flat angles C4'-P-C4' energy: -61.233 flat angles P-C4'-P energy: -41.659 tors. eta vs tors. theta energy: -80.974 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: 5, replica: 9 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -859.471816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.471816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.471816 (E_RNA) where: Base-Base interactions energy: -490.567 where: short stacking energy: -224.528 Base-Backbone interact. energy: -1.274 local terms energy: -232.631068 where: bonds (distance) C4'-P energy: -42.204 bonds (distance) P-C4' energy: -52.099 flat angles C4'-P-C4' energy: -54.324 flat angles P-C4'-P energy: -26.825 tors. eta vs tors. theta energy: -57.179 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: 6, replica: 2 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -873.235950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.235950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.235950 (E_RNA) where: Base-Base interactions energy: -491.091 where: short stacking energy: -222.401 Base-Backbone interact. energy: 0.889 local terms energy: -248.034536 where: bonds (distance) C4'-P energy: -51.760 bonds (distance) P-C4' energy: -50.416 flat angles C4'-P-C4' energy: -52.888 flat angles P-C4'-P energy: -31.151 tors. eta vs tors. theta energy: -61.820 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: 7, replica: 8 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -880.131796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.131796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.731796 (E_RNA) where: Base-Base interactions energy: -504.684 where: short stacking energy: -203.111 Base-Backbone interact. energy: -1.222 local terms energy: -242.826196 where: bonds (distance) C4'-P energy: -41.358 bonds (distance) P-C4' energy: -58.817 flat angles C4'-P-C4' energy: -48.825 flat angles P-C4'-P energy: -43.205 tors. eta vs tors. theta energy: -50.621 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: 8, replica: 3 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -807.099685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.099685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.899685 (E_RNA) where: Base-Base interactions energy: -439.192 where: short stacking energy: -188.767 Base-Backbone interact. energy: -0.702 local terms energy: -234.005684 where: bonds (distance) C4'-P energy: -29.913 bonds (distance) P-C4' energy: -52.876 flat angles C4'-P-C4' energy: -54.641 flat angles P-C4'-P energy: -38.724 tors. eta vs tors. theta energy: -57.852 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: 9, replica: 10 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -811.776033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.776033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.776033 (E_RNA) where: Base-Base interactions energy: -459.995 where: short stacking energy: -197.061 Base-Backbone interact. energy: -1.301 local terms energy: -215.480731 where: bonds (distance) C4'-P energy: -43.059 bonds (distance) P-C4' energy: -35.438 flat angles C4'-P-C4' energy: -54.981 flat angles P-C4'-P energy: -24.029 tors. eta vs tors. theta energy: -57.973 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: 10, replica: 5 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -735.958757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.958757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.758757 (E_RNA) where: Base-Base interactions energy: -396.072 where: short stacking energy: -169.486 Base-Backbone interact. energy: 0.235 local terms energy: -206.921306 where: bonds (distance) C4'-P energy: -52.322 bonds (distance) P-C4' energy: -34.557 flat angles C4'-P-C4' energy: -47.723 flat angles P-C4'-P energy: -30.314 tors. eta vs tors. theta energy: -42.005 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -1103.924342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.924342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.124342 (E_RNA) where: Base-Base interactions energy: -678.087 where: short stacking energy: -265.537 Base-Backbone interact. energy: -1.404 local terms energy: -287.633315 where: bonds (distance) C4'-P energy: -54.506 bonds (distance) P-C4' energy: -63.227 flat angles C4'-P-C4' energy: -54.187 flat angles P-C4'-P energy: -40.000 tors. eta vs tors. theta energy: -75.714 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -1080.740141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.740141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.540141 (E_RNA) where: Base-Base interactions energy: -660.588 where: short stacking energy: -266.670 Base-Backbone interact. energy: -0.352 local terms energy: -286.599873 where: bonds (distance) C4'-P energy: -51.654 bonds (distance) P-C4' energy: -59.177 flat angles C4'-P-C4' energy: -63.205 flat angles P-C4'-P energy: -32.901 tors. eta vs tors. theta energy: -79.664 Dist. restrs. and SS energy: -133.200 (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: 368 Temperature: 1.000000 Total energy: -1025.146612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.146612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.146612 (E_RNA) where: Base-Base interactions energy: -601.880 where: short stacking energy: -269.465 Base-Backbone interact. energy: -0.744 local terms energy: -287.522463 where: bonds (distance) C4'-P energy: -52.026 bonds (distance) P-C4' energy: -57.408 flat angles C4'-P-C4' energy: -61.442 flat angles P-C4'-P energy: -40.194 tors. eta vs tors. theta energy: -76.453 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: 6 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -991.367598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.367598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.567598 (E_RNA) where: Base-Base interactions energy: -562.134 where: short stacking energy: -246.121 Base-Backbone interact. energy: -1.252 local terms energy: -291.181857 where: bonds (distance) C4'-P energy: -46.882 bonds (distance) P-C4' energy: -58.173 flat angles C4'-P-C4' energy: -63.394 flat angles P-C4'-P energy: -43.493 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: 5, replica: 2 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -890.099689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.099689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.899689 (E_RNA) where: Base-Base interactions energy: -489.920 where: short stacking energy: -215.120 Base-Backbone interact. energy: -0.690 local terms energy: -266.289653 where: bonds (distance) C4'-P energy: -49.208 bonds (distance) P-C4' energy: -60.328 flat angles C4'-P-C4' energy: -50.204 flat angles P-C4'-P energy: -45.423 tors. eta vs tors. theta energy: -61.127 Dist. restrs. and SS energy: -133.200 (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: 368 Temperature: 1.150000 Total energy: -855.294738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.294738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.694738 (E_RNA) where: Base-Base interactions energy: -464.591 where: short stacking energy: -218.387 Base-Backbone interact. energy: -0.479 local terms energy: -260.624772 where: bonds (distance) C4'-P energy: -50.411 bonds (distance) P-C4' energy: -52.709 flat angles C4'-P-C4' energy: -56.594 flat angles P-C4'-P energy: -37.961 tors. eta vs tors. theta energy: -62.950 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -878.950647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.950647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.950647 (E_RNA) where: Base-Base interactions energy: -512.605 where: short stacking energy: -226.874 Base-Backbone interact. energy: -1.555 local terms energy: -229.790195 where: bonds (distance) C4'-P energy: -39.899 bonds (distance) P-C4' energy: -36.298 flat angles C4'-P-C4' energy: -54.273 flat angles P-C4'-P energy: -28.571 tors. eta vs tors. theta energy: -70.750 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: 3 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -784.682270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.682270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.682270 (E_RNA) where: Base-Base interactions energy: -434.366 where: short stacking energy: -182.262 Base-Backbone interact. energy: 5.852 local terms energy: -221.168129 where: bonds (distance) C4'-P energy: -53.412 bonds (distance) P-C4' energy: -43.866 flat angles C4'-P-C4' energy: -38.074 flat angles P-C4'-P energy: -32.554 tors. eta vs tors. theta energy: -53.262 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -776.520679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.520679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.520679 (E_RNA) where: Base-Base interactions energy: -419.085 where: short stacking energy: -167.505 Base-Backbone interact. energy: -0.456 local terms energy: -221.979711 where: bonds (distance) C4'-P energy: -47.512 bonds (distance) P-C4' energy: -46.438 flat angles C4'-P-C4' energy: -46.787 flat angles P-C4'-P energy: -30.042 tors. eta vs tors. theta energy: -51.201 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: 10, replica: 5 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -758.343250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.343250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.343250 (E_RNA) where: Base-Base interactions energy: -395.904 where: short stacking energy: -170.685 Base-Backbone interact. energy: -1.748 local terms energy: -225.691193 where: bonds (distance) C4'-P energy: -38.485 bonds (distance) P-C4' energy: -50.634 flat angles C4'-P-C4' energy: -58.370 flat angles P-C4'-P energy: -30.122 tors. eta vs tors. theta energy: -48.079 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: 1, replica: 4 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -1091.883162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.883162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.883162 (E_RNA) where: Base-Base interactions energy: -680.369 where: short stacking energy: -260.569 Base-Backbone interact. energy: -2.929 local terms energy: -273.586051 where: bonds (distance) C4'-P energy: -51.329 bonds (distance) P-C4' energy: -49.567 flat angles C4'-P-C4' energy: -57.970 flat angles P-C4'-P energy: -42.013 tors. eta vs tors. theta energy: -72.707 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: 1 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -1079.643742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.643742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.843742 (E_RNA) where: Base-Base interactions energy: -645.472 where: short stacking energy: -261.569 Base-Backbone interact. energy: -1.806 local terms energy: -295.565459 where: bonds (distance) C4'-P energy: -52.730 bonds (distance) P-C4' energy: -54.761 flat angles C4'-P-C4' energy: -65.081 flat angles P-C4'-P energy: -47.648 tors. eta vs tors. theta energy: -75.345 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: 7 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -1018.820983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.820983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.820983 (E_RNA) where: Base-Base interactions energy: -599.369 where: short stacking energy: -274.407 Base-Backbone interact. energy: -1.519 local terms energy: -282.932926 where: bonds (distance) C4'-P energy: -35.152 bonds (distance) P-C4' energy: -49.723 flat angles C4'-P-C4' energy: -67.390 flat angles P-C4'-P energy: -44.945 tors. eta vs tors. theta energy: -85.723 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: 4, replica: 6 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -1015.653506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.653506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.653506 (E_RNA) where: Base-Base interactions energy: -609.803 where: short stacking energy: -265.102 Base-Backbone interact. energy: 1.087 local terms energy: -271.937808 where: bonds (distance) C4'-P energy: -43.740 bonds (distance) P-C4' energy: -46.968 flat angles C4'-P-C4' energy: -61.778 flat angles P-C4'-P energy: -41.174 tors. eta vs tors. theta energy: -78.277 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: 5, replica: 2 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -866.310292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.310292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.910292 (E_RNA) where: Base-Base interactions energy: -492.570 where: short stacking energy: -202.341 Base-Backbone interact. energy: -0.470 local terms energy: -241.869880 where: bonds (distance) C4'-P energy: -49.985 bonds (distance) P-C4' energy: -53.159 flat angles C4'-P-C4' energy: -53.546 flat angles P-C4'-P energy: -33.814 tors. eta vs tors. theta energy: -51.366 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -875.960941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.960941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.760941 (E_RNA) where: Base-Base interactions energy: -485.687 where: short stacking energy: -190.814 Base-Backbone interact. energy: 1.540 local terms energy: -258.613324 where: bonds (distance) C4'-P energy: -45.668 bonds (distance) P-C4' energy: -55.737 flat angles C4'-P-C4' energy: -56.280 flat angles P-C4'-P energy: -38.313 tors. eta vs tors. theta energy: -62.615 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: 7, replica: 9 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -840.200198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.200198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.400198 (E_RNA) where: Base-Base interactions energy: -467.144 where: short stacking energy: -195.472 Base-Backbone interact. energy: -1.291 local terms energy: -234.964671 where: bonds (distance) C4'-P energy: -47.326 bonds (distance) P-C4' energy: -47.332 flat angles C4'-P-C4' energy: -46.416 flat angles P-C4'-P energy: -42.288 tors. eta vs tors. theta energy: -51.602 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: 8, replica: 3 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -771.049479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.049479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.849479 (E_RNA) where: Base-Base interactions energy: -408.123 where: short stacking energy: -176.288 Base-Backbone interact. energy: 2.475 local terms energy: -232.200985 where: bonds (distance) C4'-P energy: -53.982 bonds (distance) P-C4' energy: -47.632 flat angles C4'-P-C4' energy: -52.664 flat angles P-C4'-P energy: -28.245 tors. eta vs tors. theta energy: -49.679 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: 9, replica: 10 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -768.117565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.117565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.117565 (E_RNA) where: Base-Base interactions energy: -417.932 where: short stacking energy: -166.033 Base-Backbone interact. energy: 4.786 local terms energy: -219.971755 where: bonds (distance) C4'-P energy: -51.388 bonds (distance) P-C4' energy: -35.134 flat angles C4'-P-C4' energy: -51.750 flat angles P-C4'-P energy: -33.942 tors. eta vs tors. theta energy: -47.758 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: 10, replica: 5 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -744.746899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.746899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.746899 (E_RNA) where: Base-Base interactions energy: -390.334 where: short stacking energy: -164.599 Base-Backbone interact. energy: -1.598 local terms energy: -226.815050 where: bonds (distance) C4'-P energy: -55.873 bonds (distance) P-C4' energy: -41.611 flat angles C4'-P-C4' energy: -47.508 flat angles P-C4'-P energy: -39.059 tors. eta vs tors. theta energy: -42.765 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -1088.005511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.005511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.005511 (E_RNA) where: Base-Base interactions energy: -660.946 where: short stacking energy: -259.375 Base-Backbone interact. energy: -2.304 local terms energy: -289.755299 where: bonds (distance) C4'-P energy: -56.048 bonds (distance) P-C4' energy: -57.924 flat angles C4'-P-C4' energy: -64.096 flat angles P-C4'-P energy: -37.327 tors. eta vs tors. theta energy: -74.361 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: 2, replica: 1 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -1062.517690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.517690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.917690 (E_RNA) where: Base-Base interactions energy: -637.300 where: short stacking energy: -245.230 Base-Backbone interact. energy: 0.131 local terms energy: -295.749031 where: bonds (distance) C4'-P energy: -56.695 bonds (distance) P-C4' energy: -56.032 flat angles C4'-P-C4' energy: -60.305 flat angles P-C4'-P energy: -43.479 tors. eta vs tors. theta energy: -79.238 Dist. restrs. and SS energy: -129.600 (S_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: 370 Temperature: 1.000000 Total energy: -1025.082461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.082461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.082461 (E_RNA) where: Base-Base interactions energy: -601.053 where: short stacking energy: -261.333 Base-Backbone interact. energy: -0.546 local terms energy: -288.483243 where: bonds (distance) C4'-P energy: -52.779 bonds (distance) P-C4' energy: -58.259 flat angles C4'-P-C4' energy: -60.163 flat angles P-C4'-P energy: -40.916 tors. eta vs tors. theta energy: -76.367 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: 6 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -993.324309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.324309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.324309 (E_RNA) where: Base-Base interactions energy: -578.053 where: short stacking energy: -245.300 Base-Backbone interact. energy: -1.375 local terms energy: -278.896715 where: bonds (distance) C4'-P energy: -53.243 bonds (distance) P-C4' energy: -51.738 flat angles C4'-P-C4' energy: -61.884 flat angles P-C4'-P energy: -35.945 tors. eta vs tors. theta energy: -76.087 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -855.781120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.781120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.981120 (E_RNA) where: Base-Base interactions energy: -471.800 where: short stacking energy: -204.725 Base-Backbone interact. energy: 0.391 local terms energy: -247.571642 where: bonds (distance) C4'-P energy: -46.651 bonds (distance) P-C4' energy: -48.418 flat angles C4'-P-C4' energy: -57.325 flat angles P-C4'-P energy: -40.727 tors. eta vs tors. theta energy: -54.452 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: 6, replica: 8 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -894.367957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.367957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.967957 (E_RNA) where: Base-Base interactions energy: -510.972 where: short stacking energy: -233.843 Base-Backbone interact. energy: 1.839 local terms energy: -253.835398 where: bonds (distance) C4'-P energy: -53.897 bonds (distance) P-C4' energy: -48.710 flat angles C4'-P-C4' energy: -56.522 flat angles P-C4'-P energy: -31.908 tors. eta vs tors. theta energy: -62.798 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: 7, replica: 3 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -832.687926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.687926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.687926 (E_RNA) where: Base-Base interactions energy: -447.263 where: short stacking energy: -198.041 Base-Backbone interact. energy: 2.395 local terms energy: -252.819166 where: bonds (distance) C4'-P energy: -50.667 bonds (distance) P-C4' energy: -49.494 flat angles C4'-P-C4' energy: -62.480 flat angles P-C4'-P energy: -35.157 tors. eta vs tors. theta energy: -55.021 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: 9 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -830.387174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.387174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.987174 (E_RNA) where: Base-Base interactions energy: -448.949 where: short stacking energy: -190.313 Base-Backbone interact. energy: -0.575 local terms energy: -249.463791 where: bonds (distance) C4'-P energy: -51.408 bonds (distance) P-C4' energy: -58.791 flat angles C4'-P-C4' energy: -61.399 flat angles P-C4'-P energy: -26.706 tors. eta vs tors. theta energy: -51.160 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -764.635266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.635266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.435266 (E_RNA) where: Base-Base interactions energy: -401.781 where: short stacking energy: -175.694 Base-Backbone interact. energy: 0.937 local terms energy: -230.591305 where: bonds (distance) C4'-P energy: -56.952 bonds (distance) P-C4' energy: -58.395 flat angles C4'-P-C4' energy: -38.903 flat angles P-C4'-P energy: -29.020 tors. eta vs tors. theta energy: -47.321 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: 10, replica: 5 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -737.088002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.088002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.888002 (E_RNA) where: Base-Base interactions energy: -391.618 where: short stacking energy: -163.730 Base-Backbone interact. energy: -0.715 local terms energy: -220.554945 where: bonds (distance) C4'-P energy: -41.479 bonds (distance) P-C4' energy: -54.316 flat angles C4'-P-C4' energy: -55.820 flat angles P-C4'-P energy: -21.692 tors. eta vs tors. theta energy: -47.249 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: 4 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -1091.458779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.458779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.458779 (E_RNA) where: Base-Base interactions energy: -666.045 where: short stacking energy: -248.454 Base-Backbone interact. energy: -1.828 local terms energy: -288.585352 where: bonds (distance) C4'-P energy: -55.897 bonds (distance) P-C4' energy: -60.379 flat angles C4'-P-C4' energy: -61.167 flat angles P-C4'-P energy: -36.906 tors. eta vs tors. theta energy: -74.237 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: 1 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -1058.538661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.538661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.738661 (E_RNA) where: Base-Base interactions energy: -631.993 where: short stacking energy: -253.021 Base-Backbone interact. energy: 0.473 local terms energy: -290.218898 where: bonds (distance) C4'-P energy: -48.926 bonds (distance) P-C4' energy: -60.286 flat angles C4'-P-C4' energy: -64.412 flat angles P-C4'-P energy: -42.077 tors. eta vs tors. theta energy: -74.517 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: 3, replica: 7 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -1021.321616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.321616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.521616 (E_RNA) where: Base-Base interactions energy: -594.353 where: short stacking energy: -259.489 Base-Backbone interact. energy: 0.301 local terms energy: -290.469213 where: bonds (distance) C4'-P energy: -58.608 bonds (distance) P-C4' energy: -58.336 flat angles C4'-P-C4' energy: -60.630 flat angles P-C4'-P energy: -38.326 tors. eta vs tors. theta energy: -74.569 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: 4, replica: 6 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -971.204888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.204888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.404888 (E_RNA) where: Base-Base interactions energy: -564.543 where: short stacking energy: -245.268 Base-Backbone interact. energy: -0.348 local terms energy: -269.513408 where: bonds (distance) C4'-P energy: -49.533 bonds (distance) P-C4' energy: -49.358 flat angles C4'-P-C4' energy: -57.090 flat angles P-C4'-P energy: -36.352 tors. eta vs tors. theta energy: -77.180 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: 2 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -865.627139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.627139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.227139 (E_RNA) where: Base-Base interactions energy: -480.627 where: short stacking energy: -218.394 Base-Backbone interact. energy: -0.376 local terms energy: -253.223934 where: bonds (distance) C4'-P energy: -56.938 bonds (distance) P-C4' energy: -50.631 flat angles C4'-P-C4' energy: -50.442 flat angles P-C4'-P energy: -29.065 tors. eta vs tors. theta energy: -66.148 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -869.883397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.883397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.683397 (E_RNA) where: Base-Base interactions energy: -486.762 where: short stacking energy: -216.630 Base-Backbone interact. energy: 0.153 local terms energy: -250.073870 where: bonds (distance) C4'-P energy: -60.901 bonds (distance) P-C4' energy: -47.880 flat angles C4'-P-C4' energy: -50.281 flat angles P-C4'-P energy: -25.661 tors. eta vs tors. theta energy: -65.350 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: 3 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -792.568008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.568008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.568008 (E_RNA) where: Base-Base interactions energy: -421.806 where: short stacking energy: -177.099 Base-Backbone interact. energy: -0.651 local terms energy: -235.111666 where: bonds (distance) C4'-P energy: -47.125 bonds (distance) P-C4' energy: -49.410 flat angles C4'-P-C4' energy: -62.298 flat angles P-C4'-P energy: -32.458 tors. eta vs tors. theta energy: -43.822 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: 9 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -823.644497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.644497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.644497 (E_RNA) where: Base-Base interactions energy: -452.808 where: short stacking energy: -197.711 Base-Backbone interact. energy: -1.575 local terms energy: -234.261957 where: bonds (distance) C4'-P energy: -41.158 bonds (distance) P-C4' energy: -56.474 flat angles C4'-P-C4' energy: -48.070 flat angles P-C4'-P energy: -34.980 tors. eta vs tors. theta energy: -53.580 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: 10 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -789.972736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.972736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.972736 (E_RNA) where: Base-Base interactions energy: -430.450 where: short stacking energy: -184.461 Base-Backbone interact. energy: -1.203 local terms energy: -223.320525 where: bonds (distance) C4'-P energy: -45.229 bonds (distance) P-C4' energy: -47.495 flat angles C4'-P-C4' energy: -55.892 flat angles P-C4'-P energy: -28.856 tors. eta vs tors. theta energy: -45.849 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: 5 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -736.626258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.626258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.626258 (E_RNA) where: Base-Base interactions energy: -392.572 where: short stacking energy: -169.901 Base-Backbone interact. energy: -1.361 local terms energy: -207.692949 where: bonds (distance) C4'-P energy: -40.478 bonds (distance) P-C4' energy: -49.740 flat angles C4'-P-C4' energy: -43.234 flat angles P-C4'-P energy: -31.871 tors. eta vs tors. theta energy: -42.369 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: 4 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -1083.305481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.305481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.505481 (E_RNA) where: Base-Base interactions energy: -651.118 where: short stacking energy: -262.549 Base-Backbone interact. energy: -3.001 local terms energy: -292.386379 where: bonds (distance) C4'-P energy: -49.327 bonds (distance) P-C4' energy: -58.883 flat angles C4'-P-C4' energy: -68.546 flat angles P-C4'-P energy: -39.530 tors. eta vs tors. theta energy: -76.101 Dist. restrs. and SS energy: -136.800 (S_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: 372 Temperature: 0.950000 Total energy: -1081.126067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.126067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.126067 (E_RNA) where: Base-Base interactions energy: -660.087 where: short stacking energy: -261.644 Base-Backbone interact. energy: -0.177 local terms energy: -285.861645 where: bonds (distance) C4'-P energy: -53.945 bonds (distance) P-C4' energy: -50.765 flat angles C4'-P-C4' energy: -63.189 flat angles P-C4'-P energy: -39.652 tors. eta vs tors. theta energy: -78.310 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: 3, replica: 7 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -1021.001405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.001405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.001405 (E_RNA) where: Base-Base interactions energy: -603.091 where: short stacking energy: -261.325 Base-Backbone interact. energy: -0.811 local terms energy: -282.099453 where: bonds (distance) C4'-P energy: -45.465 bonds (distance) P-C4' energy: -59.358 flat angles C4'-P-C4' energy: -60.148 flat angles P-C4'-P energy: -43.717 tors. eta vs tors. theta energy: -73.412 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: 4, replica: 6 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -976.520280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.520280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.720281 (E_RNA) where: Base-Base interactions energy: -561.626 where: short stacking energy: -239.061 Base-Backbone interact. energy: -1.091 local terms energy: -277.003289 where: bonds (distance) C4'-P energy: -55.326 bonds (distance) P-C4' energy: -41.499 flat angles C4'-P-C4' energy: -63.487 flat angles P-C4'-P energy: -42.821 tors. eta vs tors. theta energy: -73.871 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: 5, replica: 8 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -924.772946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.772946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.972946 (E_RNA) where: Base-Base interactions energy: -518.132 where: short stacking energy: -222.299 Base-Backbone interact. energy: 0.674 local terms energy: -270.514874 where: bonds (distance) C4'-P energy: -55.464 bonds (distance) P-C4' energy: -50.511 flat angles C4'-P-C4' energy: -60.637 flat angles P-C4'-P energy: -39.484 tors. eta vs tors. theta energy: -64.418 Dist. restrs. and SS energy: -136.800 (S_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: 372 Temperature: 1.150000 Total energy: -847.387326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.387326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.587326 (E_RNA) where: Base-Base interactions energy: -459.713 where: short stacking energy: -206.683 Base-Backbone interact. energy: 0.117 local terms energy: -250.990991 where: bonds (distance) C4'-P energy: -52.815 bonds (distance) P-C4' energy: -48.451 flat angles C4'-P-C4' energy: -57.820 flat angles P-C4'-P energy: -29.030 tors. eta vs tors. theta energy: -62.875 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: 7, replica: 3 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -803.477904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.477904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.277904 (E_RNA) where: Base-Base interactions energy: -442.706 where: short stacking energy: -186.161 Base-Backbone interact. energy: -1.027 local terms energy: -226.545541 where: bonds (distance) C4'-P energy: -50.535 bonds (distance) P-C4' energy: -48.091 flat angles C4'-P-C4' energy: -44.782 flat angles P-C4'-P energy: -31.414 tors. eta vs tors. theta energy: -51.724 Dist. restrs. and SS energy: -133.200 (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: 372 Temperature: 1.250000 Total energy: -816.266601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.266601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.466601 (E_RNA) where: Base-Base interactions energy: -477.537 where: short stacking energy: -199.079 Base-Backbone interact. energy: 5.094 local terms energy: -207.022949 where: bonds (distance) C4'-P energy: -46.020 bonds (distance) P-C4' energy: -43.498 flat angles C4'-P-C4' energy: -39.009 flat angles P-C4'-P energy: -32.134 tors. eta vs tors. theta energy: -46.362 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: 9, replica: 5 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -780.153480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.153480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.353480 (E_RNA) where: Base-Base interactions energy: -419.130 where: short stacking energy: -180.797 Base-Backbone interact. energy: -0.483 local terms energy: -223.740246 where: bonds (distance) C4'-P energy: -39.941 bonds (distance) P-C4' energy: -52.897 flat angles C4'-P-C4' energy: -44.707 flat angles P-C4'-P energy: -38.976 tors. eta vs tors. theta energy: -47.219 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -775.548513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.548513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.348513 (E_RNA) where: Base-Base interactions energy: -419.432 where: short stacking energy: -187.593 Base-Backbone interact. energy: 0.423 local terms energy: -223.338975 where: bonds (distance) C4'-P energy: -48.888 bonds (distance) P-C4' energy: -47.251 flat angles C4'-P-C4' energy: -50.638 flat angles P-C4'-P energy: -28.046 tors. eta vs tors. theta energy: -48.516 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: 1, replica: 4 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -1078.667547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.667547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.867547 (E_RNA) where: Base-Base interactions energy: -656.204 where: short stacking energy: -249.156 Base-Backbone interact. energy: -1.643 local terms energy: -284.020259 where: bonds (distance) C4'-P energy: -52.764 bonds (distance) P-C4' energy: -56.835 flat angles C4'-P-C4' energy: -62.883 flat angles P-C4'-P energy: -40.887 tors. eta vs tors. theta energy: -70.652 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: 2, replica: 1 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -1088.961311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.961311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.161311 (E_RNA) where: Base-Base interactions energy: -662.374 where: short stacking energy: -258.499 Base-Backbone interact. energy: 1.416 local terms energy: -291.202944 where: bonds (distance) C4'-P energy: -54.576 bonds (distance) P-C4' energy: -53.548 flat angles C4'-P-C4' energy: -58.859 flat angles P-C4'-P energy: -45.066 tors. eta vs tors. theta energy: -79.153 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: 3, replica: 7 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -1020.330510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.330510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.530510 (E_RNA) where: Base-Base interactions energy: -600.932 where: short stacking energy: -260.643 Base-Backbone interact. energy: -0.746 local terms energy: -281.852803 where: bonds (distance) C4'-P energy: -47.237 bonds (distance) P-C4' energy: -58.831 flat angles C4'-P-C4' energy: -53.215 flat angles P-C4'-P energy: -44.781 tors. eta vs tors. theta energy: -77.790 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: 4, replica: 8 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -926.527116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.527116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.727116 (E_RNA) where: Base-Base interactions energy: -516.351 where: short stacking energy: -246.738 Base-Backbone interact. energy: -1.806 local terms energy: -271.570115 where: bonds (distance) C4'-P energy: -48.035 bonds (distance) P-C4' energy: -56.572 flat angles C4'-P-C4' energy: -58.130 flat angles P-C4'-P energy: -37.665 tors. eta vs tors. theta energy: -71.168 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: 5, replica: 6 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -948.357948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.357948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.157948 (E_RNA) where: Base-Base interactions energy: -528.394 where: short stacking energy: -228.558 Base-Backbone interact. energy: -0.621 local terms energy: -286.143373 where: bonds (distance) C4'-P energy: -49.166 bonds (distance) P-C4' energy: -60.082 flat angles C4'-P-C4' energy: -66.998 flat angles P-C4'-P energy: -46.484 tors. eta vs tors. theta energy: -63.413 Dist. restrs. and SS energy: -133.200 (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: 373 Temperature: 1.150000 Total energy: -840.509483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.509483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.709483 (E_RNA) where: Base-Base interactions energy: -466.572 where: short stacking energy: -207.034 Base-Backbone interact. energy: -2.184 local terms energy: -234.953227 where: bonds (distance) C4'-P energy: -46.435 bonds (distance) P-C4' energy: -40.276 flat angles C4'-P-C4' energy: -57.665 flat angles P-C4'-P energy: -33.853 tors. eta vs tors. theta energy: -56.723 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -795.277094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.277094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.477095 (E_RNA) where: Base-Base interactions energy: -430.694 where: short stacking energy: -184.203 Base-Backbone interact. energy: -1.312 local terms energy: -226.471395 where: bonds (distance) C4'-P energy: -35.052 bonds (distance) P-C4' energy: -53.212 flat angles C4'-P-C4' energy: -55.625 flat angles P-C4'-P energy: -34.368 tors. eta vs tors. theta energy: -48.214 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: 8, replica: 9 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -812.909602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.909602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.109602 (E_RNA) where: Base-Base interactions energy: -439.159 where: short stacking energy: -183.894 Base-Backbone interact. energy: -0.554 local terms energy: -236.396803 where: bonds (distance) C4'-P energy: -48.729 bonds (distance) P-C4' energy: -44.691 flat angles C4'-P-C4' energy: -52.882 flat angles P-C4'-P energy: -35.467 tors. eta vs tors. theta energy: -54.628 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: 9, replica: 5 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -748.279398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.279398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.279398 (E_RNA) where: Base-Base interactions energy: -383.882 where: short stacking energy: -164.455 Base-Backbone interact. energy: -0.674 local terms energy: -228.722888 where: bonds (distance) C4'-P energy: -45.001 bonds (distance) P-C4' energy: -49.951 flat angles C4'-P-C4' energy: -48.002 flat angles P-C4'-P energy: -37.593 tors. eta vs tors. theta energy: -48.176 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: 10, replica: 10 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -744.562955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.562955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.762955 (E_RNA) where: Base-Base interactions energy: -390.285 where: short stacking energy: -162.785 Base-Backbone interact. energy: 4.038 local terms energy: -221.516025 where: bonds (distance) C4'-P energy: -44.342 bonds (distance) P-C4' energy: -40.161 flat angles C4'-P-C4' energy: -55.291 flat angles P-C4'-P energy: -33.747 tors. eta vs tors. theta energy: -47.976 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: 1, replica: 1 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -1107.198003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.198003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.198003 (E_RNA) where: Base-Base interactions energy: -670.059 where: short stacking energy: -256.215 Base-Backbone interact. energy: -2.556 local terms energy: -299.583002 where: bonds (distance) C4'-P energy: -53.800 bonds (distance) P-C4' energy: -57.270 flat angles C4'-P-C4' energy: -68.129 flat angles P-C4'-P energy: -43.500 tors. eta vs tors. theta energy: -76.883 Dist. restrs. and SS energy: -135.000 (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: 374 Temperature: 0.950000 Total energy: -1069.348689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.348689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.548689 (E_RNA) where: Base-Base interactions energy: -657.505 where: short stacking energy: -257.673 Base-Backbone interact. energy: -2.156 local terms energy: -272.888434 where: bonds (distance) C4'-P energy: -53.056 bonds (distance) P-C4' energy: -52.896 flat angles C4'-P-C4' energy: -56.831 flat angles P-C4'-P energy: -34.404 tors. eta vs tors. theta energy: -75.700 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: 3, replica: 8 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -985.929241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.929241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.929241 (E_RNA) where: Base-Base interactions energy: -575.080 where: short stacking energy: -252.437 Base-Backbone interact. energy: -1.066 local terms energy: -274.783717 where: bonds (distance) C4'-P energy: -52.138 bonds (distance) P-C4' energy: -49.199 flat angles C4'-P-C4' energy: -51.398 flat angles P-C4'-P energy: -47.670 tors. eta vs tors. theta energy: -74.380 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: 4, replica: 7 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -980.207423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.207423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.807423 (E_RNA) where: Base-Base interactions energy: -588.588 where: short stacking energy: -237.965 Base-Backbone interact. energy: -0.887 local terms energy: -259.332733 where: bonds (distance) C4'-P energy: -38.872 bonds (distance) P-C4' energy: -56.370 flat angles C4'-P-C4' energy: -59.634 flat angles P-C4'-P energy: -31.466 tors. eta vs tors. theta energy: -72.991 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: 6 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -990.532759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.532759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.532759 (E_RNA) where: Base-Base interactions energy: -588.199 where: short stacking energy: -241.721 Base-Backbone interact. energy: -2.362 local terms energy: -264.972367 where: bonds (distance) C4'-P energy: -50.878 bonds (distance) P-C4' energy: -45.128 flat angles C4'-P-C4' energy: -59.887 flat angles P-C4'-P energy: -33.890 tors. eta vs tors. theta energy: -75.190 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: 6, replica: 2 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -838.816726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.816726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.816726 (E_RNA) where: Base-Base interactions energy: -458.791 where: short stacking energy: -214.198 Base-Backbone interact. energy: 0.818 local terms energy: -245.844279 where: bonds (distance) C4'-P energy: -40.171 bonds (distance) P-C4' energy: -50.798 flat angles C4'-P-C4' energy: -55.416 flat angles P-C4'-P energy: -40.483 tors. eta vs tors. theta energy: -58.975 Dist. restrs. and SS energy: -135.000 (S_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: 374 Temperature: 1.200000 Total energy: -808.239368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.239368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.439368 (E_RNA) where: Base-Base interactions energy: -433.762 where: short stacking energy: -180.823 Base-Backbone interact. energy: 0.186 local terms energy: -237.863607 where: bonds (distance) C4'-P energy: -60.199 bonds (distance) P-C4' energy: -41.238 flat angles C4'-P-C4' energy: -46.682 flat angles P-C4'-P energy: -43.533 tors. eta vs tors. theta energy: -46.211 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -812.598909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.598909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.798909 (E_RNA) where: Base-Base interactions energy: -437.281 where: short stacking energy: -195.277 Base-Backbone interact. energy: 0.612 local terms energy: -239.130723 where: bonds (distance) C4'-P energy: -48.409 bonds (distance) P-C4' energy: -55.517 flat angles C4'-P-C4' energy: -49.028 flat angles P-C4'-P energy: -28.469 tors. eta vs tors. theta energy: -57.708 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: 9, replica: 10 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -784.573677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.573677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.373677 (E_RNA) where: Base-Base interactions energy: -432.219 where: short stacking energy: -192.013 Base-Backbone interact. energy: -2.943 local terms energy: -216.211245 where: bonds (distance) C4'-P energy: -49.367 bonds (distance) P-C4' energy: -44.493 flat angles C4'-P-C4' energy: -49.164 flat angles P-C4'-P energy: -24.167 tors. eta vs tors. theta energy: -49.020 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: 10, replica: 5 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -734.026979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.026979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.026979 (E_RNA) where: Base-Base interactions energy: -394.341 where: short stacking energy: -175.831 Base-Backbone interact. energy: -0.479 local terms energy: -204.206991 where: bonds (distance) C4'-P energy: -40.328 bonds (distance) P-C4' energy: -42.164 flat angles C4'-P-C4' energy: -46.064 flat angles P-C4'-P energy: -29.930 tors. eta vs tors. theta energy: -45.721 Dist. restrs. and SS energy: -135.000 (S_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: 375 Temperature: 0.900000 Total energy: -1103.294675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.294675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.294675 (E_RNA) where: Base-Base interactions energy: -674.727 where: short stacking energy: -272.158 Base-Backbone interact. energy: -2.556 local terms energy: -291.012546 where: bonds (distance) C4'-P energy: -49.285 bonds (distance) P-C4' energy: -62.588 flat angles C4'-P-C4' energy: -60.757 flat angles P-C4'-P energy: -42.159 tors. eta vs tors. theta energy: -76.222 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: 4 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -1066.123481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.123481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.323481 (E_RNA) where: Base-Base interactions energy: -644.441 where: short stacking energy: -249.177 Base-Backbone interact. energy: -0.470 local terms energy: -284.412159 where: bonds (distance) C4'-P energy: -56.054 bonds (distance) P-C4' energy: -56.831 flat angles C4'-P-C4' energy: -55.920 flat angles P-C4'-P energy: -43.081 tors. eta vs tors. theta energy: -72.526 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -953.677646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.677646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.877646 (E_RNA) where: Base-Base interactions energy: -539.273 where: short stacking energy: -245.744 Base-Backbone interact. energy: -2.077 local terms energy: -275.527714 where: bonds (distance) C4'-P energy: -44.111 bonds (distance) P-C4' energy: -53.375 flat angles C4'-P-C4' energy: -58.069 flat angles P-C4'-P energy: -44.862 tors. eta vs tors. theta energy: -75.111 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: 4, replica: 6 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -998.354263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.354263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.154263 (E_RNA) where: Base-Base interactions energy: -592.348 where: short stacking energy: -249.359 Base-Backbone interact. energy: -1.022 local terms energy: -271.784273 where: bonds (distance) C4'-P energy: -56.596 bonds (distance) P-C4' energy: -50.224 flat angles C4'-P-C4' energy: -53.469 flat angles P-C4'-P energy: -38.239 tors. eta vs tors. theta energy: -73.256 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: 7 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -971.475486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.475486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.475486 (E_RNA) where: Base-Base interactions energy: -548.502 where: short stacking energy: -220.982 Base-Backbone interact. energy: -1.272 local terms energy: -286.701315 where: bonds (distance) C4'-P energy: -59.985 bonds (distance) P-C4' energy: -49.918 flat angles C4'-P-C4' energy: -63.609 flat angles P-C4'-P energy: -40.997 tors. eta vs tors. theta energy: -72.193 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: 2 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -819.783122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.783122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.983122 (E_RNA) where: Base-Base interactions energy: -431.947 where: short stacking energy: -183.488 Base-Backbone interact. energy: -0.947 local terms energy: -250.089872 where: bonds (distance) C4'-P energy: -47.757 bonds (distance) P-C4' energy: -50.911 flat angles C4'-P-C4' energy: -56.628 flat angles P-C4'-P energy: -45.538 tors. eta vs tors. theta energy: -49.257 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: 7, replica: 9 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -820.607049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.607049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.607049 (E_RNA) where: Base-Base interactions energy: -454.841 where: short stacking energy: -187.158 Base-Backbone interact. energy: 0.867 local terms energy: -231.633348 where: bonds (distance) C4'-P energy: -47.979 bonds (distance) P-C4' energy: -47.679 flat angles C4'-P-C4' energy: -53.618 flat angles P-C4'-P energy: -39.883 tors. eta vs tors. theta energy: -42.474 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: 8, replica: 10 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -814.432195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.432195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.232195 (E_RNA) where: Base-Base interactions energy: -444.388 where: short stacking energy: -190.859 Base-Backbone interact. energy: -0.089 local terms energy: -245.755383 where: bonds (distance) C4'-P energy: -48.376 bonds (distance) P-C4' energy: -50.628 flat angles C4'-P-C4' energy: -54.716 flat angles P-C4'-P energy: -40.181 tors. eta vs tors. theta energy: -51.855 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: 375 Temperature: 1.300000 Total energy: -778.778256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.778256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.778257 (E_RNA) where: Base-Base interactions energy: -436.209 where: short stacking energy: -185.587 Base-Backbone interact. energy: -1.036 local terms energy: -206.532894 where: bonds (distance) C4'-P energy: -39.759 bonds (distance) P-C4' energy: -47.437 flat angles C4'-P-C4' energy: -42.375 flat angles P-C4'-P energy: -28.659 tors. eta vs tors. theta energy: -48.302 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: 5 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -751.831478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.831478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.631478 (E_RNA) where: Base-Base interactions energy: -404.801 where: short stacking energy: -182.214 Base-Backbone interact. energy: 1.140 local terms energy: -214.970602 where: bonds (distance) C4'-P energy: -47.763 bonds (distance) P-C4' energy: -46.825 flat angles C4'-P-C4' energy: -44.489 flat angles P-C4'-P energy: -23.744 tors. eta vs tors. theta energy: -52.150 Dist. restrs. and SS energy: -133.200 (S_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: 376 Temperature: 0.900000 Total energy: -1088.235039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.235039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.235039 (E_RNA) where: Base-Base interactions energy: -661.509 where: short stacking energy: -262.587 Base-Backbone interact. energy: 2.928 local terms energy: -294.653791 where: bonds (distance) C4'-P energy: -50.776 bonds (distance) P-C4' energy: -60.221 flat angles C4'-P-C4' energy: -70.406 flat angles P-C4'-P energy: -39.584 tors. eta vs tors. theta energy: -73.668 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: 2, replica: 4 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -1050.532586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.532586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.732586 (E_RNA) where: Base-Base interactions energy: -652.240 where: short stacking energy: -259.351 Base-Backbone interact. energy: 1.618 local terms energy: -263.110876 where: bonds (distance) C4'-P energy: -48.039 bonds (distance) P-C4' energy: -53.029 flat angles C4'-P-C4' energy: -56.178 flat angles P-C4'-P energy: -41.286 tors. eta vs tors. theta energy: -64.578 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: 3, replica: 6 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -1003.820636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.820636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.020636 (E_RNA) where: Base-Base interactions energy: -577.615 where: short stacking energy: -258.429 Base-Backbone interact. energy: -0.833 local terms energy: -288.572091 where: bonds (distance) C4'-P energy: -54.974 bonds (distance) P-C4' energy: -55.297 flat angles C4'-P-C4' energy: -55.001 flat angles P-C4'-P energy: -39.898 tors. eta vs tors. theta energy: -83.401 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: 4, replica: 8 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -941.017344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.017344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.217344 (E_RNA) where: Base-Base interactions energy: -542.021 where: short stacking energy: -233.242 Base-Backbone interact. energy: -1.677 local terms energy: -260.519551 where: bonds (distance) C4'-P energy: -53.438 bonds (distance) P-C4' energy: -52.752 flat angles C4'-P-C4' energy: -53.729 flat angles P-C4'-P energy: -33.962 tors. eta vs tors. theta energy: -66.637 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -959.251465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.251465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.051465 (E_RNA) where: Base-Base interactions energy: -554.195 where: short stacking energy: -236.795 Base-Backbone interact. energy: -1.105 local terms energy: -270.750885 where: bonds (distance) C4'-P energy: -51.885 bonds (distance) P-C4' energy: -58.575 flat angles C4'-P-C4' energy: -47.437 flat angles P-C4'-P energy: -36.610 tors. eta vs tors. theta energy: -76.244 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: 6, replica: 2 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -845.085114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.085114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.085114 (E_RNA) where: Base-Base interactions energy: -472.007 where: short stacking energy: -209.816 Base-Backbone interact. energy: 1.539 local terms energy: -239.617314 where: bonds (distance) C4'-P energy: -35.994 bonds (distance) P-C4' energy: -50.645 flat angles C4'-P-C4' energy: -56.299 flat angles P-C4'-P energy: -32.948 tors. eta vs tors. theta energy: -63.731 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: 7, replica: 9 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -815.693859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.693859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.293859 (E_RNA) where: Base-Base interactions energy: -439.346 where: short stacking energy: -207.458 Base-Backbone interact. energy: -0.626 local terms energy: -244.321380 where: bonds (distance) C4'-P energy: -44.118 bonds (distance) P-C4' energy: -55.106 flat angles C4'-P-C4' energy: -52.186 flat angles P-C4'-P energy: -39.378 tors. eta vs tors. theta energy: -53.533 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -806.140886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.140886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.140886 (E_RNA) where: Base-Base interactions energy: -437.973 where: short stacking energy: -171.841 Base-Backbone interact. energy: -0.797 local terms energy: -232.370937 where: bonds (distance) C4'-P energy: -44.559 bonds (distance) P-C4' energy: -54.905 flat angles C4'-P-C4' energy: -52.173 flat angles P-C4'-P energy: -31.180 tors. eta vs tors. theta energy: -49.554 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -802.178762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.178762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.978762 (E_RNA) where: Base-Base interactions energy: -443.931 where: short stacking energy: -202.622 Base-Backbone interact. energy: -1.250 local terms energy: -223.797058 where: bonds (distance) C4'-P energy: -45.887 bonds (distance) P-C4' energy: -47.144 flat angles C4'-P-C4' energy: -53.361 flat angles P-C4'-P energy: -30.144 tors. eta vs tors. theta energy: -47.261 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: 10, replica: 3 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -723.601287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.601287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.401287 (E_RNA) where: Base-Base interactions energy: -387.908 where: short stacking energy: -165.770 Base-Backbone interact. energy: 1.004 local terms energy: -203.496706 where: bonds (distance) C4'-P energy: -54.300 bonds (distance) P-C4' energy: -40.965 flat angles C4'-P-C4' energy: -41.237 flat angles P-C4'-P energy: -26.386 tors. eta vs tors. theta energy: -40.607 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: 1, replica: 1 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -1085.388242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.388242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.588242 (E_RNA) where: Base-Base interactions energy: -658.807 where: short stacking energy: -250.686 Base-Backbone interact. energy: -1.766 local terms energy: -288.015710 where: bonds (distance) C4'-P energy: -54.096 bonds (distance) P-C4' energy: -65.833 flat angles C4'-P-C4' energy: -56.216 flat angles P-C4'-P energy: -39.304 tors. eta vs tors. theta energy: -72.568 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: 6 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -1024.037790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.037790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.237790 (E_RNA) where: Base-Base interactions energy: -596.460 where: short stacking energy: -253.201 Base-Backbone interact. energy: -0.861 local terms energy: -289.916826 where: bonds (distance) C4'-P energy: -53.485 bonds (distance) P-C4' energy: -52.183 flat angles C4'-P-C4' energy: -64.304 flat angles P-C4'-P energy: -44.084 tors. eta vs tors. theta energy: -75.861 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: 3, replica: 4 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -1051.023172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.023172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.623172 (E_RNA) where: Base-Base interactions energy: -642.683 where: short stacking energy: -252.573 Base-Backbone interact. energy: 4.570 local terms energy: -281.510679 where: bonds (distance) C4'-P energy: -50.328 bonds (distance) P-C4' energy: -58.587 flat angles C4'-P-C4' energy: -59.990 flat angles P-C4'-P energy: -41.046 tors. eta vs tors. theta energy: -71.559 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: 4, replica: 8 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -935.541835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.541835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.541835 (E_RNA) where: Base-Base interactions energy: -529.410 where: short stacking energy: -221.677 Base-Backbone interact. energy: 0.697 local terms energy: -271.829043 where: bonds (distance) C4'-P energy: -56.441 bonds (distance) P-C4' energy: -55.950 flat angles C4'-P-C4' energy: -52.431 flat angles P-C4'-P energy: -41.177 tors. eta vs tors. theta energy: -65.830 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: 5, replica: 7 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -959.718349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.718349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.918349 (E_RNA) where: Base-Base interactions energy: -571.740 where: short stacking energy: -248.775 Base-Backbone interact. energy: -0.092 local terms energy: -260.085577 where: bonds (distance) C4'-P energy: -43.394 bonds (distance) P-C4' energy: -54.437 flat angles C4'-P-C4' energy: -55.609 flat angles P-C4'-P energy: -32.042 tors. eta vs tors. theta energy: -74.603 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: 6, replica: 9 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -835.329397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.329397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.129397 (E_RNA) where: Base-Base interactions energy: -460.432 where: short stacking energy: -206.962 Base-Backbone interact. energy: -2.311 local terms energy: -239.386479 where: bonds (distance) C4'-P energy: -52.143 bonds (distance) P-C4' energy: -45.125 flat angles C4'-P-C4' energy: -57.288 flat angles P-C4'-P energy: -29.394 tors. eta vs tors. theta energy: -55.436 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: 2 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -840.031089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.031089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.231089 (E_RNA) where: Base-Base interactions energy: -452.601 where: short stacking energy: -210.304 Base-Backbone interact. energy: -0.517 local terms energy: -250.113069 where: bonds (distance) C4'-P energy: -47.983 bonds (distance) P-C4' energy: -58.060 flat angles C4'-P-C4' energy: -54.053 flat angles P-C4'-P energy: -33.750 tors. eta vs tors. theta energy: -56.267 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: 8, replica: 5 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -794.222572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.222572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.422572 (E_RNA) where: Base-Base interactions energy: -406.081 where: short stacking energy: -178.627 Base-Backbone interact. energy: -1.329 local terms energy: -250.013017 where: bonds (distance) C4'-P energy: -42.096 bonds (distance) P-C4' energy: -53.379 flat angles C4'-P-C4' energy: -60.384 flat angles P-C4'-P energy: -37.963 tors. eta vs tors. theta energy: -56.192 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: 9, replica: 10 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -787.736714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.736714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.536714 (E_RNA) where: Base-Base interactions energy: -423.549 where: short stacking energy: -180.589 Base-Backbone interact. energy: 0.771 local terms energy: -231.759274 where: bonds (distance) C4'-P energy: -40.626 bonds (distance) P-C4' energy: -52.316 flat angles C4'-P-C4' energy: -52.851 flat angles P-C4'-P energy: -39.633 tors. eta vs tors. theta energy: -46.332 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -733.330897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.330897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.130897 (E_RNA) where: Base-Base interactions energy: -398.747 where: short stacking energy: -163.856 Base-Backbone interact. energy: -0.503 local terms energy: -200.880369 where: bonds (distance) C4'-P energy: -46.591 bonds (distance) P-C4' energy: -49.817 flat angles C4'-P-C4' energy: -35.696 flat angles P-C4'-P energy: -34.739 tors. eta vs tors. theta energy: -34.038 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: 1, replica: 1 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -1087.712605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.712605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.712605 (E_RNA) where: Base-Base interactions energy: -655.986 where: short stacking energy: -263.502 Base-Backbone interact. energy: -1.164 local terms energy: -295.563117 where: bonds (distance) C4'-P energy: -55.420 bonds (distance) P-C4' energy: -58.732 flat angles C4'-P-C4' energy: -60.784 flat angles P-C4'-P energy: -44.452 tors. eta vs tors. theta energy: -76.175 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: 2, replica: 6 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -1028.447120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.447120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.247120 (E_RNA) where: Base-Base interactions energy: -602.592 where: short stacking energy: -257.545 Base-Backbone interact. energy: -2.204 local terms energy: -290.451876 where: bonds (distance) C4'-P energy: -59.920 bonds (distance) P-C4' energy: -59.025 flat angles C4'-P-C4' energy: -55.565 flat angles P-C4'-P energy: -42.182 tors. eta vs tors. theta energy: -73.760 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: 378 Temperature: 1.000000 Total energy: -1022.284562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.284562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.684562 (E_RNA) where: Base-Base interactions energy: -628.271 where: short stacking energy: -257.292 Base-Backbone interact. energy: 0.545 local terms energy: -264.958990 where: bonds (distance) C4'-P energy: -51.349 bonds (distance) P-C4' energy: -54.116 flat angles C4'-P-C4' energy: -58.173 flat angles P-C4'-P energy: -36.714 tors. eta vs tors. theta energy: -64.607 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -964.617246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.617246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.217246 (E_RNA) where: Base-Base interactions energy: -549.115 where: short stacking energy: -232.281 Base-Backbone interact. energy: -0.819 local terms energy: -283.283070 where: bonds (distance) C4'-P energy: -52.286 bonds (distance) P-C4' energy: -59.118 flat angles C4'-P-C4' energy: -58.360 flat angles P-C4'-P energy: -38.105 tors. eta vs tors. theta energy: -75.414 Dist. restrs. and SS energy: -131.400 (S_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: 378 Temperature: 1.100000 Total energy: -964.742207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.742207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.942207 (E_RNA) where: Base-Base interactions energy: -559.995 where: short stacking energy: -226.070 Base-Backbone interact. energy: -0.492 local terms energy: -267.455126 where: bonds (distance) C4'-P energy: -50.081 bonds (distance) P-C4' energy: -48.554 flat angles C4'-P-C4' energy: -57.733 flat angles P-C4'-P energy: -46.473 tors. eta vs tors. theta energy: -64.615 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: 6, replica: 9 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -843.477063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.477063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.677063 (E_RNA) where: Base-Base interactions energy: -461.402 where: short stacking energy: -195.483 Base-Backbone interact. energy: -0.986 local terms energy: -244.288325 where: bonds (distance) C4'-P energy: -49.766 bonds (distance) P-C4' energy: -44.137 flat angles C4'-P-C4' energy: -57.908 flat angles P-C4'-P energy: -37.413 tors. eta vs tors. theta energy: -55.064 Dist. restrs. and SS energy: -136.800 (S_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: 378 Temperature: 1.200000 Total energy: -831.898544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.898544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.498544 (E_RNA) where: Base-Base interactions energy: -470.411 where: short stacking energy: -208.536 Base-Backbone interact. energy: -0.708 local terms energy: -229.380001 where: bonds (distance) C4'-P energy: -38.487 bonds (distance) P-C4' energy: -49.363 flat angles C4'-P-C4' energy: -46.073 flat angles P-C4'-P energy: -36.063 tors. eta vs tors. theta energy: -59.394 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -768.025174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.025174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.025174 (E_RNA) where: Base-Base interactions energy: -402.836 where: short stacking energy: -164.997 Base-Backbone interact. energy: 0.323 local terms energy: -230.511962 where: bonds (distance) C4'-P energy: -54.085 bonds (distance) P-C4' energy: -49.577 flat angles C4'-P-C4' energy: -55.878 flat angles P-C4'-P energy: -27.966 tors. eta vs tors. theta energy: -43.007 Dist. restrs. and SS energy: -135.000 (S_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: 378 Temperature: 1.300000 Total energy: -783.371153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.371153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.571153 (E_RNA) where: Base-Base interactions energy: -418.331 where: short stacking energy: -179.601 Base-Backbone interact. energy: -1.176 local terms energy: -236.063986 where: bonds (distance) C4'-P energy: -52.208 bonds (distance) P-C4' energy: -48.222 flat angles C4'-P-C4' energy: -51.123 flat angles P-C4'-P energy: -31.399 tors. eta vs tors. theta energy: -53.112 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: 3 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -730.166064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.166064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.366064 (E_RNA) where: Base-Base interactions energy: -399.617 where: short stacking energy: -165.137 Base-Backbone interact. energy: -0.611 local terms energy: -193.138177 where: bonds (distance) C4'-P energy: -35.555 bonds (distance) P-C4' energy: -38.244 flat angles C4'-P-C4' energy: -48.399 flat angles P-C4'-P energy: -26.834 tors. eta vs tors. theta energy: -44.106 Dist. restrs. and SS energy: -136.800 (S_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: 379 Temperature: 0.900000 Total energy: -1079.242297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.242297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.242297 (E_RNA) where: Base-Base interactions energy: -650.011 where: short stacking energy: -250.216 Base-Backbone interact. energy: -1.184 local terms energy: -293.047849 where: bonds (distance) C4'-P energy: -48.745 bonds (distance) P-C4' energy: -56.886 flat angles C4'-P-C4' energy: -65.132 flat angles P-C4'-P energy: -46.749 tors. eta vs tors. theta energy: -75.536 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: 4 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -1044.793480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.793480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.193480 (E_RNA) where: Base-Base interactions energy: -637.236 where: short stacking energy: -234.813 Base-Backbone interact. energy: -1.271 local terms energy: -276.686409 where: bonds (distance) C4'-P energy: -52.489 bonds (distance) P-C4' energy: -54.217 flat angles C4'-P-C4' energy: -66.342 flat angles P-C4'-P energy: -33.519 tors. eta vs tors. theta energy: -70.120 Dist. restrs. and SS energy: -129.600 (S_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: 379 Temperature: 1.000000 Total energy: -1018.159749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.159749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.359749 (E_RNA) where: Base-Base interactions energy: -606.856 where: short stacking energy: -245.481 Base-Backbone interact. energy: -1.617 local terms energy: -272.887220 where: bonds (distance) C4'-P energy: -53.953 bonds (distance) P-C4' energy: -43.118 flat angles C4'-P-C4' energy: -61.639 flat angles P-C4'-P energy: -46.912 tors. eta vs tors. theta energy: -67.265 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: 4, replica: 7 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -965.325278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.325278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.125278 (E_RNA) where: Base-Base interactions energy: -563.253 where: short stacking energy: -247.911 Base-Backbone interact. energy: 1.256 local terms energy: -270.128872 where: bonds (distance) C4'-P energy: -56.341 bonds (distance) P-C4' energy: -52.814 flat angles C4'-P-C4' energy: -52.507 flat angles P-C4'-P energy: -39.415 tors. eta vs tors. theta energy: -69.052 Dist. restrs. and SS energy: -133.200 (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: 379 Temperature: 1.100000 Total energy: -920.451536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.451536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.451536 (E_RNA) where: Base-Base interactions energy: -509.511 where: short stacking energy: -221.249 Base-Backbone interact. energy: -1.041 local terms energy: -274.899243 where: bonds (distance) C4'-P energy: -59.292 bonds (distance) P-C4' energy: -52.499 flat angles C4'-P-C4' energy: -56.843 flat angles P-C4'-P energy: -32.867 tors. eta vs tors. theta energy: -73.398 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: 6, replica: 9 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -852.938341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.938341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.138341 (E_RNA) where: Base-Base interactions energy: -477.085 where: short stacking energy: -210.928 Base-Backbone interact. energy: 0.101 local terms energy: -239.154081 where: bonds (distance) C4'-P energy: -44.151 bonds (distance) P-C4' energy: -48.919 flat angles C4'-P-C4' energy: -56.200 flat angles P-C4'-P energy: -30.156 tors. eta vs tors. theta energy: -59.727 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: 7, replica: 2 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -823.818494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.818494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.818494 (E_RNA) where: Base-Base interactions energy: -445.504 where: short stacking energy: -199.054 Base-Backbone interact. energy: -3.388 local terms energy: -239.926655 where: bonds (distance) C4'-P energy: -44.764 bonds (distance) P-C4' energy: -49.525 flat angles C4'-P-C4' energy: -50.605 flat angles P-C4'-P energy: -33.691 tors. eta vs tors. theta energy: -61.342 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: 10 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -813.777110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.777110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.577110 (E_RNA) where: Base-Base interactions energy: -445.275 where: short stacking energy: -191.733 Base-Backbone interact. energy: -0.332 local terms energy: -234.970130 where: bonds (distance) C4'-P energy: -45.568 bonds (distance) P-C4' energy: -48.962 flat angles C4'-P-C4' energy: -54.575 flat angles P-C4'-P energy: -26.607 tors. eta vs tors. theta energy: -59.258 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: 9, replica: 5 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -761.820383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.820383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.820383 (E_RNA) where: Base-Base interactions energy: -409.320 where: short stacking energy: -176.347 Base-Backbone interact. energy: -0.809 local terms energy: -216.691348 where: bonds (distance) C4'-P energy: -41.127 bonds (distance) P-C4' energy: -50.592 flat angles C4'-P-C4' energy: -47.163 flat angles P-C4'-P energy: -40.673 tors. eta vs tors. theta energy: -37.137 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: 10, replica: 3 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -734.613725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.613725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.413725 (E_RNA) where: Base-Base interactions energy: -383.871 where: short stacking energy: -158.628 Base-Backbone interact. energy: 1.295 local terms energy: -218.837862 where: bonds (distance) C4'-P energy: -51.837 bonds (distance) P-C4' energy: -38.286 flat angles C4'-P-C4' energy: -52.133 flat angles P-C4'-P energy: -39.890 tors. eta vs tors. theta energy: -36.692 Dist. restrs. and SS energy: -133.200 (S_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: 380 Temperature: 0.900000 Total energy: -1095.993796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.993796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.193796 (E_RNA) where: Base-Base interactions energy: -669.525 where: short stacking energy: -256.737 Base-Backbone interact. energy: 0.830 local terms energy: -290.498419 where: bonds (distance) C4'-P energy: -56.057 bonds (distance) P-C4' energy: -48.743 flat angles C4'-P-C4' energy: -62.359 flat angles P-C4'-P energy: -45.482 tors. eta vs tors. theta energy: -77.858 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: 4 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -1067.257870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.257870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.457870 (E_RNA) where: Base-Base interactions energy: -642.509 where: short stacking energy: -233.679 Base-Backbone interact. energy: -1.865 local terms energy: -286.084371 where: bonds (distance) C4'-P energy: -55.726 bonds (distance) P-C4' energy: -55.860 flat angles C4'-P-C4' energy: -64.599 flat angles P-C4'-P energy: -37.885 tors. eta vs tors. theta energy: -72.014 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: 3, replica: 7 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -1014.662343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.662343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.662343 (E_RNA) where: Base-Base interactions energy: -599.016 where: short stacking energy: -268.732 Base-Backbone interact. energy: -0.169 local terms energy: -280.477508 where: bonds (distance) C4'-P energy: -55.801 bonds (distance) P-C4' energy: -42.460 flat angles C4'-P-C4' energy: -59.923 flat angles P-C4'-P energy: -43.924 tors. eta vs tors. theta energy: -78.369 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: 4, replica: 6 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -987.256277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.256277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.456277 (E_RNA) where: Base-Base interactions energy: -567.661 where: short stacking energy: -244.574 Base-Backbone interact. energy: -2.017 local terms energy: -280.778170 where: bonds (distance) C4'-P energy: -51.713 bonds (distance) P-C4' energy: -49.663 flat angles C4'-P-C4' energy: -61.081 flat angles P-C4'-P energy: -42.035 tors. eta vs tors. theta energy: -76.286 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: 8 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -913.236427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.236427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.236427 (E_RNA) where: Base-Base interactions energy: -517.404 where: short stacking energy: -224.462 Base-Backbone interact. energy: -1.951 local terms energy: -258.881973 where: bonds (distance) C4'-P energy: -44.391 bonds (distance) P-C4' energy: -51.655 flat angles C4'-P-C4' energy: -59.209 flat angles P-C4'-P energy: -35.470 tors. eta vs tors. theta energy: -68.157 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: 6, replica: 9 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -868.542580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.542580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.142580 (E_RNA) where: Base-Base interactions energy: -504.423 where: short stacking energy: -223.694 Base-Backbone interact. energy: 1.136 local terms energy: -233.855649 where: bonds (distance) C4'-P energy: -35.538 bonds (distance) P-C4' energy: -51.847 flat angles C4'-P-C4' energy: -56.676 flat angles P-C4'-P energy: -32.646 tors. eta vs tors. theta energy: -57.149 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: 7, replica: 10 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -860.027262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.027262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.027262 (E_RNA) where: Base-Base interactions energy: -486.100 where: short stacking energy: -213.283 Base-Backbone interact. energy: -1.619 local terms energy: -237.308267 where: bonds (distance) C4'-P energy: -45.704 bonds (distance) P-C4' energy: -53.739 flat angles C4'-P-C4' energy: -49.445 flat angles P-C4'-P energy: -25.766 tors. eta vs tors. theta energy: -62.655 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: 8, replica: 2 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -798.251808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.251808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.051808 (E_RNA) where: Base-Base interactions energy: -437.475 where: short stacking energy: -185.521 Base-Backbone interact. energy: 2.172 local terms energy: -229.748051 where: bonds (distance) C4'-P energy: -48.939 bonds (distance) P-C4' energy: -54.844 flat angles C4'-P-C4' energy: -53.845 flat angles P-C4'-P energy: -23.463 tors. eta vs tors. theta energy: -48.657 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. 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: -761.989671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.989671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.789671 (E_RNA) where: Base-Base interactions energy: -401.665 where: short stacking energy: -167.328 Base-Backbone interact. energy: 0.491 local terms energy: -227.615971 where: bonds (distance) C4'-P energy: -47.326 bonds (distance) P-C4' energy: -58.064 flat angles C4'-P-C4' energy: -49.833 flat angles P-C4'-P energy: -28.599 tors. eta vs tors. theta energy: -43.793 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: 10, replica: 5 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -724.598084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.598084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.798084 (E_RNA) where: Base-Base interactions energy: -391.546 where: short stacking energy: -165.440 Base-Backbone interact. energy: -0.971 local terms energy: -204.280677 where: bonds (distance) C4'-P energy: -41.031 bonds (distance) P-C4' energy: -32.709 flat angles C4'-P-C4' energy: -55.888 flat angles P-C4'-P energy: -33.203 tors. eta vs tors. theta energy: -41.449 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: 1 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -1090.223389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.223389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.023389 (E_RNA) where: Base-Base interactions energy: -664.667 where: short stacking energy: -265.184 Base-Backbone interact. energy: 0.804 local terms energy: -293.159967 where: bonds (distance) C4'-P energy: -59.886 bonds (distance) P-C4' energy: -51.799 flat angles C4'-P-C4' energy: -58.364 flat angles P-C4'-P energy: -42.131 tors. eta vs tors. theta energy: -80.980 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: 4 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -1063.600383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.600383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.800383 (E_RNA) where: Base-Base interactions energy: -647.950 where: short stacking energy: -251.398 Base-Backbone interact. energy: -2.534 local terms energy: -276.316317 where: bonds (distance) C4'-P energy: -47.570 bonds (distance) P-C4' energy: -56.575 flat angles C4'-P-C4' energy: -62.033 flat angles P-C4'-P energy: -35.536 tors. eta vs tors. theta energy: -74.602 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: 7 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -1016.017140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.017140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.817140 (E_RNA) where: Base-Base interactions energy: -585.473 where: short stacking energy: -256.191 Base-Backbone interact. energy: -0.425 local terms energy: -296.919752 where: bonds (distance) C4'-P energy: -56.192 bonds (distance) P-C4' energy: -53.327 flat angles C4'-P-C4' energy: -65.794 flat angles P-C4'-P energy: -36.321 tors. eta vs tors. theta energy: -85.286 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: 4, replica: 6 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -975.186896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.186896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.386896 (E_RNA) where: Base-Base interactions energy: -537.854 where: short stacking energy: -234.132 Base-Backbone interact. energy: -0.775 local terms energy: -299.757615 where: bonds (distance) C4'-P energy: -56.968 bonds (distance) P-C4' energy: -61.564 flat angles C4'-P-C4' energy: -65.637 flat angles P-C4'-P energy: -39.537 tors. eta vs tors. theta energy: -76.052 Dist. restrs. and SS energy: -136.800 (S_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: 381 Temperature: 1.100000 Total energy: -879.133212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.133212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.333212 (E_RNA) where: Base-Base interactions energy: -480.802 where: short stacking energy: -210.120 Base-Backbone interact. energy: -1.350 local terms energy: -260.181759 where: bonds (distance) C4'-P energy: -63.453 bonds (distance) P-C4' energy: -45.361 flat angles C4'-P-C4' energy: -50.004 flat angles P-C4'-P energy: -37.938 tors. eta vs tors. theta energy: -63.426 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: 9 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -838.292636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.292636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.092636 (E_RNA) where: Base-Base interactions energy: -446.323 where: short stacking energy: -206.274 Base-Backbone interact. energy: 0.019 local terms energy: -258.788514 where: bonds (distance) C4'-P energy: -50.801 bonds (distance) P-C4' energy: -52.264 flat angles C4'-P-C4' energy: -54.569 flat angles P-C4'-P energy: -43.254 tors. eta vs tors. theta energy: -57.900 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: 7, replica: 10 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -829.863408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.863408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.063408 (E_RNA) where: Base-Base interactions energy: -450.432 where: short stacking energy: -193.363 Base-Backbone interact. energy: 3.293 local terms energy: -245.924570 where: bonds (distance) C4'-P energy: -53.739 bonds (distance) P-C4' energy: -53.889 flat angles C4'-P-C4' energy: -46.261 flat angles P-C4'-P energy: -34.909 tors. eta vs tors. theta energy: -57.127 Dist. restrs. and SS energy: -136.800 (S_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: 381 Temperature: 1.250000 Total energy: -769.567750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.567750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.367750 (E_RNA) where: Base-Base interactions energy: -421.860 where: short stacking energy: -181.694 Base-Backbone interact. energy: -1.039 local terms energy: -213.469147 where: bonds (distance) C4'-P energy: -42.684 bonds (distance) P-C4' energy: -52.541 flat angles C4'-P-C4' energy: -46.685 flat angles P-C4'-P energy: -27.509 tors. eta vs tors. theta energy: -44.051 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: 9, replica: 3 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -790.184514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.184514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.384514 (E_RNA) where: Base-Base interactions energy: -441.087 where: short stacking energy: -186.578 Base-Backbone interact. energy: -0.685 local terms energy: -211.612111 where: bonds (distance) C4'-P energy: -35.234 bonds (distance) P-C4' energy: -49.064 flat angles C4'-P-C4' energy: -48.416 flat angles P-C4'-P energy: -28.251 tors. eta vs tors. theta energy: -50.647 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: 10, replica: 5 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -739.560271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.560271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.760271 (E_RNA) where: Base-Base interactions energy: -405.689 where: short stacking energy: -170.544 Base-Backbone interact. energy: 2.675 local terms energy: -199.746518 where: bonds (distance) C4'-P energy: -41.900 bonds (distance) P-C4' energy: -35.800 flat angles C4'-P-C4' energy: -43.025 flat angles P-C4'-P energy: -33.952 tors. eta vs tors. theta energy: -45.069 Dist. restrs. and SS energy: -136.800 (S_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: 382 Temperature: 0.900000 Total energy: -1114.547134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.547134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.747134 (E_RNA) where: Base-Base interactions energy: -675.941 where: short stacking energy: -264.142 Base-Backbone interact. energy: -1.144 local terms energy: -300.661764 where: bonds (distance) C4'-P energy: -53.485 bonds (distance) P-C4' energy: -59.004 flat angles C4'-P-C4' energy: -67.890 flat angles P-C4'-P energy: -44.707 tors. eta vs tors. theta energy: -75.576 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: 2, replica: 4 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -1054.912051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.912051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.112051 (E_RNA) where: Base-Base interactions energy: -640.759 where: short stacking energy: -247.084 Base-Backbone interact. energy: -1.675 local terms energy: -275.678483 where: bonds (distance) C4'-P energy: -52.097 bonds (distance) P-C4' energy: -59.524 flat angles C4'-P-C4' energy: -47.184 flat angles P-C4'-P energy: -40.157 tors. eta vs tors. theta energy: -76.716 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: 3, replica: 7 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -1021.562024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.562024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.762024 (E_RNA) where: Base-Base interactions energy: -604.015 where: short stacking energy: -272.320 Base-Backbone interact. energy: 0.990 local terms energy: -281.736828 where: bonds (distance) C4'-P energy: -55.531 bonds (distance) P-C4' energy: -47.251 flat angles C4'-P-C4' energy: -54.775 flat angles P-C4'-P energy: -42.021 tors. eta vs tors. theta energy: -82.159 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: 4, replica: 6 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -966.183971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.183971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.383971 (E_RNA) where: Base-Base interactions energy: -559.636 where: short stacking energy: -246.197 Base-Backbone interact. energy: -0.018 local terms energy: -269.730473 where: bonds (distance) C4'-P energy: -57.882 bonds (distance) P-C4' energy: -41.314 flat angles C4'-P-C4' energy: -58.965 flat angles P-C4'-P energy: -41.982 tors. eta vs tors. theta energy: -69.588 Dist. restrs. and SS energy: -136.800 (S_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: 382 Temperature: 1.100000 Total energy: -883.876849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.876849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.876849 (E_RNA) where: Base-Base interactions energy: -482.769 where: short stacking energy: -197.623 Base-Backbone interact. energy: -0.689 local terms energy: -265.418478 where: bonds (distance) C4'-P energy: -49.399 bonds (distance) P-C4' energy: -52.136 flat angles C4'-P-C4' energy: -61.551 flat angles P-C4'-P energy: -43.650 tors. eta vs tors. theta energy: -58.683 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: 9 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -842.050763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.050763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.250763 (E_RNA) where: Base-Base interactions energy: -452.793 where: short stacking energy: -209.949 Base-Backbone interact. energy: -0.172 local terms energy: -252.285567 where: bonds (distance) C4'-P energy: -41.157 bonds (distance) P-C4' energy: -55.384 flat angles C4'-P-C4' energy: -53.126 flat angles P-C4'-P energy: -44.200 tors. eta vs tors. theta energy: -58.418 Dist. restrs. and SS energy: -136.800 (S_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: 382 Temperature: 1.200000 Total energy: -783.256761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.256761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.056761 (E_RNA) where: Base-Base interactions energy: -411.047 where: short stacking energy: -185.526 Base-Backbone interact. energy: 3.864 local terms energy: -242.874186 where: bonds (distance) C4'-P energy: -49.368 bonds (distance) P-C4' energy: -57.950 flat angles C4'-P-C4' energy: -50.461 flat angles P-C4'-P energy: -35.368 tors. eta vs tors. theta energy: -49.727 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -794.857097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.857097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.057097 (E_RNA) where: Base-Base interactions energy: -447.640 where: short stacking energy: -175.361 Base-Backbone interact. energy: -0.747 local terms energy: -218.670502 where: bonds (distance) C4'-P energy: -42.380 bonds (distance) P-C4' energy: -47.435 flat angles C4'-P-C4' energy: -44.627 flat angles P-C4'-P energy: -24.830 tors. eta vs tors. theta energy: -59.399 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: 9, replica: 3 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -764.397910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.397910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.597910 (E_RNA) where: Base-Base interactions energy: -407.349 where: short stacking energy: -170.850 Base-Backbone interact. energy: -2.460 local terms energy: -217.789220 where: bonds (distance) C4'-P energy: -53.553 bonds (distance) P-C4' energy: -49.651 flat angles C4'-P-C4' energy: -45.470 flat angles P-C4'-P energy: -28.261 tors. eta vs tors. theta energy: -40.854 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -732.071314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.071314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.071314 (E_RNA) where: Base-Base interactions energy: -391.740 where: short stacking energy: -169.634 Base-Backbone interact. energy: -0.378 local terms energy: -204.953255 where: bonds (distance) C4'-P energy: -50.822 bonds (distance) P-C4' energy: -46.540 flat angles C4'-P-C4' energy: -45.749 flat angles P-C4'-P energy: -27.724 tors. eta vs tors. theta energy: -34.118 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: 1, replica: 1 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -1088.228443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.228443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.428443 (E_RNA) where: Base-Base interactions energy: -663.740 where: short stacking energy: -246.296 Base-Backbone interact. energy: -0.529 local terms energy: -287.159798 where: bonds (distance) C4'-P energy: -54.801 bonds (distance) P-C4' energy: -59.334 flat angles C4'-P-C4' energy: -62.080 flat angles P-C4'-P energy: -42.127 tors. eta vs tors. theta energy: -68.818 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: 2, replica: 4 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -1085.519874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.519874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.519874 (E_RNA) where: Base-Base interactions energy: -637.152 where: short stacking energy: -274.747 Base-Backbone interact. energy: -1.495 local terms energy: -311.872638 where: bonds (distance) C4'-P energy: -50.927 bonds (distance) P-C4' energy: -58.918 flat angles C4'-P-C4' energy: -68.593 flat angles P-C4'-P energy: -48.393 tors. eta vs tors. theta energy: -85.042 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: 3, replica: 7 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -1000.261216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.261216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.261216 (E_RNA) where: Base-Base interactions energy: -582.610 where: short stacking energy: -239.244 Base-Backbone interact. energy: -1.085 local terms energy: -281.565800 where: bonds (distance) C4'-P energy: -50.204 bonds (distance) P-C4' energy: -59.381 flat angles C4'-P-C4' energy: -57.557 flat angles P-C4'-P energy: -42.732 tors. eta vs tors. theta energy: -71.691 Dist. restrs. and SS energy: -135.000 (S_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: 383 Temperature: 1.050000 Total energy: -943.199366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.199366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.399366 (E_RNA) where: Base-Base interactions energy: -528.456 where: short stacking energy: -236.844 Base-Backbone interact. energy: -1.326 local terms energy: -276.617471 where: bonds (distance) C4'-P energy: -49.556 bonds (distance) P-C4' energy: -55.274 flat angles C4'-P-C4' energy: -51.997 flat angles P-C4'-P energy: -45.657 tors. eta vs tors. theta energy: -74.134 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: 8 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -866.327265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.327265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.927265 (E_RNA) where: Base-Base interactions energy: -479.446 where: short stacking energy: -211.023 Base-Backbone interact. energy: -2.929 local terms energy: -252.552531 where: bonds (distance) C4'-P energy: -49.827 bonds (distance) P-C4' energy: -55.577 flat angles C4'-P-C4' energy: -52.987 flat angles P-C4'-P energy: -33.456 tors. eta vs tors. theta energy: -60.705 Dist. restrs. and SS energy: -131.400 (S_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: 383 Temperature: 1.150000 Total energy: -815.219039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.219039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.219039 (E_RNA) where: Base-Base interactions energy: -445.567 where: short stacking energy: -198.183 Base-Backbone interact. energy: 0.915 local terms energy: -235.567101 where: bonds (distance) C4'-P energy: -55.396 bonds (distance) P-C4' energy: -45.514 flat angles C4'-P-C4' energy: -44.470 flat angles P-C4'-P energy: -32.285 tors. eta vs tors. theta energy: -57.901 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: 7, replica: 9 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -812.077159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.077159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.877159 (E_RNA) where: Base-Base interactions energy: -438.466 where: short stacking energy: -196.555 Base-Backbone interact. energy: -0.208 local terms energy: -240.203888 where: bonds (distance) C4'-P energy: -48.959 bonds (distance) P-C4' energy: -47.727 flat angles C4'-P-C4' energy: -55.324 flat angles P-C4'-P energy: -35.109 tors. eta vs tors. theta energy: -53.084 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: 8, replica: 3 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -805.095250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.095250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.895250 (E_RNA) where: Base-Base interactions energy: -426.125 where: short stacking energy: -175.934 Base-Backbone interact. energy: -1.199 local terms energy: -244.570405 where: bonds (distance) C4'-P energy: -56.200 bonds (distance) P-C4' energy: -49.498 flat angles C4'-P-C4' energy: -51.706 flat angles P-C4'-P energy: -24.777 tors. eta vs tors. theta energy: -62.390 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: 10 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -771.700215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.700215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.900215 (E_RNA) where: Base-Base interactions energy: -419.511 where: short stacking energy: -184.094 Base-Backbone interact. energy: -0.777 local terms energy: -214.611519 where: bonds (distance) C4'-P energy: -42.065 bonds (distance) P-C4' energy: -43.972 flat angles C4'-P-C4' energy: -55.098 flat angles P-C4'-P energy: -26.354 tors. eta vs tors. theta energy: -47.123 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: 10, replica: 5 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -722.843127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.843127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.843127 (E_RNA) where: Base-Base interactions energy: -383.323 where: short stacking energy: -155.851 Base-Backbone interact. energy: 0.843 local terms energy: -205.363360 where: bonds (distance) C4'-P energy: -30.532 bonds (distance) P-C4' energy: -41.333 flat angles C4'-P-C4' energy: -53.298 flat angles P-C4'-P energy: -38.614 tors. eta vs tors. theta energy: -41.586 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: 1, replica: 4 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -1068.208295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.208295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.808295 (E_RNA) where: Base-Base interactions energy: -631.851 where: short stacking energy: -256.428 Base-Backbone interact. energy: -2.924 local terms energy: -302.033879 where: bonds (distance) C4'-P energy: -57.601 bonds (distance) P-C4' energy: -61.070 flat angles C4'-P-C4' energy: -67.050 flat angles P-C4'-P energy: -39.872 tors. eta vs tors. theta energy: -76.441 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -1072.365472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.365472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.165472 (E_RNA) where: Base-Base interactions energy: -643.250 where: short stacking energy: -246.119 Base-Backbone interact. energy: -1.151 local terms energy: -294.764412 where: bonds (distance) C4'-P energy: -63.023 bonds (distance) P-C4' energy: -57.188 flat angles C4'-P-C4' energy: -55.123 flat angles P-C4'-P energy: -41.252 tors. eta vs tors. theta energy: -78.179 Dist. restrs. and SS energy: -133.200 (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: 384 Temperature: 1.000000 Total energy: -1031.513716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.513716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.313716 (E_RNA) where: Base-Base interactions energy: -608.423 where: short stacking energy: -252.171 Base-Backbone interact. energy: -1.159 local terms energy: -288.731648 where: bonds (distance) C4'-P energy: -52.717 bonds (distance) P-C4' energy: -53.816 flat angles C4'-P-C4' energy: -69.953 flat angles P-C4'-P energy: -35.640 tors. eta vs tors. theta energy: -76.606 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: 4, replica: 6 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -940.452589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.452589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.652589 (E_RNA) where: Base-Base interactions energy: -519.946 where: short stacking energy: -226.748 Base-Backbone interact. energy: 0.395 local terms energy: -284.101261 where: bonds (distance) C4'-P energy: -61.290 bonds (distance) P-C4' energy: -52.918 flat angles C4'-P-C4' energy: -61.404 flat angles P-C4'-P energy: -41.182 tors. eta vs tors. theta energy: -67.308 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: 5, replica: 8 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -884.697351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.697351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.697351 (E_RNA) where: Base-Base interactions energy: -486.110 where: short stacking energy: -225.783 Base-Backbone interact. energy: 0.017 local terms energy: -263.604414 where: bonds (distance) C4'-P energy: -58.798 bonds (distance) P-C4' energy: -45.195 flat angles C4'-P-C4' energy: -58.481 flat angles P-C4'-P energy: -36.990 tors. eta vs tors. theta energy: -64.141 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: 2 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -822.074029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.074029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.274029 (E_RNA) where: Base-Base interactions energy: -452.635 where: short stacking energy: -183.327 Base-Backbone interact. energy: -1.020 local terms energy: -231.618828 where: bonds (distance) C4'-P energy: -48.938 bonds (distance) P-C4' energy: -51.836 flat angles C4'-P-C4' energy: -52.548 flat angles P-C4'-P energy: -29.673 tors. eta vs tors. theta energy: -48.623 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -808.564442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.564442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.564442 (E_RNA) where: Base-Base interactions energy: -445.490 where: short stacking energy: -187.687 Base-Backbone interact. energy: -0.238 local terms energy: -227.835831 where: bonds (distance) C4'-P energy: -48.124 bonds (distance) P-C4' energy: -49.431 flat angles C4'-P-C4' energy: -48.110 flat angles P-C4'-P energy: -33.398 tors. eta vs tors. theta energy: -48.772 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: 8, replica: 9 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -812.092953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.092953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.892953 (E_RNA) where: Base-Base interactions energy: -442.888 where: short stacking energy: -200.576 Base-Backbone interact. energy: 0.365 local terms energy: -236.370378 where: bonds (distance) C4'-P energy: -53.626 bonds (distance) P-C4' energy: -42.383 flat angles C4'-P-C4' energy: -56.146 flat angles P-C4'-P energy: -29.822 tors. eta vs tors. theta energy: -54.393 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -801.749429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.749429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.749429 (E_RNA) where: Base-Base interactions energy: -420.194 where: short stacking energy: -185.454 Base-Backbone interact. energy: 0.463 local terms energy: -247.017660 where: bonds (distance) C4'-P energy: -41.280 bonds (distance) P-C4' energy: -55.945 flat angles C4'-P-C4' energy: -51.853 flat angles P-C4'-P energy: -38.792 tors. eta vs tors. theta energy: -59.147 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: 10, replica: 5 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -747.489008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.489008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.889008 (E_RNA) where: Base-Base interactions energy: -409.859 where: short stacking energy: -170.474 Base-Backbone interact. energy: -3.906 local terms energy: -204.124652 where: bonds (distance) C4'-P energy: -45.160 bonds (distance) P-C4' energy: -40.371 flat angles C4'-P-C4' energy: -48.293 flat angles P-C4'-P energy: -27.615 tors. eta vs tors. theta energy: -42.685 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -1069.158167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.158167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.358167 (E_RNA) where: Base-Base interactions energy: -641.418 where: short stacking energy: -262.614 Base-Backbone interact. energy: -0.130 local terms energy: -290.810435 where: bonds (distance) C4'-P energy: -60.683 bonds (distance) P-C4' energy: -58.257 flat angles C4'-P-C4' energy: -53.538 flat angles P-C4'-P energy: -40.750 tors. eta vs tors. theta energy: -77.581 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: 7 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -1051.209953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.209953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.209953 (E_RNA) where: Base-Base interactions energy: -611.962 where: short stacking energy: -258.001 Base-Backbone interact. energy: -0.886 local terms energy: -303.361691 where: bonds (distance) C4'-P energy: -55.306 bonds (distance) P-C4' energy: -63.887 flat angles C4'-P-C4' energy: -58.453 flat angles P-C4'-P energy: -38.111 tors. eta vs tors. theta energy: -87.604 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -1051.226482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.226482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.226482 (E_RNA) where: Base-Base interactions energy: -629.629 where: short stacking energy: -254.607 Base-Backbone interact. energy: -1.714 local terms energy: -284.883831 where: bonds (distance) C4'-P energy: -51.362 bonds (distance) P-C4' energy: -65.428 flat angles C4'-P-C4' energy: -61.797 flat angles P-C4'-P energy: -33.666 tors. eta vs tors. theta energy: -72.630 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: 4, replica: 6 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -916.337006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.337006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.937006 (E_RNA) where: Base-Base interactions energy: -513.681 where: short stacking energy: -234.042 Base-Backbone interact. energy: 0.059 local terms energy: -271.314533 where: bonds (distance) C4'-P energy: -48.905 bonds (distance) P-C4' energy: -52.463 flat angles C4'-P-C4' energy: -57.850 flat angles P-C4'-P energy: -40.838 tors. eta vs tors. theta energy: -71.258 Dist. restrs. and SS energy: -131.400 (S_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: 385 Temperature: 1.100000 Total energy: -890.542620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.542620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.742620 (E_RNA) where: Base-Base interactions energy: -484.378 where: short stacking energy: -210.747 Base-Backbone interact. energy: -1.820 local terms energy: -267.544439 where: bonds (distance) C4'-P energy: -56.831 bonds (distance) P-C4' energy: -49.146 flat angles C4'-P-C4' energy: -58.636 flat angles P-C4'-P energy: -39.868 tors. eta vs tors. theta energy: -63.063 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: 6, replica: 2 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -820.171086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.171086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.971086 (E_RNA) where: Base-Base interactions energy: -455.190 where: short stacking energy: -200.491 Base-Backbone interact. energy: 0.148 local terms energy: -231.929109 where: bonds (distance) C4'-P energy: -54.959 bonds (distance) P-C4' energy: -45.698 flat angles C4'-P-C4' energy: -56.096 flat angles P-C4'-P energy: -30.078 tors. eta vs tors. theta energy: -45.098 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: 7, replica: 3 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -833.189799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.189799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.389799 (E_RNA) where: Base-Base interactions energy: -483.914 where: short stacking energy: -205.643 Base-Backbone interact. energy: 0.213 local terms energy: -212.688714 where: bonds (distance) C4'-P energy: -40.092 bonds (distance) P-C4' energy: -28.013 flat angles C4'-P-C4' energy: -51.306 flat angles P-C4'-P energy: -37.183 tors. eta vs tors. theta energy: -56.095 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: 8, replica: 10 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -799.013879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.013879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.813879 (E_RNA) where: Base-Base interactions energy: -426.456 where: short stacking energy: -187.582 Base-Backbone interact. energy: -0.462 local terms energy: -238.895670 where: bonds (distance) C4'-P energy: -49.409 bonds (distance) P-C4' energy: -49.330 flat angles C4'-P-C4' energy: -55.189 flat angles P-C4'-P energy: -36.424 tors. eta vs tors. theta energy: -48.545 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: 9, replica: 9 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -782.199225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.199225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.599225 (E_RNA) where: Base-Base interactions energy: -416.236 where: short stacking energy: -185.785 Base-Backbone interact. energy: -0.801 local terms energy: -235.562563 where: bonds (distance) C4'-P energy: -45.956 bonds (distance) P-C4' energy: -52.634 flat angles C4'-P-C4' energy: -54.305 flat angles P-C4'-P energy: -38.052 tors. eta vs tors. theta energy: -44.616 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -743.625313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.625313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.225313 (E_RNA) where: Base-Base interactions energy: -401.687 where: short stacking energy: -174.777 Base-Backbone interact. energy: -0.546 local terms energy: -209.992077 where: bonds (distance) C4'-P energy: -47.704 bonds (distance) P-C4' energy: -40.026 flat angles C4'-P-C4' energy: -45.160 flat angles P-C4'-P energy: -33.694 tors. eta vs tors. theta energy: -43.408 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: 1, replica: 4 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -1076.788716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.788716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.388716 (E_RNA) where: Base-Base interactions energy: -651.755 where: short stacking energy: -259.680 Base-Backbone interact. energy: -0.519 local terms energy: -293.114284 where: bonds (distance) C4'-P energy: -49.860 bonds (distance) P-C4' energy: -58.102 flat angles C4'-P-C4' energy: -66.228 flat angles P-C4'-P energy: -41.774 tors. eta vs tors. theta energy: -77.150 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -1061.192095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.192095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.192095 (E_RNA) where: Base-Base interactions energy: -628.483 where: short stacking energy: -267.194 Base-Backbone interact. energy: -1.240 local terms energy: -296.469507 where: bonds (distance) C4'-P energy: -48.670 bonds (distance) P-C4' energy: -54.301 flat angles C4'-P-C4' energy: -65.708 flat angles P-C4'-P energy: -45.995 tors. eta vs tors. theta energy: -81.795 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: 3, replica: 1 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -1069.880110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.880110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.080110 (E_RNA) where: Base-Base interactions energy: -650.175 where: short stacking energy: -253.586 Base-Backbone interact. energy: -0.239 local terms energy: -282.666501 where: bonds (distance) C4'-P energy: -55.679 bonds (distance) P-C4' energy: -53.123 flat angles C4'-P-C4' energy: -61.310 flat angles P-C4'-P energy: -37.933 tors. eta vs tors. theta energy: -74.621 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: 4, replica: 6 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -911.321938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.321938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.121938 (E_RNA) where: Base-Base interactions energy: -522.645 where: short stacking energy: -219.666 Base-Backbone interact. energy: 0.253 local terms energy: -255.729959 where: bonds (distance) C4'-P energy: -50.321 bonds (distance) P-C4' energy: -43.653 flat angles C4'-P-C4' energy: -62.295 flat angles P-C4'-P energy: -32.562 tors. eta vs tors. theta energy: -66.899 Dist. restrs. and SS energy: -133.200 (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: 386 Temperature: 1.100000 Total energy: -890.545261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.545261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.745261 (E_RNA) where: Base-Base interactions energy: -499.257 where: short stacking energy: -214.574 Base-Backbone interact. energy: -0.147 local terms energy: -254.341533 where: bonds (distance) C4'-P energy: -47.420 bonds (distance) P-C4' energy: -48.271 flat angles C4'-P-C4' energy: -51.880 flat angles P-C4'-P energy: -43.893 tors. eta vs tors. theta energy: -62.878 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: 6, replica: 2 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -829.108471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.108471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.108471 (E_RNA) where: Base-Base interactions energy: -448.454 where: short stacking energy: -198.393 Base-Backbone interact. energy: -1.237 local terms energy: -244.416684 where: bonds (distance) C4'-P energy: -45.909 bonds (distance) P-C4' energy: -43.743 flat angles C4'-P-C4' energy: -59.860 flat angles P-C4'-P energy: -35.541 tors. eta vs tors. theta energy: -59.363 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: 7, replica: 10 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -831.962722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.962722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.162722 (E_RNA) where: Base-Base interactions energy: -455.855 where: short stacking energy: -197.407 Base-Backbone interact. energy: 0.118 local terms energy: -239.426348 where: bonds (distance) C4'-P energy: -49.213 bonds (distance) P-C4' energy: -51.563 flat angles C4'-P-C4' energy: -53.729 flat angles P-C4'-P energy: -28.882 tors. eta vs tors. theta energy: -56.039 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: 8, replica: 3 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -798.716887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.716887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.516887 (E_RNA) where: Base-Base interactions energy: -447.943 where: short stacking energy: -178.372 Base-Backbone interact. energy: -0.675 local terms energy: -216.898699 where: bonds (distance) C4'-P energy: -39.316 bonds (distance) P-C4' energy: -55.097 flat angles C4'-P-C4' energy: -51.260 flat angles P-C4'-P energy: -23.559 tors. eta vs tors. theta energy: -47.666 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -769.802495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.802495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.002495 (E_RNA) where: Base-Base interactions energy: -434.678 where: short stacking energy: -179.515 Base-Backbone interact. energy: 0.771 local terms energy: -199.095116 where: bonds (distance) C4'-P energy: -40.219 bonds (distance) P-C4' energy: -40.931 flat angles C4'-P-C4' energy: -56.669 flat angles P-C4'-P energy: -23.098 tors. eta vs tors. theta energy: -38.178 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: 9 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -739.343801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.343801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.743801 (E_RNA) where: Base-Base interactions energy: -378.543 where: short stacking energy: -166.231 Base-Backbone interact. energy: -0.423 local terms energy: -230.777859 where: bonds (distance) C4'-P energy: -38.328 bonds (distance) P-C4' energy: -53.616 flat angles C4'-P-C4' energy: -56.962 flat angles P-C4'-P energy: -34.893 tors. eta vs tors. theta energy: -46.980 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -1097.106838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.106838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.306838 (E_RNA) where: Base-Base interactions energy: -657.697 where: short stacking energy: -266.482 Base-Backbone interact. energy: -2.172 local terms energy: -300.437432 where: bonds (distance) C4'-P energy: -57.531 bonds (distance) P-C4' energy: -68.885 flat angles C4'-P-C4' energy: -60.220 flat angles P-C4'-P energy: -39.518 tors. eta vs tors. theta energy: -74.284 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: 2, replica: 1 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -1081.642705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.642705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.442705 (E_RNA) where: Base-Base interactions energy: -654.194 where: short stacking energy: -270.330 Base-Backbone interact. energy: -2.210 local terms energy: -292.038724 where: bonds (distance) C4'-P energy: -63.479 bonds (distance) P-C4' energy: -48.849 flat angles C4'-P-C4' energy: -64.004 flat angles P-C4'-P energy: -36.709 tors. eta vs tors. theta energy: -78.997 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: 3, replica: 7 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -1034.382699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.382699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.582699 (E_RNA) where: Base-Base interactions energy: -602.615 where: short stacking energy: -263.539 Base-Backbone interact. energy: -1.410 local terms energy: -293.556859 where: bonds (distance) C4'-P energy: -51.019 bonds (distance) P-C4' energy: -54.948 flat angles C4'-P-C4' energy: -65.691 flat angles P-C4'-P energy: -36.447 tors. eta vs tors. theta energy: -85.451 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: 4, replica: 6 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -922.113588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.113588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.113588 (E_RNA) where: Base-Base interactions energy: -527.189 where: short stacking energy: -226.832 Base-Backbone interact. energy: -1.485 local terms energy: -258.439307 where: bonds (distance) C4'-P energy: -53.993 bonds (distance) P-C4' energy: -43.724 flat angles C4'-P-C4' energy: -64.576 flat angles P-C4'-P energy: -28.689 tors. eta vs tors. theta energy: -67.457 Dist. restrs. and SS energy: -135.000 (S_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: 387 Temperature: 1.100000 Total energy: -877.240577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.240577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.040577 (E_RNA) where: Base-Base interactions energy: -481.514 where: short stacking energy: -215.902 Base-Backbone interact. energy: -1.136 local terms energy: -261.390974 where: bonds (distance) C4'-P energy: -50.470 bonds (distance) P-C4' energy: -53.478 flat angles C4'-P-C4' energy: -54.931 flat angles P-C4'-P energy: -41.513 tors. eta vs tors. theta energy: -61.000 Dist. restrs. and SS energy: -133.200 (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: 387 Temperature: 1.150000 Total energy: -844.272352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.272352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.472352 (E_RNA) where: Base-Base interactions energy: -460.361 where: short stacking energy: -202.880 Base-Backbone interact. energy: -0.875 local terms energy: -246.236218 where: bonds (distance) C4'-P energy: -45.750 bonds (distance) P-C4' energy: -54.302 flat angles C4'-P-C4' energy: -54.193 flat angles P-C4'-P energy: -37.715 tors. eta vs tors. theta energy: -54.277 Dist. restrs. and SS energy: -136.800 (S_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: 387 Temperature: 1.200000 Total energy: -824.041916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.041916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.241916 (E_RNA) where: Base-Base interactions energy: -448.318 where: short stacking energy: -190.074 Base-Backbone interact. energy: 2.044 local terms energy: -240.967917 where: bonds (distance) C4'-P energy: -47.403 bonds (distance) P-C4' energy: -38.031 flat angles C4'-P-C4' energy: -55.641 flat angles P-C4'-P energy: -43.909 tors. eta vs tors. theta energy: -55.984 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: 8, replica: 3 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -801.934482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.934482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.734482 (E_RNA) where: Base-Base interactions energy: -440.676 where: short stacking energy: -193.417 Base-Backbone interact. energy: -1.369 local terms energy: -226.689197 where: bonds (distance) C4'-P energy: -45.144 bonds (distance) P-C4' energy: -41.279 flat angles C4'-P-C4' energy: -49.993 flat angles P-C4'-P energy: -25.798 tors. eta vs tors. theta energy: -64.475 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -774.877404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.877404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.677404 (E_RNA) where: Base-Base interactions energy: -411.505 where: short stacking energy: -159.595 Base-Backbone interact. energy: -0.569 local terms energy: -229.602909 where: bonds (distance) C4'-P energy: -48.699 bonds (distance) P-C4' energy: -53.837 flat angles C4'-P-C4' energy: -48.290 flat angles P-C4'-P energy: -35.536 tors. eta vs tors. theta energy: -43.242 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -762.860765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.860765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.460765 (E_RNA) where: Base-Base interactions energy: -399.368 where: short stacking energy: -172.888 Base-Backbone interact. energy: -1.263 local terms energy: -230.829412 where: bonds (distance) C4'-P energy: -46.923 bonds (distance) P-C4' energy: -54.911 flat angles C4'-P-C4' energy: -48.434 flat angles P-C4'-P energy: -28.967 tors. eta vs tors. theta energy: -51.595 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -1101.080341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.080341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.280341 (E_RNA) where: Base-Base interactions energy: -659.553 where: short stacking energy: -273.306 Base-Backbone interact. energy: -1.733 local terms energy: -302.994482 where: bonds (distance) C4'-P energy: -57.291 bonds (distance) P-C4' energy: -54.843 flat angles C4'-P-C4' energy: -71.011 flat angles P-C4'-P energy: -42.863 tors. eta vs tors. theta energy: -76.987 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -1069.793378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.793378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.993378 (E_RNA) where: Base-Base interactions energy: -654.715 where: short stacking energy: -276.005 Base-Backbone interact. energy: -0.853 local terms energy: -277.424993 where: bonds (distance) C4'-P energy: -53.058 bonds (distance) P-C4' energy: -46.605 flat angles C4'-P-C4' energy: -58.162 flat angles P-C4'-P energy: -40.408 tors. eta vs tors. theta energy: -79.193 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: 3, replica: 7 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -1024.248418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.248418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.248418 (E_RNA) where: Base-Base interactions energy: -594.545 where: short stacking energy: -265.815 Base-Backbone interact. energy: -1.429 local terms energy: -293.274920 where: bonds (distance) C4'-P energy: -49.912 bonds (distance) P-C4' energy: -50.662 flat angles C4'-P-C4' energy: -66.326 flat angles P-C4'-P energy: -39.625 tors. eta vs tors. theta energy: -86.750 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: 4, replica: 6 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -952.252183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.252183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.252183 (E_RNA) where: Base-Base interactions energy: -533.903 where: short stacking energy: -239.683 Base-Backbone interact. energy: -1.169 local terms energy: -282.179699 where: bonds (distance) C4'-P energy: -48.586 bonds (distance) P-C4' energy: -52.345 flat angles C4'-P-C4' energy: -65.132 flat angles P-C4'-P energy: -41.291 tors. eta vs tors. theta energy: -74.827 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: 5, replica: 8 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -885.171854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.171854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.971854 (E_RNA) where: Base-Base interactions energy: -485.883 where: short stacking energy: -205.356 Base-Backbone interact. energy: -0.205 local terms energy: -265.883542 where: bonds (distance) C4'-P energy: -56.898 bonds (distance) P-C4' energy: -54.575 flat angles C4'-P-C4' energy: -59.643 flat angles P-C4'-P energy: -32.818 tors. eta vs tors. theta energy: -61.949 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: 10 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -829.213660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.213660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.013660 (E_RNA) where: Base-Base interactions energy: -431.149 where: short stacking energy: -193.241 Base-Backbone interact. energy: 1.760 local terms energy: -266.624583 where: bonds (distance) C4'-P energy: -61.901 bonds (distance) P-C4' energy: -58.351 flat angles C4'-P-C4' energy: -48.915 flat angles P-C4'-P energy: -35.072 tors. eta vs tors. theta energy: -62.385 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: 7, replica: 3 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -850.333080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.333080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.133080 (E_RNA) where: Base-Base interactions energy: -469.226 where: short stacking energy: -219.896 Base-Backbone interact. energy: -0.792 local terms energy: -247.114660 where: bonds (distance) C4'-P energy: -49.903 bonds (distance) P-C4' energy: -48.534 flat angles C4'-P-C4' energy: -55.388 flat angles P-C4'-P energy: -27.142 tors. eta vs tors. theta energy: -66.148 Dist. restrs. and SS energy: -133.200 (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: 388 Temperature: 1.250000 Total energy: -772.564005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.564005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.564005 (E_RNA) where: Base-Base interactions energy: -428.218 where: short stacking energy: -178.870 Base-Backbone interact. energy: -1.377 local terms energy: -207.968973 where: bonds (distance) C4'-P energy: -35.652 bonds (distance) P-C4' energy: -47.403 flat angles C4'-P-C4' energy: -52.002 flat angles P-C4'-P energy: -26.306 tors. eta vs tors. theta energy: -46.607 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: 9, replica: 9 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -765.676555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.676555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.676555 (E_RNA) where: Base-Base interactions energy: -414.005 where: short stacking energy: -195.229 Base-Backbone interact. energy: -0.615 local terms energy: -216.056243 where: bonds (distance) C4'-P energy: -39.408 bonds (distance) P-C4' energy: -45.822 flat angles C4'-P-C4' energy: -39.138 flat angles P-C4'-P energy: -36.804 tors. eta vs tors. theta energy: -54.885 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: 10, replica: 5 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -737.925187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.925187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.925187 (E_RNA) where: Base-Base interactions energy: -395.919 where: short stacking energy: -174.876 Base-Backbone interact. energy: -0.631 local terms energy: -206.374496 where: bonds (distance) C4'-P energy: -34.697 bonds (distance) P-C4' energy: -57.367 flat angles C4'-P-C4' energy: -46.292 flat angles P-C4'-P energy: -23.888 tors. eta vs tors. theta energy: -44.130 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -1114.733899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.733899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.933899 (E_RNA) where: Base-Base interactions energy: -683.258 where: short stacking energy: -265.071 Base-Backbone interact. energy: -0.441 local terms energy: -294.235003 where: bonds (distance) C4'-P energy: -51.555 bonds (distance) P-C4' energy: -62.286 flat angles C4'-P-C4' energy: -62.453 flat angles P-C4'-P energy: -42.289 tors. eta vs tors. theta energy: -75.652 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: 2, replica: 7 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -1016.224944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.224944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.224945 (E_RNA) where: Base-Base interactions energy: -593.474 where: short stacking energy: -266.822 Base-Backbone interact. energy: 0.281 local terms energy: -288.032308 where: bonds (distance) C4'-P energy: -53.531 bonds (distance) P-C4' energy: -57.910 flat angles C4'-P-C4' energy: -58.636 flat angles P-C4'-P energy: -35.847 tors. eta vs tors. theta energy: -82.109 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: 3, replica: 1 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -1071.191323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.191323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.391323 (E_RNA) where: Base-Base interactions energy: -635.372 where: short stacking energy: -256.443 Base-Backbone interact. energy: -2.136 local terms energy: -296.883317 where: bonds (distance) C4'-P energy: -62.153 bonds (distance) P-C4' energy: -53.496 flat angles C4'-P-C4' energy: -59.962 flat angles P-C4'-P energy: -42.724 tors. eta vs tors. theta energy: -78.548 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: 4, replica: 8 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -923.038078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.038078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.838078 (E_RNA) where: Base-Base interactions energy: -518.248 where: short stacking energy: -234.609 Base-Backbone interact. energy: 0.713 local terms energy: -272.303009 where: bonds (distance) C4'-P energy: -45.235 bonds (distance) P-C4' energy: -48.882 flat angles C4'-P-C4' energy: -60.531 flat angles P-C4'-P energy: -44.593 tors. eta vs tors. theta energy: -73.062 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: 5, replica: 6 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -935.975383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.975383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.175383 (E_RNA) where: Base-Base interactions energy: -559.375 where: short stacking energy: -230.259 Base-Backbone interact. energy: 0.562 local terms energy: -249.361943 where: bonds (distance) C4'-P energy: -52.411 bonds (distance) P-C4' energy: -46.758 flat angles C4'-P-C4' energy: -54.954 flat angles P-C4'-P energy: -30.717 tors. eta vs tors. theta energy: -64.522 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: 389 Temperature: 1.150000 Total energy: -831.163019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.163019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.163019 (E_RNA) where: Base-Base interactions energy: -452.392 where: short stacking energy: -204.978 Base-Backbone interact. energy: 1.860 local terms energy: -245.631798 where: bonds (distance) C4'-P energy: -49.056 bonds (distance) P-C4' energy: -40.705 flat angles C4'-P-C4' energy: -59.684 flat angles P-C4'-P energy: -32.289 tors. eta vs tors. theta energy: -63.897 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: 7, replica: 10 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -825.324197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.324197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.324197 (E_RNA) where: Base-Base interactions energy: -459.803 where: short stacking energy: -213.433 Base-Backbone interact. energy: -0.865 local terms energy: -229.656362 where: bonds (distance) C4'-P energy: -44.137 bonds (distance) P-C4' energy: -31.456 flat angles C4'-P-C4' energy: -55.450 flat angles P-C4'-P energy: -37.626 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: 2 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -758.644689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.644689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.644689 (E_RNA) where: Base-Base interactions energy: -438.166 where: short stacking energy: -162.960 Base-Backbone interact. energy: -1.896 local terms energy: -183.582728 where: bonds (distance) C4'-P energy: -30.576 bonds (distance) P-C4' energy: -54.034 flat angles C4'-P-C4' energy: -43.028 flat angles P-C4'-P energy: -28.683 tors. eta vs tors. theta energy: -27.262 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -774.552536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.552536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.352536 (E_RNA) where: Base-Base interactions energy: -403.037 where: short stacking energy: -164.988 Base-Backbone interact. energy: 0.643 local terms energy: -238.959089 where: bonds (distance) C4'-P energy: -54.546 bonds (distance) P-C4' energy: -46.095 flat angles C4'-P-C4' energy: -51.515 flat angles P-C4'-P energy: -30.355 tors. eta vs tors. theta energy: -56.449 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -763.103643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.103643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.903643 (E_RNA) where: Base-Base interactions energy: -410.467 where: short stacking energy: -172.651 Base-Backbone interact. energy: -1.709 local terms energy: -217.727563 where: bonds (distance) C4'-P energy: -44.671 bonds (distance) P-C4' energy: -44.564 flat angles C4'-P-C4' energy: -47.228 flat angles P-C4'-P energy: -41.450 tors. eta vs tors. theta energy: -39.815 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: 1, replica: 4 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -1099.960783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.960783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.960783 (E_RNA) where: Base-Base interactions energy: -661.422 where: short stacking energy: -266.601 Base-Backbone interact. energy: -1.342 local terms energy: -302.196977 where: bonds (distance) C4'-P energy: -53.716 bonds (distance) P-C4' energy: -59.901 flat angles C4'-P-C4' energy: -62.122 flat angles P-C4'-P energy: -49.006 tors. eta vs tors. theta energy: -77.452 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: 2, replica: 7 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -1020.394011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.394011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.394011 (E_RNA) where: Base-Base interactions energy: -591.863 where: short stacking energy: -243.260 Base-Backbone interact. energy: -0.576 local terms energy: -292.954936 where: bonds (distance) C4'-P energy: -54.791 bonds (distance) P-C4' energy: -59.334 flat angles C4'-P-C4' energy: -66.439 flat angles P-C4'-P energy: -44.102 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: 3, replica: 1 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -1068.020222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.020222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.220222 (E_RNA) where: Base-Base interactions energy: -640.759 where: short stacking energy: -256.921 Base-Backbone interact. energy: 3.840 local terms energy: -294.301485 where: bonds (distance) C4'-P energy: -57.495 bonds (distance) P-C4' energy: -53.941 flat angles C4'-P-C4' energy: -61.301 flat angles P-C4'-P energy: -41.449 tors. eta vs tors. theta energy: -80.116 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: 4, replica: 8 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -922.605589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.605589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.805589 (E_RNA) where: Base-Base interactions energy: -508.006 where: short stacking energy: -227.669 Base-Backbone interact. energy: 0.722 local terms energy: -278.520910 where: bonds (distance) C4'-P energy: -58.586 bonds (distance) P-C4' energy: -57.167 flat angles C4'-P-C4' energy: -60.637 flat angles P-C4'-P energy: -36.294 tors. eta vs tors. theta energy: -65.837 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -861.181633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.181633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.381633 (E_RNA) where: Base-Base interactions energy: -465.622 where: short stacking energy: -211.912 Base-Backbone interact. energy: -0.606 local terms energy: -258.153509 where: bonds (distance) C4'-P energy: -45.908 bonds (distance) P-C4' energy: -53.673 flat angles C4'-P-C4' energy: -53.357 flat angles P-C4'-P energy: -33.288 tors. eta vs tors. theta energy: -71.927 Dist. restrs. and SS energy: -136.800 (S_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: 390 Temperature: 1.150000 Total energy: -875.873994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.873994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.873994 (E_RNA) where: Base-Base interactions energy: -498.306 where: short stacking energy: -212.793 Base-Backbone interact. energy: -0.075 local terms energy: -242.492641 where: bonds (distance) C4'-P energy: -58.920 bonds (distance) P-C4' energy: -48.222 flat angles C4'-P-C4' energy: -51.458 flat angles P-C4'-P energy: -27.468 tors. eta vs tors. theta energy: -56.425 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: 7, replica: 2 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -785.479000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.479000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.479000 (E_RNA) where: Base-Base interactions energy: -435.810 where: short stacking energy: -199.554 Base-Backbone interact. energy: -0.439 local terms energy: -214.229592 where: bonds (distance) C4'-P energy: -52.191 bonds (distance) P-C4' energy: -46.117 flat angles C4'-P-C4' energy: -43.818 flat angles P-C4'-P energy: -20.538 tors. eta vs tors. theta energy: -51.566 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: 8, replica: 10 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -769.799723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.799723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.599723 (E_RNA) where: Base-Base interactions energy: -415.232 where: short stacking energy: -174.283 Base-Backbone interact. energy: 1.508 local terms energy: -222.875604 where: bonds (distance) C4'-P energy: -44.499 bonds (distance) P-C4' energy: -47.771 flat angles C4'-P-C4' energy: -49.274 flat angles P-C4'-P energy: -28.287 tors. eta vs tors. theta energy: -53.045 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: 9, replica: 9 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -786.058157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.058157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.458157 (E_RNA) where: Base-Base interactions energy: -441.854 where: short stacking energy: -194.701 Base-Backbone interact. energy: -0.331 local terms energy: -214.273013 where: bonds (distance) C4'-P energy: -38.821 bonds (distance) P-C4' energy: -47.522 flat angles C4'-P-C4' energy: -51.018 flat angles P-C4'-P energy: -19.933 tors. eta vs tors. theta energy: -56.978 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -744.747297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.747297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.747297 (E_RNA) where: Base-Base interactions energy: -378.452 where: short stacking energy: -169.600 Base-Backbone interact. energy: -1.879 local terms energy: -229.415429 where: bonds (distance) C4'-P energy: -52.192 bonds (distance) P-C4' energy: -43.023 flat angles C4'-P-C4' energy: -57.142 flat angles P-C4'-P energy: -31.338 tors. eta vs tors. theta energy: -45.719 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: 1, replica: 4 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -1092.930332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.930332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.130332 (E_RNA) where: Base-Base interactions energy: -654.656 where: short stacking energy: -262.301 Base-Backbone interact. energy: -1.221 local terms energy: -300.253923 where: bonds (distance) C4'-P energy: -61.978 bonds (distance) P-C4' energy: -56.539 flat angles C4'-P-C4' energy: -63.990 flat angles P-C4'-P energy: -43.005 tors. eta vs tors. theta energy: -74.742 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: 1 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -1060.749141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.749141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.349141 (E_RNA) where: Base-Base interactions energy: -623.506 where: short stacking energy: -248.122 Base-Backbone interact. energy: -0.256 local terms energy: -305.586660 where: bonds (distance) C4'-P energy: -58.371 bonds (distance) P-C4' energy: -62.323 flat angles C4'-P-C4' energy: -59.104 flat angles P-C4'-P energy: -46.310 tors. eta vs tors. theta energy: -79.479 Dist. restrs. and SS energy: -131.400 (S_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: 391 Temperature: 1.000000 Total energy: -999.570070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.570070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.770070 (E_RNA) where: Base-Base interactions energy: -578.791 where: short stacking energy: -240.397 Base-Backbone interact. energy: -1.939 local terms energy: -282.040512 where: bonds (distance) C4'-P energy: -48.959 bonds (distance) P-C4' energy: -54.011 flat angles C4'-P-C4' energy: -62.277 flat angles P-C4'-P energy: -45.870 tors. eta vs tors. theta energy: -70.923 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: 4, replica: 8 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -946.776575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.776575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.776575 (E_RNA) where: Base-Base interactions energy: -536.160 where: short stacking energy: -229.733 Base-Backbone interact. energy: -0.414 local terms energy: -275.202211 where: bonds (distance) C4'-P energy: -50.650 bonds (distance) P-C4' energy: -59.177 flat angles C4'-P-C4' energy: -59.906 flat angles P-C4'-P energy: -39.228 tors. eta vs tors. theta energy: -66.242 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: 5, replica: 3 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -862.321473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.321473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.521473 (E_RNA) where: Base-Base interactions energy: -470.759 where: short stacking energy: -224.131 Base-Backbone interact. energy: -0.449 local terms energy: -254.313594 where: bonds (distance) C4'-P energy: -42.315 bonds (distance) P-C4' energy: -54.114 flat angles C4'-P-C4' energy: -58.602 flat angles P-C4'-P energy: -36.374 tors. eta vs tors. theta energy: -62.910 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: 6, replica: 6 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -899.478549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.478549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.878549 (E_RNA) where: Base-Base interactions energy: -510.565 where: short stacking energy: -226.488 Base-Backbone interact. energy: -0.749 local terms energy: -258.564581 where: bonds (distance) C4'-P energy: -39.446 bonds (distance) P-C4' energy: -58.115 flat angles C4'-P-C4' energy: -61.388 flat angles P-C4'-P energy: -37.831 tors. eta vs tors. theta energy: -61.785 Dist. restrs. and SS energy: -129.600 (S_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: 391 Temperature: 1.200000 Total energy: -814.442782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.442782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.842782 (E_RNA) where: Base-Base interactions energy: -431.430 where: short stacking energy: -187.609 Base-Backbone interact. energy: -0.614 local terms energy: -252.798026 where: bonds (distance) C4'-P energy: -49.708 bonds (distance) P-C4' energy: -49.540 flat angles C4'-P-C4' energy: -60.488 flat angles P-C4'-P energy: -42.439 tors. eta vs tors. theta energy: -50.624 Dist. restrs. and SS energy: -129.600 (S_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: 391 Temperature: 1.250000 Total energy: -809.853833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.853833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.853833 (E_RNA) where: Base-Base interactions energy: -444.843 where: short stacking energy: -196.688 Base-Backbone interact. energy: 0.102 local terms energy: -230.112112 where: bonds (distance) C4'-P energy: -43.387 bonds (distance) P-C4' energy: -46.794 flat angles C4'-P-C4' energy: -51.514 flat angles P-C4'-P energy: -33.484 tors. eta vs tors. theta energy: -54.934 Dist. restrs. and SS energy: -135.000 (S_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: 391 Temperature: 1.300000 Total energy: -773.769112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.769112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.569112 (E_RNA) where: Base-Base interactions energy: -410.255 where: short stacking energy: -178.865 Base-Backbone interact. energy: -0.887 local terms energy: -229.426803 where: bonds (distance) C4'-P energy: -39.097 bonds (distance) P-C4' energy: -52.527 flat angles C4'-P-C4' energy: -54.020 flat angles P-C4'-P energy: -34.784 tors. eta vs tors. theta energy: -48.999 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: 10, replica: 5 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -742.042727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.042727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.842727 (E_RNA) where: Base-Base interactions energy: -410.001 where: short stacking energy: -161.504 Base-Backbone interact. energy: 0.556 local terms energy: -199.398539 where: bonds (distance) C4'-P energy: -38.900 bonds (distance) P-C4' energy: -45.654 flat angles C4'-P-C4' energy: -38.972 flat angles P-C4'-P energy: -30.561 tors. eta vs tors. theta energy: -45.311 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: 1, replica: 4 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -1102.508411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.508411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.508411 (E_RNA) where: Base-Base interactions energy: -668.139 where: short stacking energy: -273.810 Base-Backbone interact. energy: 0.661 local terms energy: -300.029989 where: bonds (distance) C4'-P energy: -50.045 bonds (distance) P-C4' energy: -60.353 flat angles C4'-P-C4' energy: -69.213 flat angles P-C4'-P energy: -41.521 tors. eta vs tors. theta energy: -78.899 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -1071.551372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.551372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.351372 (E_RNA) where: Base-Base interactions energy: -631.814 where: short stacking energy: -263.898 Base-Backbone interact. energy: -3.144 local terms energy: -303.393181 where: bonds (distance) C4'-P energy: -51.798 bonds (distance) P-C4' energy: -59.498 flat angles C4'-P-C4' energy: -67.804 flat angles P-C4'-P energy: -46.033 tors. eta vs tors. theta energy: -78.260 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: 7 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -999.158601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.158601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.358601 (E_RNA) where: Base-Base interactions energy: -568.746 where: short stacking energy: -256.919 Base-Backbone interact. energy: -2.276 local terms energy: -291.336837 where: bonds (distance) C4'-P energy: -59.286 bonds (distance) P-C4' energy: -52.240 flat angles C4'-P-C4' energy: -63.781 flat angles P-C4'-P energy: -29.831 tors. eta vs tors. theta energy: -86.199 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: 8 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -930.814636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.814636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.014636 (E_RNA) where: Base-Base interactions energy: -538.117 where: short stacking energy: -220.830 Base-Backbone interact. energy: -0.549 local terms energy: -255.347912 where: bonds (distance) C4'-P energy: -43.508 bonds (distance) P-C4' energy: -57.021 flat angles C4'-P-C4' energy: -56.673 flat angles P-C4'-P energy: -36.401 tors. eta vs tors. theta energy: -61.745 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: 5, replica: 6 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -894.621079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.621079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.621079 (E_RNA) where: Base-Base interactions energy: -510.286 where: short stacking energy: -229.352 Base-Backbone interact. energy: -1.740 local terms energy: -247.594543 where: bonds (distance) C4'-P energy: -49.851 bonds (distance) P-C4' energy: -41.380 flat angles C4'-P-C4' energy: -57.318 flat angles P-C4'-P energy: -31.256 tors. eta vs tors. theta energy: -67.790 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -837.473169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.473169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.273169 (E_RNA) where: Base-Base interactions energy: -458.327 where: short stacking energy: -192.202 Base-Backbone interact. energy: 0.421 local terms energy: -246.366598 where: bonds (distance) C4'-P energy: -46.613 bonds (distance) P-C4' energy: -48.847 flat angles C4'-P-C4' energy: -54.497 flat angles P-C4'-P energy: -40.510 tors. eta vs tors. theta energy: -55.899 Dist. restrs. and SS energy: -133.200 (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: 392 Temperature: 1.200000 Total energy: -815.965023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.965023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.965023 (E_RNA) where: Base-Base interactions energy: -440.392 where: short stacking energy: -203.018 Base-Backbone interact. energy: -0.419 local terms energy: -240.154150 where: bonds (distance) C4'-P energy: -41.824 bonds (distance) P-C4' energy: -50.481 flat angles C4'-P-C4' energy: -54.892 flat angles P-C4'-P energy: -29.647 tors. eta vs tors. theta energy: -63.309 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: 8, replica: 2 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -801.457364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.457364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.457364 (E_RNA) where: Base-Base interactions energy: -432.929 where: short stacking energy: -182.425 Base-Backbone interact. energy: -0.991 local terms energy: -232.536756 where: bonds (distance) C4'-P energy: -44.182 bonds (distance) P-C4' energy: -56.843 flat angles C4'-P-C4' energy: -55.845 flat angles P-C4'-P energy: -31.019 tors. eta vs tors. theta energy: -44.647 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: 9, replica: 10 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -766.083505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.083505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.083505 (E_RNA) where: Base-Base interactions energy: -414.981 where: short stacking energy: -184.091 Base-Backbone interact. energy: 3.438 local terms energy: -219.540627 where: bonds (distance) C4'-P energy: -51.642 bonds (distance) P-C4' energy: -44.556 flat angles C4'-P-C4' energy: -46.333 flat angles P-C4'-P energy: -36.258 tors. eta vs tors. theta energy: -40.752 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: 10, replica: 5 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -743.924759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.924759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.524759 (E_RNA) where: Base-Base interactions energy: -403.794 where: short stacking energy: -179.310 Base-Backbone interact. energy: -1.159 local terms energy: -207.571863 where: bonds (distance) C4'-P energy: -47.357 bonds (distance) P-C4' energy: -34.556 flat angles C4'-P-C4' energy: -50.187 flat angles P-C4'-P energy: -37.648 tors. eta vs tors. theta energy: -37.823 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -1087.280780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.280780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.480780 (E_RNA) where: Base-Base interactions energy: -659.956 where: short stacking energy: -278.495 Base-Backbone interact. energy: -2.744 local terms energy: -287.780166 where: bonds (distance) C4'-P energy: -52.954 bonds (distance) P-C4' energy: -54.283 flat angles C4'-P-C4' energy: -58.478 flat angles P-C4'-P energy: -44.327 tors. eta vs tors. theta energy: -77.738 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: 2, replica: 1 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -1055.064508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.064508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.864508 (E_RNA) where: Base-Base interactions energy: -638.794 where: short stacking energy: -246.168 Base-Backbone interact. energy: -2.307 local terms energy: -280.763952 where: bonds (distance) C4'-P energy: -54.720 bonds (distance) P-C4' energy: -48.564 flat angles C4'-P-C4' energy: -60.648 flat angles P-C4'-P energy: -36.077 tors. eta vs tors. theta energy: -80.755 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: 3, replica: 7 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -992.262994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.262994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.262994 (E_RNA) where: Base-Base interactions energy: -572.833 where: short stacking energy: -251.569 Base-Backbone interact. energy: -0.568 local terms energy: -283.861876 where: bonds (distance) C4'-P energy: -58.943 bonds (distance) P-C4' energy: -54.407 flat angles C4'-P-C4' energy: -58.256 flat angles P-C4'-P energy: -42.378 tors. eta vs tors. theta energy: -69.878 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: 4, replica: 8 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -946.706602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.706602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.706602 (E_RNA) where: Base-Base interactions energy: -535.497 where: short stacking energy: -237.990 Base-Backbone interact. energy: -1.016 local terms energy: -275.194028 where: bonds (distance) C4'-P energy: -49.079 bonds (distance) P-C4' energy: -47.847 flat angles C4'-P-C4' energy: -64.878 flat angles P-C4'-P energy: -41.168 tors. eta vs tors. theta energy: -72.221 Dist. restrs. and SS energy: -135.000 (S_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: 393 Temperature: 1.100000 Total energy: -892.134199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.134199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.934199 (E_RNA) where: Base-Base interactions energy: -495.511 where: short stacking energy: -209.037 Base-Backbone interact. energy: -0.874 local terms energy: -262.549478 where: bonds (distance) C4'-P energy: -52.692 bonds (distance) P-C4' energy: -54.431 flat angles C4'-P-C4' energy: -60.456 flat angles P-C4'-P energy: -36.413 tors. eta vs tors. theta energy: -58.558 Dist. restrs. and SS energy: -133.200 (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: 393 Temperature: 1.150000 Total energy: -846.000735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.000735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.800735 (E_RNA) where: Base-Base interactions energy: -478.733 where: short stacking energy: -193.101 Base-Backbone interact. energy: 1.333 local terms energy: -235.400520 where: bonds (distance) C4'-P energy: -46.700 bonds (distance) P-C4' energy: -40.860 flat angles C4'-P-C4' energy: -54.259 flat angles P-C4'-P energy: -42.493 tors. eta vs tors. theta energy: -51.089 Dist. restrs. and SS energy: -133.200 (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: 393 Temperature: 1.200000 Total energy: -831.387026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.387026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.587026 (E_RNA) where: Base-Base interactions energy: -473.269 where: short stacking energy: -204.695 Base-Backbone interact. energy: 0.590 local terms energy: -221.908124 where: bonds (distance) C4'-P energy: -54.033 bonds (distance) P-C4' energy: -58.057 flat angles C4'-P-C4' energy: -40.206 flat angles P-C4'-P energy: -13.862 tors. eta vs tors. theta energy: -55.750 Dist. restrs. and SS energy: -136.800 (S_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: 393 Temperature: 1.250000 Total energy: -777.892533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.892533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.692533 (E_RNA) where: Base-Base interactions energy: -434.094 where: short stacking energy: -184.599 Base-Backbone interact. energy: -2.029 local terms energy: -208.569415 where: bonds (distance) C4'-P energy: -43.930 bonds (distance) P-C4' energy: -46.847 flat angles C4'-P-C4' energy: -44.531 flat angles P-C4'-P energy: -29.509 tors. eta vs tors. theta energy: -43.751 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -752.918575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.918575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.918575 (E_RNA) where: Base-Base interactions energy: -399.411 where: short stacking energy: -173.839 Base-Backbone interact. energy: -0.209 local terms energy: -218.299348 where: bonds (distance) C4'-P energy: -53.644 bonds (distance) P-C4' energy: -36.695 flat angles C4'-P-C4' energy: -44.979 flat angles P-C4'-P energy: -30.816 tors. eta vs tors. theta energy: -52.165 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: 10, replica: 5 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -753.072904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.072904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.672904 (E_RNA) where: Base-Base interactions energy: -400.191 where: short stacking energy: -176.332 Base-Backbone interact. energy: 1.272 local terms energy: -222.753928 where: bonds (distance) C4'-P energy: -42.100 bonds (distance) P-C4' energy: -48.571 flat angles C4'-P-C4' energy: -53.343 flat angles P-C4'-P energy: -31.617 tors. eta vs tors. theta energy: -47.123 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -1089.702766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.702766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.902766 (E_RNA) where: Base-Base interactions energy: -656.532 where: short stacking energy: -266.238 Base-Backbone interact. energy: -3.558 local terms energy: -292.813157 where: bonds (distance) C4'-P energy: -53.901 bonds (distance) P-C4' energy: -60.227 flat angles C4'-P-C4' energy: -63.750 flat angles P-C4'-P energy: -39.091 tors. eta vs tors. theta energy: -75.844 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: 2, replica: 1 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -1050.597830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.597830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.597830 (E_RNA) where: Base-Base interactions energy: -636.981 where: short stacking energy: -261.961 Base-Backbone interact. energy: -0.163 local terms energy: -278.453541 where: bonds (distance) C4'-P energy: -53.060 bonds (distance) P-C4' energy: -58.488 flat angles C4'-P-C4' energy: -55.470 flat angles P-C4'-P energy: -36.727 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: 3, replica: 7 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -1015.450429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.450429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.650429 (E_RNA) where: Base-Base interactions energy: -586.413 where: short stacking energy: -267.792 Base-Backbone interact. energy: -1.881 local terms energy: -290.356006 where: bonds (distance) C4'-P energy: -50.689 bonds (distance) P-C4' energy: -56.065 flat angles C4'-P-C4' energy: -60.443 flat angles P-C4'-P energy: -41.017 tors. eta vs tors. theta energy: -82.142 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: 4, replica: 8 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -939.280790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.280790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.480790 (E_RNA) where: Base-Base interactions energy: -545.738 where: short stacking energy: -222.643 Base-Backbone interact. energy: 1.301 local terms energy: -258.044556 where: bonds (distance) C4'-P energy: -48.083 bonds (distance) P-C4' energy: -50.434 flat angles C4'-P-C4' energy: -57.633 flat angles P-C4'-P energy: -39.989 tors. eta vs tors. theta energy: -61.906 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -854.266910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.266910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.466910 (E_RNA) where: Base-Base interactions energy: -468.500 where: short stacking energy: -208.302 Base-Backbone interact. energy: -0.311 local terms energy: -257.656450 where: bonds (distance) C4'-P energy: -45.993 bonds (distance) P-C4' energy: -57.387 flat angles C4'-P-C4' energy: -57.968 flat angles P-C4'-P energy: -36.756 tors. eta vs tors. theta energy: -59.552 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: 394 Temperature: 1.150000 Total energy: -862.979480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.979480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.979480 (E_RNA) where: Base-Base interactions energy: -494.243 where: short stacking energy: -195.931 Base-Backbone interact. energy: -2.979 local terms energy: -230.756899 where: bonds (distance) C4'-P energy: -44.654 bonds (distance) P-C4' energy: -50.767 flat angles C4'-P-C4' energy: -56.219 flat angles P-C4'-P energy: -29.105 tors. eta vs tors. theta energy: -50.013 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: 7, replica: 3 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -801.616464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.616464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.416464 (E_RNA) where: Base-Base interactions energy: -428.141 where: short stacking energy: -184.712 Base-Backbone interact. energy: -1.442 local terms energy: -238.833009 where: bonds (distance) C4'-P energy: -50.521 bonds (distance) P-C4' energy: -52.212 flat angles C4'-P-C4' energy: -56.908 flat angles P-C4'-P energy: -35.995 tors. eta vs tors. theta energy: -43.196 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: 10 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -792.296377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.296377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.096377 (E_RNA) where: Base-Base interactions energy: -428.314 where: short stacking energy: -195.860 Base-Backbone interact. energy: 1.070 local terms energy: -231.852892 where: bonds (distance) C4'-P energy: -40.679 bonds (distance) P-C4' energy: -52.325 flat angles C4'-P-C4' energy: -46.596 flat angles P-C4'-P energy: -38.709 tors. eta vs tors. theta energy: -53.544 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: 9, replica: 2 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -803.986074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.986074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.786074 (E_RNA) where: Base-Base interactions energy: -433.040 where: short stacking energy: -191.435 Base-Backbone interact. energy: -0.064 local terms energy: -237.681867 where: bonds (distance) C4'-P energy: -46.120 bonds (distance) P-C4' energy: -47.153 flat angles C4'-P-C4' energy: -51.649 flat angles P-C4'-P energy: -37.345 tors. eta vs tors. theta energy: -55.415 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: 10, replica: 5 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -742.736297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.736297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.136297 (E_RNA) where: Base-Base interactions energy: -395.901 where: short stacking energy: -167.639 Base-Backbone interact. energy: -0.299 local terms energy: -216.936507 where: bonds (distance) C4'-P energy: -31.133 bonds (distance) P-C4' energy: -55.244 flat angles C4'-P-C4' energy: -49.009 flat angles P-C4'-P energy: -34.168 tors. eta vs tors. theta energy: -47.383 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: 1, replica: 4 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -1092.806421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.806421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.006421 (E_RNA) where: Base-Base interactions energy: -659.634 where: short stacking energy: -269.589 Base-Backbone interact. energy: -2.549 local terms energy: -293.823469 where: bonds (distance) C4'-P energy: -57.338 bonds (distance) P-C4' energy: -51.905 flat angles C4'-P-C4' energy: -63.499 flat angles P-C4'-P energy: -44.075 tors. eta vs tors. theta energy: -77.007 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: 1 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -1048.465101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.465101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.265101 (E_RNA) where: Base-Base interactions energy: -626.515 where: short stacking energy: -266.233 Base-Backbone interact. energy: -0.713 local terms energy: -288.037199 where: bonds (distance) C4'-P energy: -58.566 bonds (distance) P-C4' energy: -46.720 flat angles C4'-P-C4' energy: -66.434 flat angles P-C4'-P energy: -39.823 tors. eta vs tors. theta energy: -76.494 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: 395 Temperature: 1.000000 Total energy: -1026.946100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.946100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.746100 (E_RNA) where: Base-Base interactions energy: -595.226 where: short stacking energy: -261.793 Base-Backbone interact. energy: -0.801 local terms energy: -297.718816 where: bonds (distance) C4'-P energy: -55.129 bonds (distance) P-C4' energy: -48.845 flat angles C4'-P-C4' energy: -65.164 flat angles P-C4'-P energy: -42.266 tors. eta vs tors. theta energy: -86.315 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: 4, replica: 9 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -880.002939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.002939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.402939 (E_RNA) where: Base-Base interactions energy: -486.021 where: short stacking energy: -214.968 Base-Backbone interact. energy: -1.118 local terms energy: -263.264193 where: bonds (distance) C4'-P energy: -51.138 bonds (distance) P-C4' energy: -57.111 flat angles C4'-P-C4' energy: -55.728 flat angles P-C4'-P energy: -32.862 tors. eta vs tors. theta energy: -66.425 Dist. restrs. and SS energy: -129.600 (S_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: 395 Temperature: 1.100000 Total energy: -907.025081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.025081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.825081 (E_RNA) where: Base-Base interactions energy: -523.612 where: short stacking energy: -210.320 Base-Backbone interact. energy: -2.522 local terms energy: -247.690455 where: bonds (distance) C4'-P energy: -47.627 bonds (distance) P-C4' energy: -49.827 flat angles C4'-P-C4' energy: -52.010 flat angles P-C4'-P energy: -43.091 tors. eta vs tors. theta energy: -55.136 Dist. restrs. and SS energy: -133.200 (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: 395 Temperature: 1.150000 Total energy: -852.680684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.680684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.680684 (E_RNA) where: Base-Base interactions energy: -488.445 where: short stacking energy: -202.699 Base-Backbone interact. energy: -1.188 local terms energy: -228.048263 where: bonds (distance) C4'-P energy: -49.062 bonds (distance) P-C4' energy: -42.279 flat angles C4'-P-C4' energy: -49.548 flat angles P-C4'-P energy: -32.693 tors. eta vs tors. theta energy: -54.466 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: 7, replica: 6 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -845.647454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.647454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.447454 (E_RNA) where: Base-Base interactions energy: -495.672 where: short stacking energy: -214.819 Base-Backbone interact. energy: -0.931 local terms energy: -215.844763 where: bonds (distance) C4'-P energy: -22.950 bonds (distance) P-C4' energy: -47.868 flat angles C4'-P-C4' energy: -50.252 flat angles P-C4'-P energy: -36.480 tors. eta vs tors. theta energy: -58.296 Dist. restrs. and SS energy: -133.200 (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: 395 Temperature: 1.250000 Total energy: -830.073100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.073100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.273100 (E_RNA) where: Base-Base interactions energy: -454.074 where: short stacking energy: -202.045 Base-Backbone interact. energy: -1.399 local terms energy: -237.800373 where: bonds (distance) C4'-P energy: -52.157 bonds (distance) P-C4' energy: -52.265 flat angles C4'-P-C4' energy: -50.592 flat angles P-C4'-P energy: -26.425 tors. eta vs tors. theta energy: -56.361 Dist. restrs. and SS energy: -136.800 (S_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: 395 Temperature: 1.300000 Total energy: -769.150606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.150606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.150606 (E_RNA) where: Base-Base interactions energy: -410.120 where: short stacking energy: -190.990 Base-Backbone interact. energy: 0.063 local terms energy: -224.093177 where: bonds (distance) C4'-P energy: -41.970 bonds (distance) P-C4' energy: -49.618 flat angles C4'-P-C4' energy: -50.474 flat angles P-C4'-P energy: -30.700 tors. eta vs tors. theta energy: -51.331 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: 5 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -755.900872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.900872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.700872 (E_RNA) where: Base-Base interactions energy: -413.057 where: short stacking energy: -181.938 Base-Backbone interact. energy: -1.438 local terms energy: -208.205650 where: bonds (distance) C4'-P energy: -36.703 bonds (distance) P-C4' energy: -43.569 flat angles C4'-P-C4' energy: -39.329 flat angles P-C4'-P energy: -31.200 tors. eta vs tors. theta energy: -57.404 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: 1, replica: 4 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -1103.098725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.098725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.098725 (E_RNA) where: Base-Base interactions energy: -664.149 where: short stacking energy: -274.138 Base-Backbone interact. energy: -1.158 local terms energy: -302.791254 where: bonds (distance) C4'-P energy: -53.475 bonds (distance) P-C4' energy: -59.791 flat angles C4'-P-C4' energy: -64.018 flat angles P-C4'-P energy: -42.062 tors. eta vs tors. theta energy: -83.446 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: 2, replica: 1 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -1062.509172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.509172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.709172 (E_RNA) where: Base-Base interactions energy: -634.133 where: short stacking energy: -268.871 Base-Backbone interact. energy: -0.139 local terms energy: -291.437483 where: bonds (distance) C4'-P energy: -52.252 bonds (distance) P-C4' energy: -51.927 flat angles C4'-P-C4' energy: -66.314 flat angles P-C4'-P energy: -39.275 tors. eta vs tors. theta energy: -81.671 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: 3, replica: 7 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -997.192394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.192394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.192394 (E_RNA) where: Base-Base interactions energy: -576.777 where: short stacking energy: -256.572 Base-Backbone interact. energy: 2.229 local terms energy: -287.644727 where: bonds (distance) C4'-P energy: -50.864 bonds (distance) P-C4' energy: -59.206 flat angles C4'-P-C4' energy: -60.068 flat angles P-C4'-P energy: -40.038 tors. eta vs tors. theta energy: -77.469 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: 4, replica: 9 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -868.211448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.211448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.411448 (E_RNA) where: Base-Base interactions energy: -469.918 where: short stacking energy: -198.141 Base-Backbone interact. energy: 1.140 local terms energy: -262.633373 where: bonds (distance) C4'-P energy: -54.239 bonds (distance) P-C4' energy: -53.541 flat angles C4'-P-C4' energy: -52.178 flat angles P-C4'-P energy: -43.070 tors. eta vs tors. theta energy: -59.606 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: 5, replica: 8 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -913.563075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.563075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.363075 (E_RNA) where: Base-Base interactions energy: -528.362 where: short stacking energy: -224.291 Base-Backbone interact. energy: -1.014 local terms energy: -250.987647 where: bonds (distance) C4'-P energy: -46.337 bonds (distance) P-C4' energy: -46.524 flat angles C4'-P-C4' energy: -54.876 flat angles P-C4'-P energy: -36.205 tors. eta vs tors. theta energy: -67.047 Dist. restrs. and SS energy: -133.200 (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: 396 Temperature: 1.150000 Total energy: -854.095395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.095395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.095395 (E_RNA) where: Base-Base interactions energy: -459.157 where: short stacking energy: -202.797 Base-Backbone interact. energy: -1.378 local terms energy: -258.560399 where: bonds (distance) C4'-P energy: -57.202 bonds (distance) P-C4' energy: -53.996 flat angles C4'-P-C4' energy: -56.237 flat angles P-C4'-P energy: -30.698 tors. eta vs tors. theta energy: -60.428 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: 396 Temperature: 1.200000 Total energy: -828.924681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.924681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.124681 (E_RNA) where: Base-Base interactions energy: -465.408 where: short stacking energy: -199.527 Base-Backbone interact. energy: -0.702 local terms energy: -226.014583 where: bonds (distance) C4'-P energy: -46.278 bonds (distance) P-C4' energy: -48.477 flat angles C4'-P-C4' energy: -50.601 flat angles P-C4'-P energy: -28.288 tors. eta vs tors. theta energy: -52.371 Dist. restrs. and SS energy: -136.800 (S_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: 396 Temperature: 1.250000 Total energy: -808.083687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.083687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.883687 (E_RNA) where: Base-Base interactions energy: -445.134 where: short stacking energy: -191.459 Base-Backbone interact. energy: -0.703 local terms energy: -229.046859 where: bonds (distance) C4'-P energy: -37.618 bonds (distance) P-C4' energy: -41.110 flat angles C4'-P-C4' energy: -57.378 flat angles P-C4'-P energy: -40.020 tors. eta vs tors. theta energy: -52.921 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -769.370244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.370244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.570244 (E_RNA) where: Base-Base interactions energy: -421.792 where: short stacking energy: -172.435 Base-Backbone interact. energy: -1.072 local terms energy: -218.706585 where: bonds (distance) C4'-P energy: -45.404 bonds (distance) P-C4' energy: -60.185 flat angles C4'-P-C4' energy: -44.702 flat angles P-C4'-P energy: -33.056 tors. eta vs tors. theta energy: -35.360 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: 10, replica: 10 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -764.660188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.660188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.660188 (E_RNA) where: Base-Base interactions energy: -417.251 where: short stacking energy: -166.434 Base-Backbone interact. energy: -0.197 local terms energy: -212.211632 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -44.903 flat angles C4'-P-C4' energy: -54.112 flat angles P-C4'-P energy: -32.218 tors. eta vs tors. theta energy: -53.960 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -1091.002038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.002038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.002038 (E_RNA) where: Base-Base interactions energy: -658.583 where: short stacking energy: -271.106 Base-Backbone interact. energy: 1.063 local terms energy: -298.482081 where: bonds (distance) C4'-P energy: -52.547 bonds (distance) P-C4' energy: -67.912 flat angles C4'-P-C4' energy: -67.026 flat angles P-C4'-P energy: -33.134 tors. eta vs tors. theta energy: -77.863 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: 2, replica: 7 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -1025.901681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.901681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.901681 (E_RNA) where: Base-Base interactions energy: -608.558 where: short stacking energy: -251.262 Base-Backbone interact. energy: -1.878 local terms energy: -280.465022 where: bonds (distance) C4'-P energy: -42.034 bonds (distance) P-C4' energy: -63.374 flat angles C4'-P-C4' energy: -57.011 flat angles P-C4'-P energy: -49.030 tors. eta vs tors. theta energy: -69.016 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: 3, replica: 1 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -1054.526636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.526636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.526636 (E_RNA) where: Base-Base interactions energy: -631.525 where: short stacking energy: -275.731 Base-Backbone interact. energy: 0.360 local terms energy: -288.361090 where: bonds (distance) C4'-P energy: -45.886 bonds (distance) P-C4' energy: -51.512 flat angles C4'-P-C4' energy: -63.537 flat angles P-C4'-P energy: -44.611 tors. eta vs tors. theta energy: -82.814 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: 4, replica: 8 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -923.003234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.003234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.003234 (E_RNA) where: Base-Base interactions energy: -525.937 where: short stacking energy: -237.083 Base-Backbone interact. energy: 1.334 local terms energy: -263.400740 where: bonds (distance) C4'-P energy: -48.302 bonds (distance) P-C4' energy: -57.793 flat angles C4'-P-C4' energy: -60.061 flat angles P-C4'-P energy: -35.605 tors. eta vs tors. theta energy: -61.638 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: 5, replica: 9 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -863.217318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.217318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.217318 (E_RNA) where: Base-Base interactions energy: -471.571 where: short stacking energy: -195.477 Base-Backbone interact. energy: -0.132 local terms energy: -256.513960 where: bonds (distance) C4'-P energy: -55.873 bonds (distance) P-C4' energy: -53.890 flat angles C4'-P-C4' energy: -56.287 flat angles P-C4'-P energy: -37.808 tors. eta vs tors. theta energy: -52.656 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: 3 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -852.966109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.966109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.166109 (E_RNA) where: Base-Base interactions energy: -469.616 where: short stacking energy: -218.105 Base-Backbone interact. energy: 0.651 local terms energy: -247.200470 where: bonds (distance) C4'-P energy: -47.750 bonds (distance) P-C4' energy: -44.424 flat angles C4'-P-C4' energy: -56.740 flat angles P-C4'-P energy: -34.078 tors. eta vs tors. theta energy: -64.209 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: 7, replica: 6 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -847.596793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.596793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.596793 (E_RNA) where: Base-Base interactions energy: -468.101 where: short stacking energy: -185.693 Base-Backbone interact. energy: 1.680 local terms energy: -255.175610 where: bonds (distance) C4'-P energy: -59.411 bonds (distance) P-C4' energy: -55.928 flat angles C4'-P-C4' energy: -60.227 flat angles P-C4'-P energy: -37.575 tors. eta vs tors. theta energy: -42.035 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: 5 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -796.022366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.022366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.822366 (E_RNA) where: Base-Base interactions energy: -446.559 where: short stacking energy: -195.621 Base-Backbone interact. energy: -0.513 local terms energy: -215.749855 where: bonds (distance) C4'-P energy: -50.846 bonds (distance) P-C4' energy: -42.873 flat angles C4'-P-C4' energy: -47.509 flat angles P-C4'-P energy: -28.286 tors. eta vs tors. theta energy: -46.236 Dist. restrs. and SS energy: -133.200 (S_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: 397 Temperature: 1.300000 Total energy: -790.014025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.014025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.214025 (E_RNA) where: Base-Base interactions energy: -429.578 where: short stacking energy: -188.817 Base-Backbone interact. energy: 0.432 local terms energy: -233.068526 where: bonds (distance) C4'-P energy: -49.175 bonds (distance) P-C4' energy: -52.674 flat angles C4'-P-C4' energy: -46.372 flat angles P-C4'-P energy: -28.364 tors. eta vs tors. theta energy: -56.483 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: 397 Temperature: 1.350000 Total energy: -775.042860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.042860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.642860 (E_RNA) where: Base-Base interactions energy: -423.959 where: short stacking energy: -181.113 Base-Backbone interact. energy: 0.152 local terms energy: -219.836311 where: bonds (distance) C4'-P energy: -47.196 bonds (distance) P-C4' energy: -39.819 flat angles C4'-P-C4' energy: -57.279 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -53.760 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -1082.606042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.606042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.606042 (E_RNA) where: Base-Base interactions energy: -661.432 where: short stacking energy: -255.225 Base-Backbone interact. energy: 3.207 local terms energy: -289.381627 where: bonds (distance) C4'-P energy: -54.343 bonds (distance) P-C4' energy: -54.415 flat angles C4'-P-C4' energy: -62.011 flat angles P-C4'-P energy: -42.726 tors. eta vs tors. theta energy: -75.887 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: 2, replica: 7 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -1020.723610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.723610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.923610 (E_RNA) where: Base-Base interactions energy: -590.616 where: short stacking energy: -260.526 Base-Backbone interact. energy: -0.463 local terms energy: -292.844158 where: bonds (distance) C4'-P energy: -58.669 bonds (distance) P-C4' energy: -51.786 flat angles C4'-P-C4' energy: -61.001 flat angles P-C4'-P energy: -39.138 tors. eta vs tors. theta energy: -82.250 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: 1 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -1035.354165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.354165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.554165 (E_RNA) where: Base-Base interactions energy: -621.756 where: short stacking energy: -242.080 Base-Backbone interact. energy: -0.691 local terms energy: -276.107781 where: bonds (distance) C4'-P energy: -48.719 bonds (distance) P-C4' energy: -66.139 flat angles C4'-P-C4' energy: -57.835 flat angles P-C4'-P energy: -36.946 tors. eta vs tors. theta energy: -66.468 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: 4, replica: 8 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -919.411086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.411086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.611086 (E_RNA) where: Base-Base interactions energy: -519.429 where: short stacking energy: -215.962 Base-Backbone interact. energy: -0.082 local terms energy: -263.100219 where: bonds (distance) C4'-P energy: -49.686 bonds (distance) P-C4' energy: -47.082 flat angles C4'-P-C4' energy: -62.836 flat angles P-C4'-P energy: -39.497 tors. eta vs tors. theta energy: -63.999 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: 5, replica: 3 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -880.442198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.442198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.642198 (E_RNA) where: Base-Base interactions energy: -483.984 where: short stacking energy: -222.210 Base-Backbone interact. energy: -0.484 local terms energy: -259.174122 where: bonds (distance) C4'-P energy: -55.162 bonds (distance) P-C4' energy: -56.470 flat angles C4'-P-C4' energy: -55.284 flat angles P-C4'-P energy: -29.499 tors. eta vs tors. theta energy: -62.759 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -794.489448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.489448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.089448 (E_RNA) where: Base-Base interactions energy: -422.500 where: short stacking energy: -175.580 Base-Backbone interact. energy: 0.213 local terms energy: -240.802389 where: bonds (distance) C4'-P energy: -50.414 bonds (distance) P-C4' energy: -55.527 flat angles C4'-P-C4' energy: -49.110 flat angles P-C4'-P energy: -38.167 tors. eta vs tors. theta energy: -47.584 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: 7, replica: 6 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -845.415445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.415445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.415445 (E_RNA) where: Base-Base interactions energy: -478.995 where: short stacking energy: -200.554 Base-Backbone interact. energy: -1.245 local terms energy: -230.176204 where: bonds (distance) C4'-P energy: -50.508 bonds (distance) P-C4' energy: -45.080 flat angles C4'-P-C4' energy: -47.812 flat angles P-C4'-P energy: -40.696 tors. eta vs tors. theta energy: -46.080 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -802.286835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.286835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.086835 (E_RNA) where: Base-Base interactions energy: -437.168 where: short stacking energy: -192.088 Base-Backbone interact. energy: -0.315 local terms energy: -231.604273 where: bonds (distance) C4'-P energy: -49.759 bonds (distance) P-C4' energy: -52.286 flat angles C4'-P-C4' energy: -38.751 flat angles P-C4'-P energy: -32.042 tors. eta vs tors. theta energy: -58.767 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: 9, replica: 2 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -772.134132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.134132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.734132 (E_RNA) where: Base-Base interactions energy: -415.185 where: short stacking energy: -179.322 Base-Backbone interact. energy: -1.637 local terms energy: -223.912181 where: bonds (distance) C4'-P energy: -51.463 bonds (distance) P-C4' energy: -49.001 flat angles C4'-P-C4' energy: -52.290 flat angles P-C4'-P energy: -18.864 tors. eta vs tors. theta energy: -52.294 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -768.600754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.600754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.600754 (E_RNA) where: Base-Base interactions energy: -411.074 where: short stacking energy: -183.235 Base-Backbone interact. energy: 0.262 local terms energy: -222.788438 where: bonds (distance) C4'-P energy: -46.695 bonds (distance) P-C4' energy: -46.093 flat angles C4'-P-C4' energy: -53.101 flat angles P-C4'-P energy: -32.604 tors. eta vs tors. theta energy: -44.296 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: 1, replica: 4 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -1081.893422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.893422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.893423 (E_RNA) where: Base-Base interactions energy: -662.223 where: short stacking energy: -263.740 Base-Backbone interact. energy: -1.512 local terms energy: -283.157768 where: bonds (distance) C4'-P energy: -56.383 bonds (distance) P-C4' energy: -45.970 flat angles C4'-P-C4' energy: -61.307 flat angles P-C4'-P energy: -44.486 tors. eta vs tors. theta energy: -75.013 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: 2, replica: 7 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -1016.598877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.598877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.598877 (E_RNA) where: Base-Base interactions energy: -592.364 where: short stacking energy: -254.420 Base-Backbone interact. energy: -0.716 local terms energy: -288.519125 where: bonds (distance) C4'-P energy: -54.286 bonds (distance) P-C4' energy: -49.142 flat angles C4'-P-C4' energy: -66.317 flat angles P-C4'-P energy: -38.687 tors. eta vs tors. theta energy: -80.088 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -1041.520381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.520381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.520381 (E_RNA) where: Base-Base interactions energy: -625.783 where: short stacking energy: -250.390 Base-Backbone interact. energy: -0.589 local terms energy: -280.149147 where: bonds (distance) C4'-P energy: -47.364 bonds (distance) P-C4' energy: -52.898 flat angles C4'-P-C4' energy: -58.631 flat angles P-C4'-P energy: -41.756 tors. eta vs tors. theta energy: -79.501 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -922.281049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.281049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.481049 (E_RNA) where: Base-Base interactions energy: -532.233 where: short stacking energy: -217.230 Base-Backbone interact. energy: 1.661 local terms energy: -254.908840 where: bonds (distance) C4'-P energy: -57.252 bonds (distance) P-C4' energy: -50.718 flat angles C4'-P-C4' energy: -53.201 flat angles P-C4'-P energy: -36.653 tors. eta vs tors. theta energy: -57.086 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: 5, replica: 3 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -849.613475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.613475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.613475 (E_RNA) where: Base-Base interactions energy: -458.618 where: short stacking energy: -204.535 Base-Backbone interact. energy: 1.376 local terms energy: -257.371576 where: bonds (distance) C4'-P energy: -53.537 bonds (distance) P-C4' energy: -52.963 flat angles C4'-P-C4' energy: -52.339 flat angles P-C4'-P energy: -35.294 tors. eta vs tors. theta energy: -63.240 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: 6, replica: 6 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -860.390521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.390521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.990521 (E_RNA) where: Base-Base interactions energy: -484.030 where: short stacking energy: -213.212 Base-Backbone interact. energy: -1.242 local terms energy: -243.717878 where: bonds (distance) C4'-P energy: -51.009 bonds (distance) P-C4' energy: -47.644 flat angles C4'-P-C4' energy: -46.863 flat angles P-C4'-P energy: -34.762 tors. eta vs tors. theta energy: -63.440 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: 7, replica: 9 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -812.016688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.016688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.816688 (E_RNA) where: Base-Base interactions energy: -453.783 where: short stacking energy: -201.994 Base-Backbone interact. energy: 1.310 local terms energy: -226.342945 where: bonds (distance) C4'-P energy: -56.245 bonds (distance) P-C4' energy: -36.276 flat angles C4'-P-C4' energy: -51.454 flat angles P-C4'-P energy: -29.931 tors. eta vs tors. theta energy: -52.436 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: 8, replica: 2 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -793.522631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.522631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.522631 (E_RNA) where: Base-Base interactions energy: -423.699 where: short stacking energy: -186.561 Base-Backbone interact. energy: -2.137 local terms energy: -232.686128 where: bonds (distance) C4'-P energy: -50.914 bonds (distance) P-C4' energy: -54.995 flat angles C4'-P-C4' energy: -46.440 flat angles P-C4'-P energy: -29.179 tors. eta vs tors. theta energy: -51.158 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: 9, replica: 5 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -766.671781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.671781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.671781 (E_RNA) where: Base-Base interactions energy: -421.364 where: short stacking energy: -168.629 Base-Backbone interact. energy: 1.156 local terms energy: -211.464059 where: bonds (distance) C4'-P energy: -37.215 bonds (distance) P-C4' energy: -53.972 flat angles C4'-P-C4' energy: -54.848 flat angles P-C4'-P energy: -23.503 tors. eta vs tors. theta energy: -41.926 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -759.054441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.054441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.054441 (E_RNA) where: Base-Base interactions energy: -388.195 where: short stacking energy: -166.308 Base-Backbone interact. energy: -2.022 local terms energy: -233.837124 where: bonds (distance) C4'-P energy: -51.666 bonds (distance) P-C4' energy: -46.335 flat angles C4'-P-C4' energy: -51.198 flat angles P-C4'-P energy: -40.815 tors. eta vs tors. theta energy: -43.823 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: 4 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -1089.101509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.101509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.101509 (E_RNA) where: Base-Base interactions energy: -666.692 where: short stacking energy: -263.802 Base-Backbone interact. energy: 0.877 local terms energy: -288.285948 where: bonds (distance) C4'-P energy: -53.942 bonds (distance) P-C4' energy: -56.132 flat angles C4'-P-C4' energy: -61.153 flat angles P-C4'-P energy: -40.878 tors. eta vs tors. theta energy: -76.180 Dist. restrs. and SS energy: -135.000 (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: 400 Temperature: 0.950000 Total energy: -1015.312721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.312721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.512721 (E_RNA) where: Base-Base interactions energy: -598.570 where: short stacking energy: -252.634 Base-Backbone interact. energy: -0.549 local terms energy: -279.393311 where: bonds (distance) C4'-P energy: -49.616 bonds (distance) P-C4' energy: -54.072 flat angles C4'-P-C4' energy: -57.118 flat angles P-C4'-P energy: -39.877 tors. eta vs tors. theta energy: -78.710 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -1049.945717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.945717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.145717 (E_RNA) where: Base-Base interactions energy: -636.539 where: short stacking energy: -254.092 Base-Backbone interact. energy: -1.726 local terms energy: -274.879989 where: bonds (distance) C4'-P energy: -52.085 bonds (distance) P-C4' energy: -53.704 flat angles C4'-P-C4' energy: -60.097 flat angles P-C4'-P energy: -29.033 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: 400 Temperature: 1.050000 Total energy: -907.828209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.828209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.828209 (E_RNA) where: Base-Base interactions energy: -540.993 where: short stacking energy: -228.126 Base-Backbone interact. energy: 0.800 local terms energy: -232.634964 where: bonds (distance) C4'-P energy: -45.086 bonds (distance) P-C4' energy: -48.514 flat angles C4'-P-C4' energy: -51.487 flat angles P-C4'-P energy: -28.984 tors. eta vs tors. theta energy: -58.564 Dist. restrs. and SS energy: -135.000 (S_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: 400 Temperature: 1.100000 Total energy: -901.081069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.081069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.081069 (E_RNA) where: Base-Base interactions energy: -498.529 where: short stacking energy: -211.758 Base-Backbone interact. energy: 1.957 local terms energy: -269.509113 where: bonds (distance) C4'-P energy: -46.761 bonds (distance) P-C4' energy: -52.733 flat angles C4'-P-C4' energy: -62.515 flat angles P-C4'-P energy: -43.435 tors. eta vs tors. theta energy: -64.066 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: 3 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -840.977039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.977039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.177039 (E_RNA) where: Base-Base interactions energy: -448.479 where: short stacking energy: -189.959 Base-Backbone interact. energy: -1.047 local terms energy: -254.650944 where: bonds (distance) C4'-P energy: -54.674 bonds (distance) P-C4' energy: -55.696 flat angles C4'-P-C4' energy: -56.591 flat angles P-C4'-P energy: -30.703 tors. eta vs tors. theta energy: -56.987 Dist. restrs. and SS energy: -136.800 (S_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: 400 Temperature: 1.200000 Total energy: -784.272077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.272077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.872077 (E_RNA) where: Base-Base interactions energy: -428.466 where: short stacking energy: -190.243 Base-Backbone interact. energy: -1.536 local terms energy: -222.869333 where: bonds (distance) C4'-P energy: -42.626 bonds (distance) P-C4' energy: -47.054 flat angles C4'-P-C4' energy: -55.984 flat angles P-C4'-P energy: -37.876 tors. eta vs tors. theta energy: -39.329 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: 9 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -790.005564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.005564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.005564 (E_RNA) where: Base-Base interactions energy: -436.692 where: short stacking energy: -192.618 Base-Backbone interact. energy: -0.462 local terms energy: -217.851728 where: bonds (distance) C4'-P energy: -46.628 bonds (distance) P-C4' energy: -39.330 flat angles C4'-P-C4' energy: -42.423 flat angles P-C4'-P energy: -35.924 tors. eta vs tors. theta energy: -53.546 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: 9, replica: 5 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -811.212598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.212598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.212598 (E_RNA) where: Base-Base interactions energy: -457.859 where: short stacking energy: -207.122 Base-Backbone interact. energy: -0.584 local terms energy: -217.769634 where: bonds (distance) C4'-P energy: -46.160 bonds (distance) P-C4' energy: -30.783 flat angles C4'-P-C4' energy: -54.049 flat angles P-C4'-P energy: -30.015 tors. eta vs tors. theta energy: -56.763 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: 10, replica: 10 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -740.294050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.294050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.094050 (E_RNA) where: Base-Base interactions energy: -400.582 where: short stacking energy: -164.885 Base-Backbone interact. energy: 0.714 local terms energy: -207.226418 where: bonds (distance) C4'-P energy: -45.500 bonds (distance) P-C4' energy: -42.629 flat angles C4'-P-C4' energy: -45.811 flat angles P-C4'-P energy: -28.663 tors. eta vs tors. theta energy: -44.624 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: 1, replica: 4 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -1076.428889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.428889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.428889 (E_RNA) where: Base-Base interactions energy: -652.080 where: short stacking energy: -263.472 Base-Backbone interact. energy: 0.297 local terms energy: -289.645804 where: bonds (distance) C4'-P energy: -51.246 bonds (distance) P-C4' energy: -58.846 flat angles C4'-P-C4' energy: -61.448 flat angles P-C4'-P energy: -36.057 tors. eta vs tors. theta energy: -82.048 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -1062.400315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.400315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.600315 (E_RNA) where: Base-Base interactions energy: -622.673 where: short stacking energy: -245.766 Base-Backbone interact. energy: -1.583 local terms energy: -301.343698 where: bonds (distance) C4'-P energy: -54.144 bonds (distance) P-C4' energy: -59.342 flat angles C4'-P-C4' energy: -64.942 flat angles P-C4'-P energy: -44.250 tors. eta vs tors. theta energy: -78.665 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: 3, replica: 7 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -994.264892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.264892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.264892 (E_RNA) where: Base-Base interactions energy: -584.067 where: short stacking energy: -245.749 Base-Backbone interact. energy: -1.835 local terms energy: -273.362412 where: bonds (distance) C4'-P energy: -52.293 bonds (distance) P-C4' energy: -47.440 flat angles C4'-P-C4' energy: -66.169 flat angles P-C4'-P energy: -37.413 tors. eta vs tors. theta energy: -70.047 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -931.824713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.824713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.824713 (E_RNA) where: Base-Base interactions energy: -522.562 where: short stacking energy: -215.806 Base-Backbone interact. energy: 0.552 local terms energy: -274.814244 where: bonds (distance) C4'-P energy: -43.991 bonds (distance) P-C4' energy: -62.416 flat angles C4'-P-C4' energy: -60.141 flat angles P-C4'-P energy: -45.906 tors. eta vs tors. theta energy: -62.360 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: 5, replica: 6 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -888.035398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.035398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.235398 (E_RNA) where: Base-Base interactions energy: -489.802 where: short stacking energy: -206.526 Base-Backbone interact. energy: -0.159 local terms energy: -261.274230 where: bonds (distance) C4'-P energy: -60.011 bonds (distance) P-C4' energy: -43.807 flat angles C4'-P-C4' energy: -54.397 flat angles P-C4'-P energy: -40.049 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: 2 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -828.866390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.866390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.866390 (E_RNA) where: Base-Base interactions energy: -432.220 where: short stacking energy: -191.974 Base-Backbone interact. energy: 0.191 local terms energy: -261.837567 where: bonds (distance) C4'-P energy: -58.624 bonds (distance) P-C4' energy: -60.315 flat angles C4'-P-C4' energy: -53.193 flat angles P-C4'-P energy: -35.572 tors. eta vs tors. theta energy: -54.134 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: 7, replica: 3 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -839.650107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.650107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.250107 (E_RNA) where: Base-Base interactions energy: -446.146 where: short stacking energy: -208.148 Base-Backbone interact. energy: -0.895 local terms energy: -261.208803 where: bonds (distance) C4'-P energy: -55.296 bonds (distance) P-C4' energy: -58.350 flat angles C4'-P-C4' energy: -57.725 flat angles P-C4'-P energy: -33.545 tors. eta vs tors. theta energy: -56.293 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: 8, replica: 5 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -792.254288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.254288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.054288 (E_RNA) where: Base-Base interactions energy: -433.826 where: short stacking energy: -180.011 Base-Backbone interact. energy: -0.103 local terms energy: -225.125098 where: bonds (distance) C4'-P energy: -46.424 bonds (distance) P-C4' energy: -35.363 flat angles C4'-P-C4' energy: -58.234 flat angles P-C4'-P energy: -32.490 tors. eta vs tors. theta energy: -52.615 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: 9, replica: 9 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -774.063165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.063165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.063165 (E_RNA) where: Base-Base interactions energy: -421.590 where: short stacking energy: -186.944 Base-Backbone interact. energy: -0.856 local terms energy: -216.617479 where: bonds (distance) C4'-P energy: -42.590 bonds (distance) P-C4' energy: -44.599 flat angles C4'-P-C4' energy: -50.696 flat angles P-C4'-P energy: -28.985 tors. eta vs tors. theta energy: -49.747 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -754.645012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.645012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.045012 (E_RNA) where: Base-Base interactions energy: -411.224 where: short stacking energy: -169.085 Base-Backbone interact. energy: 3.204 local terms energy: -217.024184 where: bonds (distance) C4'-P energy: -50.807 bonds (distance) P-C4' energy: -47.911 flat angles C4'-P-C4' energy: -49.433 flat angles P-C4'-P energy: -24.448 tors. eta vs tors. theta energy: -44.425 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -1072.824835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.824835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.624835 (E_RNA) where: Base-Base interactions energy: -641.633 where: short stacking energy: -258.654 Base-Backbone interact. energy: -1.004 local terms energy: -296.987066 where: bonds (distance) C4'-P energy: -56.281 bonds (distance) P-C4' energy: -52.614 flat angles C4'-P-C4' energy: -65.181 flat angles P-C4'-P energy: -44.842 tors. eta vs tors. theta energy: -78.069 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: 2, replica: 4 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -1052.696468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.696468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.896468 (E_RNA) where: Base-Base interactions energy: -635.184 where: short stacking energy: -237.449 Base-Backbone interact. energy: 2.530 local terms energy: -283.242981 where: bonds (distance) C4'-P energy: -53.293 bonds (distance) P-C4' energy: -50.453 flat angles C4'-P-C4' energy: -59.596 flat angles P-C4'-P energy: -45.404 tors. eta vs tors. theta energy: -74.497 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: 3, replica: 7 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -993.594118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.594118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.594118 (E_RNA) where: Base-Base interactions energy: -577.557 where: short stacking energy: -258.165 Base-Backbone interact. energy: 0.181 local terms energy: -281.218144 where: bonds (distance) C4'-P energy: -63.075 bonds (distance) P-C4' energy: -49.878 flat angles C4'-P-C4' energy: -53.956 flat angles P-C4'-P energy: -38.084 tors. eta vs tors. theta energy: -76.224 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -957.157286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.157286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.957286 (E_RNA) where: Base-Base interactions energy: -551.111 where: short stacking energy: -242.017 Base-Backbone interact. energy: -0.367 local terms energy: -272.479512 where: bonds (distance) C4'-P energy: -55.617 bonds (distance) P-C4' energy: -45.253 flat angles C4'-P-C4' energy: -54.900 flat angles P-C4'-P energy: -43.975 tors. eta vs tors. theta energy: -72.733 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: 5, replica: 6 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -887.973985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.973985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.773985 (E_RNA) where: Base-Base interactions energy: -483.916 where: short stacking energy: -221.104 Base-Backbone interact. energy: -1.623 local terms energy: -269.234781 where: bonds (distance) C4'-P energy: -56.840 bonds (distance) P-C4' energy: -47.009 flat angles C4'-P-C4' energy: -62.261 flat angles P-C4'-P energy: -37.236 tors. eta vs tors. theta energy: -65.888 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: 6, replica: 2 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -825.353186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.353186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.353186 (E_RNA) where: Base-Base interactions energy: -466.202 where: short stacking energy: -192.260 Base-Backbone interact. energy: 0.374 local terms energy: -224.525303 where: bonds (distance) C4'-P energy: -40.600 bonds (distance) P-C4' energy: -42.548 flat angles C4'-P-C4' energy: -52.019 flat angles P-C4'-P energy: -31.658 tors. eta vs tors. theta energy: -57.700 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: 7, replica: 3 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -820.936784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.936784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.936784 (E_RNA) where: Base-Base interactions energy: -456.598 where: short stacking energy: -210.925 Base-Backbone interact. energy: -1.221 local terms energy: -228.117101 where: bonds (distance) C4'-P energy: -32.745 bonds (distance) P-C4' energy: -48.201 flat angles C4'-P-C4' energy: -53.778 flat angles P-C4'-P energy: -37.158 tors. eta vs tors. theta energy: -56.236 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: 8, replica: 5 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -813.413965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.413965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.613965 (E_RNA) where: Base-Base interactions energy: -442.707 where: short stacking energy: -205.499 Base-Backbone interact. energy: 0.222 local terms energy: -234.128123 where: bonds (distance) C4'-P energy: -46.325 bonds (distance) P-C4' energy: -46.530 flat angles C4'-P-C4' energy: -56.427 flat angles P-C4'-P energy: -30.442 tors. eta vs tors. theta energy: -54.404 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: 9, replica: 10 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -765.269022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.269022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.269022 (E_RNA) where: Base-Base interactions energy: -404.416 where: short stacking energy: -187.690 Base-Backbone interact. energy: -1.267 local terms energy: -224.585720 where: bonds (distance) C4'-P energy: -30.519 bonds (distance) P-C4' energy: -50.875 flat angles C4'-P-C4' energy: -50.671 flat angles P-C4'-P energy: -32.862 tors. eta vs tors. theta energy: -59.659 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: 10, replica: 9 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -723.427134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.427134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.427134 (E_RNA) where: Base-Base interactions energy: -403.198 where: short stacking energy: -178.365 Base-Backbone interact. energy: 0.488 local terms energy: -194.717118 where: bonds (distance) C4'-P energy: -43.133 bonds (distance) P-C4' energy: -45.874 flat angles C4'-P-C4' energy: -50.015 flat angles P-C4'-P energy: -15.854 tors. eta vs tors. theta energy: -39.842 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: 1, replica: 1 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -1093.064754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.064754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.264754 (E_RNA) where: Base-Base interactions energy: -659.854 where: short stacking energy: -273.705 Base-Backbone interact. energy: -0.519 local terms energy: -295.891660 where: bonds (distance) C4'-P energy: -55.458 bonds (distance) P-C4' energy: -53.254 flat angles C4'-P-C4' energy: -62.767 flat angles P-C4'-P energy: -42.867 tors. eta vs tors. theta energy: -81.546 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -1051.063082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.063082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.063082 (E_RNA) where: Base-Base interactions energy: -638.108 where: short stacking energy: -240.174 Base-Backbone interact. energy: -1.918 local terms energy: -276.037084 where: bonds (distance) C4'-P energy: -50.696 bonds (distance) P-C4' energy: -58.466 flat angles C4'-P-C4' energy: -57.255 flat angles P-C4'-P energy: -39.854 tors. eta vs tors. theta energy: -69.766 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: 3, replica: 7 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -1004.655845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.655845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.655845 (E_RNA) where: Base-Base interactions energy: -589.726 where: short stacking energy: -241.705 Base-Backbone interact. energy: -1.314 local terms energy: -278.616481 where: bonds (distance) C4'-P energy: -57.720 bonds (distance) P-C4' energy: -51.059 flat angles C4'-P-C4' energy: -61.980 flat angles P-C4'-P energy: -33.391 tors. eta vs tors. theta energy: -74.467 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: 4, replica: 8 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -932.757107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.757107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.557107 (E_RNA) where: Base-Base interactions energy: -526.993 where: short stacking energy: -235.672 Base-Backbone interact. energy: 1.934 local terms energy: -274.498119 where: bonds (distance) C4'-P energy: -48.609 bonds (distance) P-C4' energy: -61.699 flat angles C4'-P-C4' energy: -59.107 flat angles P-C4'-P energy: -32.955 tors. eta vs tors. theta energy: -72.128 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: 5, replica: 6 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -899.827458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.827458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.827458 (E_RNA) where: Base-Base interactions energy: -512.921 where: short stacking energy: -222.941 Base-Backbone interact. energy: -0.928 local terms energy: -250.978761 where: bonds (distance) C4'-P energy: -40.455 bonds (distance) P-C4' energy: -54.098 flat angles C4'-P-C4' energy: -56.711 flat angles P-C4'-P energy: -33.038 tors. eta vs tors. theta energy: -66.676 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: 6, replica: 2 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -864.090411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.090411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.490411 (E_RNA) where: Base-Base interactions energy: -485.741 where: short stacking energy: -220.897 Base-Backbone interact. energy: 0.047 local terms energy: -248.796910 where: bonds (distance) C4'-P energy: -39.114 bonds (distance) P-C4' energy: -47.988 flat angles C4'-P-C4' energy: -58.231 flat angles P-C4'-P energy: -38.626 tors. eta vs tors. theta energy: -64.837 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -825.087356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.087356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.087356 (E_RNA) where: Base-Base interactions energy: -461.565 where: short stacking energy: -191.754 Base-Backbone interact. energy: -1.372 local terms energy: -227.150269 where: bonds (distance) C4'-P energy: -49.686 bonds (distance) P-C4' energy: -53.782 flat angles C4'-P-C4' energy: -54.325 flat angles P-C4'-P energy: -26.598 tors. eta vs tors. theta energy: -42.759 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -817.986336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.986336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.186336 (E_RNA) where: Base-Base interactions energy: -448.625 where: short stacking energy: -192.581 Base-Backbone interact. energy: -0.457 local terms energy: -232.104491 where: bonds (distance) C4'-P energy: -38.498 bonds (distance) P-C4' energy: -51.238 flat angles C4'-P-C4' energy: -43.781 flat angles P-C4'-P energy: -38.699 tors. eta vs tors. theta energy: -59.888 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: 9, replica: 10 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -738.471913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.471913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.671913 (E_RNA) where: Base-Base interactions energy: -392.902 where: short stacking energy: -165.052 Base-Backbone interact. energy: -1.299 local terms energy: -207.471515 where: bonds (distance) C4'-P energy: -46.335 bonds (distance) P-C4' energy: -49.258 flat angles C4'-P-C4' energy: -48.062 flat angles P-C4'-P energy: -23.890 tors. eta vs tors. theta energy: -39.927 Dist. restrs. and SS energy: -136.800 (S_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: 403 Temperature: 1.350000 Total energy: -747.389248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.389248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.589248 (E_RNA) where: Base-Base interactions energy: -395.302 where: short stacking energy: -163.679 Base-Backbone interact. energy: 3.159 local terms energy: -218.446639 where: bonds (distance) C4'-P energy: -43.596 bonds (distance) P-C4' energy: -61.370 flat angles C4'-P-C4' energy: -48.284 flat angles P-C4'-P energy: -33.996 tors. eta vs tors. theta energy: -31.200 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: 1, replica: 1 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -1091.953207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.953207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.153207 (E_RNA) where: Base-Base interactions energy: -661.006 where: short stacking energy: -274.469 Base-Backbone interact. energy: -0.673 local terms energy: -293.474331 where: bonds (distance) C4'-P energy: -56.477 bonds (distance) P-C4' energy: -58.102 flat angles C4'-P-C4' energy: -59.241 flat angles P-C4'-P energy: -39.837 tors. eta vs tors. theta energy: -79.818 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: 2, replica: 4 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -1072.677132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.677132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.877132 (E_RNA) where: Base-Base interactions energy: -656.355 where: short stacking energy: -251.181 Base-Backbone interact. energy: -0.312 local terms energy: -279.210359 where: bonds (distance) C4'-P energy: -58.489 bonds (distance) P-C4' energy: -56.491 flat angles C4'-P-C4' energy: -57.037 flat angles P-C4'-P energy: -39.018 tors. eta vs tors. theta energy: -68.176 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: 3, replica: 7 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -997.220002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.220002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.420002 (E_RNA) where: Base-Base interactions energy: -584.371 where: short stacking energy: -234.122 Base-Backbone interact. energy: -1.872 local terms energy: -274.176606 where: bonds (distance) C4'-P energy: -52.191 bonds (distance) P-C4' energy: -53.630 flat angles C4'-P-C4' energy: -58.385 flat angles P-C4'-P energy: -35.627 tors. eta vs tors. theta energy: -74.344 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: 8 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -918.601522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.601522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.801522 (E_RNA) where: Base-Base interactions energy: -518.595 where: short stacking energy: -222.546 Base-Backbone interact. energy: 1.414 local terms energy: -264.621281 where: bonds (distance) C4'-P energy: -54.470 bonds (distance) P-C4' energy: -49.942 flat angles C4'-P-C4' energy: -57.565 flat angles P-C4'-P energy: -30.501 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: 5, replica: 2 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -893.563703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.563703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.363703 (E_RNA) where: Base-Base interactions energy: -491.487 where: short stacking energy: -231.916 Base-Backbone interact. energy: -0.034 local terms energy: -268.842786 where: bonds (distance) C4'-P energy: -49.251 bonds (distance) P-C4' energy: -53.420 flat angles C4'-P-C4' energy: -61.685 flat angles P-C4'-P energy: -35.153 tors. eta vs tors. theta energy: -69.332 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -892.847079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.847079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.847079 (E_RNA) where: Base-Base interactions energy: -501.598 where: short stacking energy: -208.363 Base-Backbone interact. energy: -1.823 local terms energy: -254.425872 where: bonds (distance) C4'-P energy: -50.463 bonds (distance) P-C4' energy: -49.230 flat angles C4'-P-C4' energy: -53.775 flat angles P-C4'-P energy: -45.272 tors. eta vs tors. theta energy: -55.685 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: 7, replica: 5 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -834.361171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.361171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.161171 (E_RNA) where: Base-Base interactions energy: -451.932 where: short stacking energy: -191.256 Base-Backbone interact. energy: -1.115 local terms energy: -248.114000 where: bonds (distance) C4'-P energy: -44.072 bonds (distance) P-C4' energy: -49.846 flat angles C4'-P-C4' energy: -60.370 flat angles P-C4'-P energy: -41.271 tors. eta vs tors. theta energy: -52.555 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: 8, replica: 3 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -786.504422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.504422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.504422 (E_RNA) where: Base-Base interactions energy: -441.014 where: short stacking energy: -181.553 Base-Backbone interact. energy: -1.526 local terms energy: -208.964156 where: bonds (distance) C4'-P energy: -45.857 bonds (distance) P-C4' energy: -42.638 flat angles C4'-P-C4' energy: -49.219 flat angles P-C4'-P energy: -30.512 tors. eta vs tors. theta energy: -40.738 Dist. restrs. and SS energy: -135.000 (S_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: 404 Temperature: 1.300000 Total energy: -745.101046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.101046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.101046 (E_RNA) where: Base-Base interactions energy: -394.514 where: short stacking energy: -171.156 Base-Backbone interact. energy: -1.191 local terms energy: -214.396565 where: bonds (distance) C4'-P energy: -45.192 bonds (distance) P-C4' energy: -53.794 flat angles C4'-P-C4' energy: -46.259 flat angles P-C4'-P energy: -23.395 tors. eta vs tors. theta energy: -45.757 Dist. restrs. and SS energy: -135.000 (S_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: 404 Temperature: 1.350000 Total energy: -729.459947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.459947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.659947 (E_RNA) where: Base-Base interactions energy: -387.556 where: short stacking energy: -153.695 Base-Backbone interact. energy: -1.259 local terms energy: -212.844846 where: bonds (distance) C4'-P energy: -42.797 bonds (distance) P-C4' energy: -59.596 flat angles C4'-P-C4' energy: -49.801 flat angles P-C4'-P energy: -26.388 tors. eta vs tors. theta energy: -34.263 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: 1, replica: 1 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -1101.281740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.281740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.481740 (E_RNA) where: Base-Base interactions energy: -668.168 where: short stacking energy: -264.104 Base-Backbone interact. energy: 1.591 local terms energy: -297.904738 where: bonds (distance) C4'-P energy: -55.485 bonds (distance) P-C4' energy: -58.138 flat angles C4'-P-C4' energy: -63.537 flat angles P-C4'-P energy: -39.479 tors. eta vs tors. theta energy: -81.266 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: 2, replica: 4 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -1055.351888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.351888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.151888 (E_RNA) where: Base-Base interactions energy: -636.447 where: short stacking energy: -249.406 Base-Backbone interact. energy: -2.929 local terms energy: -282.776398 where: bonds (distance) C4'-P energy: -49.089 bonds (distance) P-C4' energy: -55.546 flat angles C4'-P-C4' energy: -62.141 flat angles P-C4'-P energy: -41.239 tors. eta vs tors. theta energy: -74.762 Dist. restrs. and SS energy: -133.200 (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: 405 Temperature: 1.000000 Total energy: -1022.343304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.343304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.543304 (E_RNA) where: Base-Base interactions energy: -598.057 where: short stacking energy: -262.222 Base-Backbone interact. energy: -0.921 local terms energy: -286.565568 where: bonds (distance) C4'-P energy: -53.712 bonds (distance) P-C4' energy: -53.483 flat angles C4'-P-C4' energy: -62.390 flat angles P-C4'-P energy: -33.464 tors. eta vs tors. theta energy: -83.516 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -908.005885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.005885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.405885 (E_RNA) where: Base-Base interactions energy: -503.117 where: short stacking energy: -233.937 Base-Backbone interact. energy: 3.900 local terms energy: -279.189057 where: bonds (distance) C4'-P energy: -50.702 bonds (distance) P-C4' energy: -54.019 flat angles C4'-P-C4' energy: -65.768 flat angles P-C4'-P energy: -36.384 tors. eta vs tors. theta energy: -72.315 Dist. restrs. and SS energy: -129.600 (S_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: 405 Temperature: 1.100000 Total energy: -909.346971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.346971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.146971 (E_RNA) where: Base-Base interactions energy: -514.322 where: short stacking energy: -212.727 Base-Backbone interact. energy: -0.836 local terms energy: -260.989089 where: bonds (distance) C4'-P energy: -44.731 bonds (distance) P-C4' energy: -51.990 flat angles C4'-P-C4' energy: -58.923 flat angles P-C4'-P energy: -39.811 tors. eta vs tors. theta energy: -65.535 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: 6 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -870.700431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.700431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.500431 (E_RNA) where: Base-Base interactions energy: -493.219 where: short stacking energy: -203.917 Base-Backbone interact. energy: -0.040 local terms energy: -244.241074 where: bonds (distance) C4'-P energy: -46.218 bonds (distance) P-C4' energy: -50.577 flat angles C4'-P-C4' energy: -58.218 flat angles P-C4'-P energy: -33.004 tors. eta vs tors. theta energy: -56.224 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: 7, replica: 5 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -819.344940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.344940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.344940 (E_RNA) where: Base-Base interactions energy: -440.874 where: short stacking energy: -179.981 Base-Backbone interact. energy: -2.243 local terms energy: -241.227377 where: bonds (distance) C4'-P energy: -40.202 bonds (distance) P-C4' energy: -55.847 flat angles C4'-P-C4' energy: -54.496 flat angles P-C4'-P energy: -35.799 tors. eta vs tors. theta energy: -54.883 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -761.367046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.367046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.567046 (E_RNA) where: Base-Base interactions energy: -410.090 where: short stacking energy: -178.759 Base-Backbone interact. energy: 0.616 local terms energy: -215.093054 where: bonds (distance) C4'-P energy: -44.566 bonds (distance) P-C4' energy: -48.498 flat angles C4'-P-C4' energy: -50.208 flat angles P-C4'-P energy: -25.154 tors. eta vs tors. theta energy: -46.668 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: 10 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -782.844856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.844856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.844856 (E_RNA) where: Base-Base interactions energy: -422.698 where: short stacking energy: -181.109 Base-Backbone interact. energy: 0.369 local terms energy: -225.516302 where: bonds (distance) C4'-P energy: -45.603 bonds (distance) P-C4' energy: -43.600 flat angles C4'-P-C4' energy: -59.295 flat angles P-C4'-P energy: -33.530 tors. eta vs tors. theta energy: -43.487 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: 10, replica: 9 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -710.782992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.782992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.182992 (E_RNA) where: Base-Base interactions energy: -375.699 where: short stacking energy: -157.617 Base-Backbone interact. energy: -1.528 local terms energy: -203.955888 where: bonds (distance) C4'-P energy: -44.947 bonds (distance) P-C4' energy: -44.341 flat angles C4'-P-C4' energy: -52.247 flat angles P-C4'-P energy: -25.405 tors. eta vs tors. theta energy: -37.016 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -1089.359529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.359529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.159529 (E_RNA) where: Base-Base interactions energy: -670.845 where: short stacking energy: -258.065 Base-Backbone interact. energy: -0.420 local terms energy: -284.894328 where: bonds (distance) C4'-P energy: -50.017 bonds (distance) P-C4' energy: -59.450 flat angles C4'-P-C4' energy: -61.187 flat angles P-C4'-P energy: -43.922 tors. eta vs tors. theta energy: -70.319 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: 2, replica: 1 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -1073.881229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.881229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.081229 (E_RNA) where: Base-Base interactions energy: -651.344 where: short stacking energy: -258.428 Base-Backbone interact. energy: -2.346 local terms energy: -283.391499 where: bonds (distance) C4'-P energy: -44.672 bonds (distance) P-C4' energy: -56.563 flat angles C4'-P-C4' energy: -63.917 flat angles P-C4'-P energy: -38.834 tors. eta vs tors. theta energy: -79.406 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: 3, replica: 7 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -1027.820797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.820797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.020797 (E_RNA) where: Base-Base interactions energy: -606.340 where: short stacking energy: -235.484 Base-Backbone interact. energy: -1.431 local terms energy: -283.249812 where: bonds (distance) C4'-P energy: -47.104 bonds (distance) P-C4' energy: -55.179 flat angles C4'-P-C4' energy: -57.149 flat angles P-C4'-P energy: -45.404 tors. eta vs tors. theta energy: -78.414 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: 4, replica: 2 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -907.026280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.026280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.026280 (E_RNA) where: Base-Base interactions energy: -496.769 where: short stacking energy: -221.199 Base-Backbone interact. energy: 2.442 local terms energy: -277.699447 where: bonds (distance) C4'-P energy: -56.472 bonds (distance) P-C4' energy: -51.256 flat angles C4'-P-C4' energy: -62.702 flat angles P-C4'-P energy: -40.504 tors. eta vs tors. theta energy: -66.765 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: 5, replica: 8 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -912.652020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.652020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.652020 (E_RNA) where: Base-Base interactions energy: -500.748 where: short stacking energy: -218.860 Base-Backbone interact. energy: -0.271 local terms energy: -276.632252 where: bonds (distance) C4'-P energy: -56.601 bonds (distance) P-C4' energy: -58.790 flat angles C4'-P-C4' energy: -54.821 flat angles P-C4'-P energy: -39.059 tors. eta vs tors. theta energy: -67.361 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: 6, replica: 6 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -874.215733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.215733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.215733 (E_RNA) where: Base-Base interactions energy: -484.415 where: short stacking energy: -206.769 Base-Backbone interact. energy: -0.558 local terms energy: -254.243170 where: bonds (distance) C4'-P energy: -57.981 bonds (distance) P-C4' energy: -48.097 flat angles C4'-P-C4' energy: -50.417 flat angles P-C4'-P energy: -36.827 tors. eta vs tors. theta energy: -60.921 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: 7, replica: 3 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -803.320777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.320777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.320777 (E_RNA) where: Base-Base interactions energy: -470.042 where: short stacking energy: -190.405 Base-Backbone interact. energy: -1.248 local terms energy: -197.029960 where: bonds (distance) C4'-P energy: -37.520 bonds (distance) P-C4' energy: -33.904 flat angles C4'-P-C4' energy: -43.800 flat angles P-C4'-P energy: -33.158 tors. eta vs tors. theta energy: -48.647 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: 8, replica: 5 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -813.095155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.095155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.895155 (E_RNA) where: Base-Base interactions energy: -437.515 where: short stacking energy: -184.380 Base-Backbone interact. energy: -0.193 local terms energy: -242.186756 where: bonds (distance) C4'-P energy: -49.337 bonds (distance) P-C4' energy: -46.839 flat angles C4'-P-C4' energy: -54.188 flat angles P-C4'-P energy: -36.436 tors. eta vs tors. theta energy: -55.387 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: 9, replica: 10 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -785.840280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.840280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.440280 (E_RNA) where: Base-Base interactions energy: -430.186 where: short stacking energy: -184.762 Base-Backbone interact. energy: -1.119 local terms energy: -223.135594 where: bonds (distance) C4'-P energy: -45.900 bonds (distance) P-C4' energy: -39.123 flat angles C4'-P-C4' energy: -55.282 flat angles P-C4'-P energy: -34.264 tors. eta vs tors. theta energy: -48.567 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -724.967942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.967942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.567942 (E_RNA) where: Base-Base interactions energy: -388.787 where: short stacking energy: -167.135 Base-Backbone interact. energy: 0.173 local terms energy: -204.953740 where: bonds (distance) C4'-P energy: -38.895 bonds (distance) P-C4' energy: -44.333 flat angles C4'-P-C4' energy: -48.815 flat angles P-C4'-P energy: -35.361 tors. eta vs tors. theta energy: -37.549 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -1078.124477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.124477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.324477 (E_RNA) where: Base-Base interactions energy: -653.967 where: short stacking energy: -260.437 Base-Backbone interact. energy: -2.710 local terms energy: -284.646807 where: bonds (distance) C4'-P energy: -61.883 bonds (distance) P-C4' energy: -52.346 flat angles C4'-P-C4' energy: -59.862 flat angles P-C4'-P energy: -39.034 tors. eta vs tors. theta energy: -71.521 Dist. restrs. and SS energy: -136.800 (S_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: 407 Temperature: 0.950000 Total energy: -1079.047010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.047010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.647010 (E_RNA) where: Base-Base interactions energy: -642.955 where: short stacking energy: -262.679 Base-Backbone interact. energy: -1.589 local terms energy: -303.102905 where: bonds (distance) C4'-P energy: -57.659 bonds (distance) P-C4' energy: -61.068 flat angles C4'-P-C4' energy: -63.337 flat angles P-C4'-P energy: -40.799 tors. eta vs tors. theta energy: -80.240 Dist. restrs. and SS energy: -131.400 (S_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: 407 Temperature: 1.000000 Total energy: -1042.921964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.921964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.921964 (E_RNA) where: Base-Base interactions energy: -625.801 where: short stacking energy: -253.575 Base-Backbone interact. energy: -0.820 local terms energy: -281.300658 where: bonds (distance) C4'-P energy: -48.844 bonds (distance) P-C4' energy: -55.555 flat angles C4'-P-C4' energy: -58.205 flat angles P-C4'-P energy: -39.986 tors. eta vs tors. theta energy: -78.711 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -895.054436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.054436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.254436 (E_RNA) where: Base-Base interactions energy: -483.916 where: short stacking energy: -200.720 Base-Backbone interact. energy: -0.963 local terms energy: -273.376268 where: bonds (distance) C4'-P energy: -51.203 bonds (distance) P-C4' energy: -64.620 flat angles C4'-P-C4' energy: -59.019 flat angles P-C4'-P energy: -43.853 tors. eta vs tors. theta energy: -54.682 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -879.320447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.320447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.320447 (E_RNA) where: Base-Base interactions energy: -486.630 where: short stacking energy: -221.047 Base-Backbone interact. energy: 0.741 local terms energy: -258.431108 where: bonds (distance) C4'-P energy: -49.360 bonds (distance) P-C4' energy: -46.045 flat angles C4'-P-C4' energy: -58.749 flat angles P-C4'-P energy: -40.052 tors. eta vs tors. theta energy: -64.225 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: 6 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -880.268689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.268689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.068689 (E_RNA) where: Base-Base interactions energy: -501.428 where: short stacking energy: -210.551 Base-Backbone interact. energy: 5.234 local terms energy: -250.875177 where: bonds (distance) C4'-P energy: -39.765 bonds (distance) P-C4' energy: -63.510 flat angles C4'-P-C4' energy: -53.896 flat angles P-C4'-P energy: -36.949 tors. eta vs tors. theta energy: -56.756 Dist. restrs. and SS energy: -133.200 (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: 407 Temperature: 1.200000 Total energy: -825.894031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.894031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.494031 (E_RNA) where: Base-Base interactions energy: -459.291 where: short stacking energy: -203.581 Base-Backbone interact. energy: -1.712 local terms energy: -233.490552 where: bonds (distance) C4'-P energy: -45.488 bonds (distance) P-C4' energy: -39.831 flat angles C4'-P-C4' energy: -60.019 flat angles P-C4'-P energy: -39.207 tors. eta vs tors. theta energy: -48.945 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: 8, replica: 5 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -816.835260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.835260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.035260 (E_RNA) where: Base-Base interactions energy: -438.347 where: short stacking energy: -172.229 Base-Backbone interact. energy: -2.844 local terms energy: -238.844426 where: bonds (distance) C4'-P energy: -43.775 bonds (distance) P-C4' energy: -45.918 flat angles C4'-P-C4' energy: -57.385 flat angles P-C4'-P energy: -33.250 tors. eta vs tors. theta energy: -58.516 Dist. restrs. and SS energy: -136.800 (S_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: 407 Temperature: 1.300000 Total energy: -791.402390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.402390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.202390 (E_RNA) where: Base-Base interactions energy: -428.948 where: short stacking energy: -188.755 Base-Backbone interact. energy: -2.020 local terms energy: -227.234288 where: bonds (distance) C4'-P energy: -49.384 bonds (distance) P-C4' energy: -44.491 flat angles C4'-P-C4' energy: -51.939 flat angles P-C4'-P energy: -31.730 tors. eta vs tors. theta energy: -49.690 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: 10, replica: 9 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -734.512239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.512239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.512239 (E_RNA) where: Base-Base interactions energy: -411.620 where: short stacking energy: -160.147 Base-Backbone interact. energy: -0.759 local terms energy: -196.133407 where: bonds (distance) C4'-P energy: -44.334 bonds (distance) P-C4' energy: -45.024 flat angles C4'-P-C4' energy: -44.064 flat angles P-C4'-P energy: -24.258 tors. eta vs tors. theta energy: -38.453 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: 1, replica: 1 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -1076.229064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.229064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.229064 (E_RNA) where: Base-Base interactions energy: -641.610 where: short stacking energy: -258.273 Base-Backbone interact. energy: 0.983 local terms energy: -300.601459 where: bonds (distance) C4'-P energy: -49.760 bonds (distance) P-C4' energy: -59.283 flat angles C4'-P-C4' energy: -68.470 flat angles P-C4'-P energy: -39.943 tors. eta vs tors. theta energy: -83.144 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: 2, replica: 4 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -1060.595990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.595990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.795990 (E_RNA) where: Base-Base interactions energy: -642.691 where: short stacking energy: -248.917 Base-Backbone interact. energy: -1.781 local terms energy: -279.323552 where: bonds (distance) C4'-P energy: -58.505 bonds (distance) P-C4' energy: -55.362 flat angles C4'-P-C4' energy: -57.384 flat angles P-C4'-P energy: -38.626 tors. eta vs tors. theta energy: -69.446 Dist. restrs. and SS energy: -136.800 (S_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: 408 Temperature: 1.000000 Total energy: -1060.329535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.329535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.529535 (E_RNA) where: Base-Base interactions energy: -636.051 where: short stacking energy: -250.941 Base-Backbone interact. energy: -1.370 local terms energy: -286.108244 where: bonds (distance) C4'-P energy: -49.146 bonds (distance) P-C4' energy: -59.922 flat angles C4'-P-C4' energy: -59.335 flat angles P-C4'-P energy: -43.542 tors. eta vs tors. theta energy: -74.163 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -914.840783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.840783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.440783 (E_RNA) where: Base-Base interactions energy: -520.545 where: short stacking energy: -235.985 Base-Backbone interact. energy: 0.930 local terms energy: -263.825339 where: bonds (distance) C4'-P energy: -56.553 bonds (distance) P-C4' energy: -54.036 flat angles C4'-P-C4' energy: -61.135 flat angles P-C4'-P energy: -25.592 tors. eta vs tors. theta energy: -66.510 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: 5, replica: 6 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -906.317797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.317797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.317797 (E_RNA) where: Base-Base interactions energy: -532.538 where: short stacking energy: -219.521 Base-Backbone interact. energy: -0.159 local terms energy: -238.621285 where: bonds (distance) C4'-P energy: -47.015 bonds (distance) P-C4' energy: -42.940 flat angles C4'-P-C4' energy: -61.713 flat angles P-C4'-P energy: -31.039 tors. eta vs tors. theta energy: -55.914 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: 6, replica: 2 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -896.638343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.638343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.438343 (E_RNA) where: Base-Base interactions energy: -520.917 where: short stacking energy: -232.963 Base-Backbone interact. energy: -0.266 local terms energy: -242.255377 where: bonds (distance) C4'-P energy: -47.632 bonds (distance) P-C4' energy: -47.974 flat angles C4'-P-C4' energy: -51.797 flat angles P-C4'-P energy: -33.644 tors. eta vs tors. theta energy: -61.209 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: 7, replica: 5 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -854.095437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.095437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.295437 (E_RNA) where: Base-Base interactions energy: -473.604 where: short stacking energy: -204.145 Base-Backbone interact. energy: -2.169 local terms energy: -241.522351 where: bonds (distance) C4'-P energy: -51.288 bonds (distance) P-C4' energy: -45.786 flat angles C4'-P-C4' energy: -52.588 flat angles P-C4'-P energy: -37.739 tors. eta vs tors. theta energy: -54.121 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: 8, replica: 3 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -792.201688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.201688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.801688 (E_RNA) where: Base-Base interactions energy: -438.294 where: short stacking energy: -183.289 Base-Backbone interact. energy: 0.511 local terms energy: -223.018655 where: bonds (distance) C4'-P energy: -42.167 bonds (distance) P-C4' energy: -47.429 flat angles C4'-P-C4' energy: -48.829 flat angles P-C4'-P energy: -34.962 tors. eta vs tors. theta energy: -49.632 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -754.902256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.902256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.302256 (E_RNA) where: Base-Base interactions energy: -420.217 where: short stacking energy: -178.713 Base-Backbone interact. energy: 0.161 local terms energy: -205.246137 where: bonds (distance) C4'-P energy: -44.439 bonds (distance) P-C4' energy: -30.319 flat angles C4'-P-C4' energy: -45.738 flat angles P-C4'-P energy: -38.352 tors. eta vs tors. theta energy: -46.399 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -772.043589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.043589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.843589 (E_RNA) where: Base-Base interactions energy: -427.391 where: short stacking energy: -195.209 Base-Backbone interact. energy: -0.227 local terms energy: -211.225200 where: bonds (distance) C4'-P energy: -36.724 bonds (distance) P-C4' energy: -51.360 flat angles C4'-P-C4' energy: -39.327 flat angles P-C4'-P energy: -36.289 tors. eta vs tors. theta energy: -47.524 Dist. restrs. and SS energy: -133.200 (S_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: 409 Temperature: 0.900000 Total energy: -1086.389114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.389114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.389115 (E_RNA) where: Base-Base interactions energy: -653.499 where: short stacking energy: -279.544 Base-Backbone interact. energy: 0.417 local terms energy: -298.307109 where: bonds (distance) C4'-P energy: -46.417 bonds (distance) P-C4' energy: -61.872 flat angles C4'-P-C4' energy: -71.238 flat angles P-C4'-P energy: -33.480 tors. eta vs tors. theta energy: -85.299 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: 7 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -1065.074142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.074142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.074142 (E_RNA) where: Base-Base interactions energy: -628.519 where: short stacking energy: -272.077 Base-Backbone interact. energy: -0.752 local terms energy: -300.803222 where: bonds (distance) C4'-P energy: -57.643 bonds (distance) P-C4' energy: -58.604 flat angles C4'-P-C4' energy: -55.185 flat angles P-C4'-P energy: -47.813 tors. eta vs tors. theta energy: -81.558 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: 3, replica: 4 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -1052.346660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.346660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.146660 (E_RNA) where: Base-Base interactions energy: -631.793 where: short stacking energy: -253.927 Base-Backbone interact. energy: -2.858 local terms energy: -284.495021 where: bonds (distance) C4'-P energy: -51.920 bonds (distance) P-C4' energy: -56.056 flat angles C4'-P-C4' energy: -59.876 flat angles P-C4'-P energy: -42.318 tors. eta vs tors. theta energy: -74.325 Dist. restrs. and SS energy: -133.200 (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: 409 Temperature: 1.050000 Total energy: -923.354671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.354671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.154671 (E_RNA) where: Base-Base interactions energy: -529.334 where: short stacking energy: -217.134 Base-Backbone interact. energy: -2.483 local terms energy: -258.337433 where: bonds (distance) C4'-P energy: -55.592 bonds (distance) P-C4' energy: -56.483 flat angles C4'-P-C4' energy: -56.537 flat angles P-C4'-P energy: -27.781 tors. eta vs tors. theta energy: -61.943 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: 5, replica: 8 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -896.590312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.590312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.590312 (E_RNA) where: Base-Base interactions energy: -501.796 where: short stacking energy: -228.575 Base-Backbone interact. energy: -0.969 local terms energy: -258.825379 where: bonds (distance) C4'-P energy: -47.124 bonds (distance) P-C4' energy: -54.944 flat angles C4'-P-C4' energy: -53.403 flat angles P-C4'-P energy: -40.801 tors. eta vs tors. theta energy: -62.553 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: 6, replica: 5 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -893.549470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.549470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.349470 (E_RNA) where: Base-Base interactions energy: -513.070 where: short stacking energy: -234.237 Base-Backbone interact. energy: 2.056 local terms energy: -249.334949 where: bonds (distance) C4'-P energy: -48.151 bonds (distance) P-C4' energy: -49.303 flat angles C4'-P-C4' energy: -51.841 flat angles P-C4'-P energy: -36.210 tors. eta vs tors. theta energy: -63.831 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: 7, replica: 2 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -863.160538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.160538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.160538 (E_RNA) where: Base-Base interactions energy: -477.686 where: short stacking energy: -203.433 Base-Backbone interact. energy: -0.522 local terms energy: -249.952306 where: bonds (distance) C4'-P energy: -48.216 bonds (distance) P-C4' energy: -50.609 flat angles C4'-P-C4' energy: -53.621 flat angles P-C4'-P energy: -31.971 tors. eta vs tors. theta energy: -65.536 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: 8, replica: 9 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -787.111781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.111781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.111781 (E_RNA) where: Base-Base interactions energy: -409.023 where: short stacking energy: -186.163 Base-Backbone interact. energy: 1.486 local terms energy: -244.574701 where: bonds (distance) C4'-P energy: -55.807 bonds (distance) P-C4' energy: -45.664 flat angles C4'-P-C4' energy: -51.187 flat angles P-C4'-P energy: -43.511 tors. eta vs tors. theta energy: -48.405 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: 9, replica: 3 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -761.557855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.557855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.157855 (E_RNA) where: Base-Base interactions energy: -421.896 where: short stacking energy: -180.094 Base-Backbone interact. energy: 1.599 local terms energy: -209.860610 where: bonds (distance) C4'-P energy: -48.230 bonds (distance) P-C4' energy: -43.657 flat angles C4'-P-C4' energy: -45.794 flat angles P-C4'-P energy: -29.318 tors. eta vs tors. theta energy: -42.862 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -770.157749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.157749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.157749 (E_RNA) where: Base-Base interactions energy: -418.084 where: short stacking energy: -168.939 Base-Backbone interact. energy: 0.322 local terms energy: -217.395295 where: bonds (distance) C4'-P energy: -37.976 bonds (distance) P-C4' energy: -41.066 flat angles C4'-P-C4' energy: -51.151 flat angles P-C4'-P energy: -40.541 tors. eta vs tors. theta energy: -46.661 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: 1, replica: 7 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -1072.469392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.469392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.669392 (E_RNA) where: Base-Base interactions energy: -641.870 where: short stacking energy: -270.285 Base-Backbone interact. energy: -0.942 local terms energy: -292.856847 where: bonds (distance) C4'-P energy: -53.109 bonds (distance) P-C4' energy: -54.249 flat angles C4'-P-C4' energy: -60.030 flat angles P-C4'-P energy: -45.647 tors. eta vs tors. theta energy: -79.822 Dist. restrs. and SS energy: -136.800 (S_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: 410 Temperature: 0.950000 Total energy: -1067.219653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.219653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.419653 (E_RNA) where: Base-Base interactions energy: -652.997 where: short stacking energy: -273.402 Base-Backbone interact. energy: 0.305 local terms energy: -277.727287 where: bonds (distance) C4'-P energy: -48.639 bonds (distance) P-C4' energy: -52.022 flat angles C4'-P-C4' energy: -62.797 flat angles P-C4'-P energy: -36.046 tors. eta vs tors. theta energy: -78.224 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -1049.850536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.850536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.050536 (E_RNA) where: Base-Base interactions energy: -649.392 where: short stacking energy: -237.586 Base-Backbone interact. energy: 3.650 local terms energy: -267.307867 where: bonds (distance) C4'-P energy: -47.273 bonds (distance) P-C4' energy: -55.766 flat angles C4'-P-C4' energy: -57.157 flat angles P-C4'-P energy: -40.443 tors. eta vs tors. theta energy: -66.668 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: 4, replica: 6 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -929.482982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.482982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.682982 (E_RNA) where: Base-Base interactions energy: -533.308 where: short stacking energy: -215.588 Base-Backbone interact. energy: -0.657 local terms energy: -258.718612 where: bonds (distance) C4'-P energy: -56.940 bonds (distance) P-C4' energy: -58.587 flat angles C4'-P-C4' energy: -45.050 flat angles P-C4'-P energy: -34.434 tors. eta vs tors. theta energy: -63.707 Dist. restrs. and SS energy: -136.800 (S_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: 410 Temperature: 1.100000 Total energy: -924.461937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.461937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.061937 (E_RNA) where: Base-Base interactions energy: -537.308 where: short stacking energy: -236.341 Base-Backbone interact. energy: 1.781 local terms energy: -257.535216 where: bonds (distance) C4'-P energy: -47.887 bonds (distance) P-C4' energy: -49.378 flat angles C4'-P-C4' energy: -52.364 flat angles P-C4'-P energy: -41.533 tors. eta vs tors. theta energy: -66.373 Dist. restrs. and SS energy: -131.400 (S_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: 410 Temperature: 1.150000 Total energy: -873.687306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.687306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.687306 (E_RNA) where: Base-Base interactions energy: -484.777 where: short stacking energy: -200.963 Base-Backbone interact. energy: -0.032 local terms energy: -253.878678 where: bonds (distance) C4'-P energy: -53.089 bonds (distance) P-C4' energy: -47.560 flat angles C4'-P-C4' energy: -53.190 flat angles P-C4'-P energy: -43.470 tors. eta vs tors. theta energy: -56.570 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: 2 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -832.355247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.355247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.555247 (E_RNA) where: Base-Base interactions energy: -452.764 where: short stacking energy: -192.238 Base-Backbone interact. energy: 2.711 local terms energy: -245.502724 where: bonds (distance) C4'-P energy: -50.128 bonds (distance) P-C4' energy: -46.637 flat angles C4'-P-C4' energy: -53.189 flat angles P-C4'-P energy: -35.307 tors. eta vs tors. theta energy: -60.242 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -798.005049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.005049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.205049 (E_RNA) where: Base-Base interactions energy: -435.128 where: short stacking energy: -183.530 Base-Backbone interact. energy: -0.709 local terms energy: -225.367553 where: bonds (distance) C4'-P energy: -46.374 bonds (distance) P-C4' energy: -40.208 flat angles C4'-P-C4' energy: -51.583 flat angles P-C4'-P energy: -35.059 tors. eta vs tors. theta energy: -52.142 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: 10 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -749.576149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.576149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.376149 (E_RNA) where: Base-Base interactions energy: -399.920 where: short stacking energy: -175.845 Base-Backbone interact. energy: 0.306 local terms energy: -216.761844 where: bonds (distance) C4'-P energy: -31.010 bonds (distance) P-C4' energy: -51.862 flat angles C4'-P-C4' energy: -46.250 flat angles P-C4'-P energy: -40.678 tors. eta vs tors. theta energy: -46.963 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: 410 Temperature: 1.350000 Total energy: -696.585055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.585055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.385055 (E_RNA) where: Base-Base interactions energy: -385.379 where: short stacking energy: -154.838 Base-Backbone interact. energy: 0.174 local terms energy: -178.179723 where: bonds (distance) C4'-P energy: -35.690 bonds (distance) P-C4' energy: -32.844 flat angles C4'-P-C4' energy: -43.878 flat angles P-C4'-P energy: -25.062 tors. eta vs tors. theta energy: -40.705 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: 7 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -1084.002215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.002215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.802215 (E_RNA) where: Base-Base interactions energy: -656.494 where: short stacking energy: -269.187 Base-Backbone interact. energy: -0.469 local terms energy: -293.839173 where: bonds (distance) C4'-P energy: -52.567 bonds (distance) P-C4' energy: -60.039 flat angles C4'-P-C4' energy: -63.591 flat angles P-C4'-P energy: -40.080 tors. eta vs tors. theta energy: -77.561 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: 2, replica: 4 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -1070.831090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.831090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.031090 (E_RNA) where: Base-Base interactions energy: -655.525 where: short stacking energy: -269.673 Base-Backbone interact. energy: -0.565 local terms energy: -277.941479 where: bonds (distance) C4'-P energy: -55.632 bonds (distance) P-C4' energy: -54.700 flat angles C4'-P-C4' energy: -55.078 flat angles P-C4'-P energy: -41.083 tors. eta vs tors. theta energy: -71.448 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -1049.495022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.495022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.295022 (E_RNA) where: Base-Base interactions energy: -621.833 where: short stacking energy: -253.079 Base-Backbone interact. energy: 1.424 local terms energy: -295.886402 where: bonds (distance) C4'-P energy: -49.782 bonds (distance) P-C4' energy: -58.148 flat angles C4'-P-C4' energy: -65.810 flat angles P-C4'-P energy: -41.103 tors. eta vs tors. theta energy: -81.044 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: 4, replica: 5 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -964.712298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.712298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.712298 (E_RNA) where: Base-Base interactions energy: -540.177 where: short stacking energy: -240.335 Base-Backbone interact. energy: -0.272 local terms energy: -289.262624 where: bonds (distance) C4'-P energy: -56.001 bonds (distance) P-C4' energy: -57.550 flat angles C4'-P-C4' energy: -61.119 flat angles P-C4'-P energy: -43.074 tors. eta vs tors. theta energy: -71.518 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: 5, replica: 6 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -891.041795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.041795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.241795 (E_RNA) where: Base-Base interactions energy: -509.990 where: short stacking energy: -224.743 Base-Backbone interact. energy: -0.404 local terms energy: -243.847636 where: bonds (distance) C4'-P energy: -43.236 bonds (distance) P-C4' energy: -42.511 flat angles C4'-P-C4' energy: -55.208 flat angles P-C4'-P energy: -39.551 tors. eta vs tors. theta energy: -63.342 Dist. restrs. and SS energy: -136.800 (S_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: 411 Temperature: 1.150000 Total energy: -891.911857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.911857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.511857 (E_RNA) where: Base-Base interactions energy: -491.542 where: short stacking energy: -209.110 Base-Backbone interact. energy: 2.401 local terms energy: -271.371160 where: bonds (distance) C4'-P energy: -63.388 bonds (distance) P-C4' energy: -55.373 flat angles C4'-P-C4' energy: -57.308 flat angles P-C4'-P energy: -34.788 tors. eta vs tors. theta energy: -60.513 Dist. restrs. and SS energy: -131.400 (S_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: 411 Temperature: 1.200000 Total energy: -848.262461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.262461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.262461 (E_RNA) where: Base-Base interactions energy: -479.360 where: short stacking energy: -199.763 Base-Backbone interact. energy: 2.804 local terms energy: -236.706337 where: bonds (distance) C4'-P energy: -36.254 bonds (distance) P-C4' energy: -42.960 flat angles C4'-P-C4' energy: -58.383 flat angles P-C4'-P energy: -39.658 tors. eta vs tors. theta energy: -59.450 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: 9 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -803.129270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.129270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.129270 (E_RNA) where: Base-Base interactions energy: -422.086 where: short stacking energy: -190.543 Base-Backbone interact. energy: -0.824 local terms energy: -245.219244 where: bonds (distance) C4'-P energy: -55.924 bonds (distance) P-C4' energy: -50.461 flat angles C4'-P-C4' energy: -50.698 flat angles P-C4'-P energy: -29.617 tors. eta vs tors. theta energy: -58.519 Dist. restrs. and SS energy: -135.000 (S_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: 411 Temperature: 1.300000 Total energy: -797.216305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.216305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.416305 (E_RNA) where: Base-Base interactions energy: -418.650 where: short stacking energy: -190.661 Base-Backbone interact. energy: 1.699 local terms energy: -243.464472 where: bonds (distance) C4'-P energy: -53.478 bonds (distance) P-C4' energy: -43.978 flat angles C4'-P-C4' energy: -53.069 flat angles P-C4'-P energy: -39.350 tors. eta vs tors. theta energy: -53.590 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: 10, replica: 3 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -708.507227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.507227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.307227 (E_RNA) where: Base-Base interactions energy: -377.155 where: short stacking energy: -144.179 Base-Backbone interact. energy: -0.887 local terms energy: -197.265311 where: bonds (distance) C4'-P energy: -43.359 bonds (distance) P-C4' energy: -44.404 flat angles C4'-P-C4' energy: -45.944 flat angles P-C4'-P energy: -27.711 tors. eta vs tors. theta energy: -35.847 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: 1, replica: 4 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -1078.653326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.653326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.853326 (E_RNA) where: Base-Base interactions energy: -660.402 where: short stacking energy: -250.665 Base-Backbone interact. energy: 1.025 local terms energy: -282.476735 where: bonds (distance) C4'-P energy: -51.854 bonds (distance) P-C4' energy: -52.796 flat angles C4'-P-C4' energy: -67.653 flat angles P-C4'-P energy: -41.609 tors. eta vs tors. theta energy: -68.566 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: 2, replica: 7 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -1061.536114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.536114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.736114 (E_RNA) where: Base-Base interactions energy: -642.125 where: short stacking energy: -265.864 Base-Backbone interact. energy: -1.332 local terms energy: -281.278467 where: bonds (distance) C4'-P energy: -55.385 bonds (distance) P-C4' energy: -49.038 flat angles C4'-P-C4' energy: -62.225 flat angles P-C4'-P energy: -35.147 tors. eta vs tors. theta energy: -79.484 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: 3, replica: 5 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -996.360786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.360786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.960786 (E_RNA) where: Base-Base interactions energy: -577.068 where: short stacking energy: -241.000 Base-Backbone interact. energy: -1.348 local terms energy: -286.545101 where: bonds (distance) C4'-P energy: -53.143 bonds (distance) P-C4' energy: -55.829 flat angles C4'-P-C4' energy: -61.214 flat angles P-C4'-P energy: -40.622 tors. eta vs tors. theta energy: -75.736 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: 4, replica: 1 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -1039.251079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.251079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.251079 (E_RNA) where: Base-Base interactions energy: -631.947 where: short stacking energy: -269.298 Base-Backbone interact. energy: -1.544 local terms energy: -270.760317 where: bonds (distance) C4'-P energy: -46.928 bonds (distance) P-C4' energy: -50.827 flat angles C4'-P-C4' energy: -56.723 flat angles P-C4'-P energy: -40.404 tors. eta vs tors. theta energy: -75.879 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: 5, replica: 8 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -898.768283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.768283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.768283 (E_RNA) where: Base-Base interactions energy: -515.173 where: short stacking energy: -234.202 Base-Backbone interact. energy: -1.611 local terms energy: -246.984777 where: bonds (distance) C4'-P energy: -52.152 bonds (distance) P-C4' energy: -45.108 flat angles C4'-P-C4' energy: -53.476 flat angles P-C4'-P energy: -34.146 tors. eta vs tors. theta energy: -62.103 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: 6, replica: 6 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -927.464044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.464044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.864044 (E_RNA) where: Base-Base interactions energy: -553.247 where: short stacking energy: -235.705 Base-Backbone interact. energy: -1.729 local terms energy: -242.888005 where: bonds (distance) C4'-P energy: -47.697 bonds (distance) P-C4' energy: -43.176 flat angles C4'-P-C4' energy: -56.014 flat angles P-C4'-P energy: -33.277 tors. eta vs tors. theta energy: -62.723 Dist. restrs. and SS energy: -129.600 (S_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: 412 Temperature: 1.200000 Total energy: -847.413982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.413982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.013982 (E_RNA) where: Base-Base interactions energy: -468.015 where: short stacking energy: -202.628 Base-Backbone interact. energy: -0.586 local terms energy: -247.413071 where: bonds (distance) C4'-P energy: -39.485 bonds (distance) P-C4' energy: -53.188 flat angles C4'-P-C4' energy: -55.658 flat angles P-C4'-P energy: -35.998 tors. eta vs tors. theta energy: -63.084 Dist. restrs. and SS energy: -131.400 (S_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: 412 Temperature: 1.250000 Total energy: -810.305909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.305909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.505909 (E_RNA) where: Base-Base interactions energy: -437.200 where: short stacking energy: -191.303 Base-Backbone interact. energy: -1.401 local terms energy: -234.904578 where: bonds (distance) C4'-P energy: -43.373 bonds (distance) P-C4' energy: -45.019 flat angles C4'-P-C4' energy: -61.163 flat angles P-C4'-P energy: -33.538 tors. eta vs tors. theta energy: -51.811 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: 9, replica: 10 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -772.039693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.039693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.039693 (E_RNA) where: Base-Base interactions energy: -401.083 where: short stacking energy: -170.468 Base-Backbone interact. energy: 1.258 local terms energy: -237.214902 where: bonds (distance) C4'-P energy: -40.556 bonds (distance) P-C4' energy: -60.844 flat angles C4'-P-C4' energy: -54.201 flat angles P-C4'-P energy: -32.313 tors. eta vs tors. theta energy: -49.301 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: 412 Temperature: 1.350000 Total energy: -732.717675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.717675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.917675 (E_RNA) where: Base-Base interactions energy: -395.161 where: short stacking energy: -172.979 Base-Backbone interact. energy: 0.707 local terms energy: -201.463358 where: bonds (distance) C4'-P energy: -47.693 bonds (distance) P-C4' energy: -50.318 flat angles C4'-P-C4' energy: -34.958 flat angles P-C4'-P energy: -28.900 tors. eta vs tors. theta energy: -39.595 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: 1, replica: 4 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -1070.763839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.763839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.563839 (E_RNA) where: Base-Base interactions energy: -653.588 where: short stacking energy: -261.489 Base-Backbone interact. energy: -1.892 local terms energy: -282.083732 where: bonds (distance) C4'-P energy: -50.577 bonds (distance) P-C4' energy: -54.999 flat angles C4'-P-C4' energy: -61.188 flat angles P-C4'-P energy: -39.770 tors. eta vs tors. theta energy: -75.549 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: 2, replica: 7 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -1048.461030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.461030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.461030 (E_RNA) where: Base-Base interactions energy: -621.948 where: short stacking energy: -244.761 Base-Backbone interact. energy: -2.669 local terms energy: -288.844800 where: bonds (distance) C4'-P energy: -60.638 bonds (distance) P-C4' energy: -53.520 flat angles C4'-P-C4' energy: -63.716 flat angles P-C4'-P energy: -37.161 tors. eta vs tors. theta energy: -73.811 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: 3, replica: 5 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -984.873724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.873724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.673724 (E_RNA) where: Base-Base interactions energy: -576.846 where: short stacking energy: -249.408 Base-Backbone interact. energy: -1.160 local terms energy: -273.667932 where: bonds (distance) C4'-P energy: -54.368 bonds (distance) P-C4' energy: -57.670 flat angles C4'-P-C4' energy: -58.989 flat angles P-C4'-P energy: -32.570 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: 4, replica: 1 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -1027.433996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.433996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.433996 (E_RNA) where: Base-Base interactions energy: -605.676 where: short stacking energy: -249.018 Base-Backbone interact. energy: -0.268 local terms energy: -286.489881 where: bonds (distance) C4'-P energy: -57.148 bonds (distance) P-C4' energy: -42.294 flat angles C4'-P-C4' energy: -66.305 flat angles P-C4'-P energy: -42.267 tors. eta vs tors. theta energy: -78.476 Dist. restrs. and SS energy: -135.000 (S_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: 413 Temperature: 1.100000 Total energy: -901.582092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.582092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.582092 (E_RNA) where: Base-Base interactions energy: -499.349 where: short stacking energy: -225.827 Base-Backbone interact. energy: -1.407 local terms energy: -265.825633 where: bonds (distance) C4'-P energy: -57.120 bonds (distance) P-C4' energy: -50.334 flat angles C4'-P-C4' energy: -47.004 flat angles P-C4'-P energy: -39.812 tors. eta vs tors. theta energy: -71.556 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: 6, replica: 6 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -904.909745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.909745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.109745 (E_RNA) where: Base-Base interactions energy: -493.042 where: short stacking energy: -204.507 Base-Backbone interact. energy: -0.423 local terms energy: -274.644863 where: bonds (distance) C4'-P energy: -53.854 bonds (distance) P-C4' energy: -49.753 flat angles C4'-P-C4' energy: -59.920 flat angles P-C4'-P energy: -39.955 tors. eta vs tors. theta energy: -71.163 Dist. restrs. and SS energy: -136.800 (S_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: 413 Temperature: 1.200000 Total energy: -844.725573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.725573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.725573 (E_RNA) where: Base-Base interactions energy: -454.787 where: short stacking energy: -203.357 Base-Backbone interact. energy: 0.238 local terms energy: -255.176128 where: bonds (distance) C4'-P energy: -47.819 bonds (distance) P-C4' energy: -55.750 flat angles C4'-P-C4' energy: -44.092 flat angles P-C4'-P energy: -44.509 tors. eta vs tors. theta energy: -63.006 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: 8, replica: 10 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -814.965891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.965891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.965891 (E_RNA) where: Base-Base interactions energy: -461.509 where: short stacking energy: -209.125 Base-Backbone interact. energy: -0.506 local terms energy: -217.951390 where: bonds (distance) C4'-P energy: -47.283 bonds (distance) P-C4' energy: -37.968 flat angles C4'-P-C4' energy: -45.370 flat angles P-C4'-P energy: -36.674 tors. eta vs tors. theta energy: -50.656 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: 9 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -752.105417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.105417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.105417 (E_RNA) where: Base-Base interactions energy: -410.182 where: short stacking energy: -171.086 Base-Backbone interact. energy: -0.123 local terms energy: -206.799933 where: bonds (distance) C4'-P energy: -49.056 bonds (distance) P-C4' energy: -44.260 flat angles C4'-P-C4' energy: -42.157 flat angles P-C4'-P energy: -29.400 tors. eta vs tors. theta energy: -41.926 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -714.565847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.565847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.565847 (E_RNA) where: Base-Base interactions energy: -358.187 where: short stacking energy: -150.424 Base-Backbone interact. energy: -1.528 local terms energy: -219.850938 where: bonds (distance) C4'-P energy: -48.178 bonds (distance) P-C4' energy: -56.424 flat angles C4'-P-C4' energy: -47.405 flat angles P-C4'-P energy: -21.791 tors. eta vs tors. theta energy: -46.053 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: 1, replica: 7 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -1075.489766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.489766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.289766 (E_RNA) where: Base-Base interactions energy: -655.112 where: short stacking energy: -258.307 Base-Backbone interact. energy: -2.084 local terms energy: -285.093975 where: bonds (distance) C4'-P energy: -58.425 bonds (distance) P-C4' energy: -53.304 flat angles C4'-P-C4' energy: -58.683 flat angles P-C4'-P energy: -38.037 tors. eta vs tors. theta energy: -76.645 Dist. restrs. and SS energy: -133.200 (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: 414 Temperature: 0.950000 Total energy: -1065.001563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.001563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.801563 (E_RNA) where: Base-Base interactions energy: -643.211 where: short stacking energy: -251.451 Base-Backbone interact. energy: -0.522 local terms energy: -288.069063 where: bonds (distance) C4'-P energy: -63.561 bonds (distance) P-C4' energy: -51.721 flat angles C4'-P-C4' energy: -58.778 flat angles P-C4'-P energy: -43.411 tors. eta vs tors. theta energy: -70.598 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: 3, replica: 1 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -1065.449117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.449117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.449117 (E_RNA) where: Base-Base interactions energy: -639.015 where: short stacking energy: -261.739 Base-Backbone interact. energy: 1.208 local terms energy: -292.642244 where: bonds (distance) C4'-P energy: -46.361 bonds (distance) P-C4' energy: -57.120 flat angles C4'-P-C4' energy: -61.466 flat angles P-C4'-P energy: -47.270 tors. eta vs tors. theta energy: -80.424 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: 4, replica: 5 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -972.420000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.420000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.220000 (E_RNA) where: Base-Base interactions energy: -555.951 where: short stacking energy: -235.832 Base-Backbone interact. energy: -0.970 local terms energy: -282.299061 where: bonds (distance) C4'-P energy: -52.189 bonds (distance) P-C4' energy: -61.077 flat angles C4'-P-C4' energy: -62.100 flat angles P-C4'-P energy: -38.084 tors. eta vs tors. theta energy: -68.849 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: 5, replica: 6 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -899.887916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.887916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.887916 (E_RNA) where: Base-Base interactions energy: -509.661 where: short stacking energy: -210.734 Base-Backbone interact. energy: -1.368 local terms energy: -253.858243 where: bonds (distance) C4'-P energy: -46.332 bonds (distance) P-C4' energy: -50.427 flat angles C4'-P-C4' energy: -58.533 flat angles P-C4'-P energy: -36.501 tors. eta vs tors. theta energy: -62.064 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -883.351367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.351367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.951367 (E_RNA) where: Base-Base interactions energy: -476.953 where: short stacking energy: -220.272 Base-Backbone interact. energy: 0.812 local terms energy: -275.810238 where: bonds (distance) C4'-P energy: -54.143 bonds (distance) P-C4' energy: -60.680 flat angles C4'-P-C4' energy: -65.008 flat angles P-C4'-P energy: -27.201 tors. eta vs tors. theta energy: -68.779 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -833.128171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.128171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.528171 (E_RNA) where: Base-Base interactions energy: -474.762 where: short stacking energy: -223.950 Base-Backbone interact. energy: -1.014 local terms energy: -227.751677 where: bonds (distance) C4'-P energy: -35.842 bonds (distance) P-C4' energy: -44.941 flat angles C4'-P-C4' energy: -52.032 flat angles P-C4'-P energy: -35.581 tors. eta vs tors. theta energy: -59.355 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: 8, replica: 2 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -792.959626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.959626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.359626 (E_RNA) where: Base-Base interactions energy: -431.776 where: short stacking energy: -176.289 Base-Backbone interact. energy: -0.533 local terms energy: -231.050791 where: bonds (distance) C4'-P energy: -44.596 bonds (distance) P-C4' energy: -55.410 flat angles C4'-P-C4' energy: -56.774 flat angles P-C4'-P energy: -27.338 tors. eta vs tors. theta energy: -46.932 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -749.198454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.198454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.798454 (E_RNA) where: Base-Base interactions energy: -426.496 where: short stacking energy: -189.169 Base-Backbone interact. energy: 0.595 local terms energy: -191.897905 where: bonds (distance) C4'-P energy: -28.899 bonds (distance) P-C4' energy: -38.562 flat angles C4'-P-C4' energy: -47.406 flat angles P-C4'-P energy: -33.798 tors. eta vs tors. theta energy: -43.234 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -756.379151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.379151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.179151 (E_RNA) where: Base-Base interactions energy: -416.972 where: short stacking energy: -178.385 Base-Backbone interact. energy: -1.245 local terms energy: -204.962236 where: bonds (distance) C4'-P energy: -40.844 bonds (distance) P-C4' energy: -55.566 flat angles C4'-P-C4' energy: -46.406 flat angles P-C4'-P energy: -13.651 tors. eta vs tors. theta energy: -48.495 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -1062.052414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.052414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.852414 (E_RNA) where: Base-Base interactions energy: -630.788 where: short stacking energy: -253.121 Base-Backbone interact. energy: 0.342 local terms energy: -298.406283 where: bonds (distance) C4'-P energy: -53.914 bonds (distance) P-C4' energy: -61.752 flat angles C4'-P-C4' energy: -64.453 flat angles P-C4'-P energy: -37.022 tors. eta vs tors. theta energy: -81.265 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: 2, replica: 1 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -1070.400081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.400081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.400081 (E_RNA) where: Base-Base interactions energy: -646.270 where: short stacking energy: -251.421 Base-Backbone interact. energy: 0.192 local terms energy: -289.322405 where: bonds (distance) C4'-P energy: -48.092 bonds (distance) P-C4' energy: -58.523 flat angles C4'-P-C4' energy: -57.799 flat angles P-C4'-P energy: -48.394 tors. eta vs tors. theta energy: -76.514 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: 4 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -1052.742229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.742229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.942229 (E_RNA) where: Base-Base interactions energy: -635.702 where: short stacking energy: -236.334 Base-Backbone interact. energy: -1.709 local terms energy: -278.531267 where: bonds (distance) C4'-P energy: -56.592 bonds (distance) P-C4' energy: -60.713 flat angles C4'-P-C4' energy: -54.222 flat angles P-C4'-P energy: -37.170 tors. eta vs tors. theta energy: -69.834 Dist. restrs. and SS energy: -136.800 (S_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: 415 Temperature: 1.050000 Total energy: -960.743768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.743768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.943768 (E_RNA) where: Base-Base interactions energy: -561.160 where: short stacking energy: -240.721 Base-Backbone interact. energy: -0.037 local terms energy: -262.746718 where: bonds (distance) C4'-P energy: -47.275 bonds (distance) P-C4' energy: -50.588 flat angles C4'-P-C4' energy: -51.867 flat angles P-C4'-P energy: -42.877 tors. eta vs tors. theta energy: -70.140 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: 5, replica: 6 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -885.713283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.713283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.513283 (E_RNA) where: Base-Base interactions energy: -502.559 where: short stacking energy: -195.813 Base-Backbone interact. energy: 0.429 local terms energy: -250.383415 where: bonds (distance) C4'-P energy: -49.001 bonds (distance) P-C4' energy: -57.624 flat angles C4'-P-C4' energy: -49.795 flat angles P-C4'-P energy: -36.250 tors. eta vs tors. theta energy: -57.714 Dist. restrs. and SS energy: -133.200 (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: 415 Temperature: 1.150000 Total energy: -858.431022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.431022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.031022 (E_RNA) where: Base-Base interactions energy: -483.262 where: short stacking energy: -212.307 Base-Backbone interact. energy: -0.152 local terms energy: -243.616907 where: bonds (distance) C4'-P energy: -39.411 bonds (distance) P-C4' energy: -56.819 flat angles C4'-P-C4' energy: -53.328 flat angles P-C4'-P energy: -32.948 tors. eta vs tors. theta energy: -61.112 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -816.712880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.712880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.912880 (E_RNA) where: Base-Base interactions energy: -440.507 where: short stacking energy: -191.787 Base-Backbone interact. energy: 1.468 local terms energy: -240.873539 where: bonds (distance) C4'-P energy: -48.124 bonds (distance) P-C4' energy: -49.915 flat angles C4'-P-C4' energy: -51.804 flat angles P-C4'-P energy: -37.725 tors. eta vs tors. theta energy: -53.306 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: 8, replica: 2 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -772.059325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.059325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.259325 (E_RNA) where: Base-Base interactions energy: -413.641 where: short stacking energy: -180.826 Base-Backbone interact. energy: 0.880 local terms energy: -231.499097 where: bonds (distance) C4'-P energy: -45.778 bonds (distance) P-C4' energy: -45.194 flat angles C4'-P-C4' energy: -48.185 flat angles P-C4'-P energy: -35.090 tors. eta vs tors. theta energy: -57.252 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: 415 Temperature: 1.300000 Total energy: -767.934193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.934193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.134193 (E_RNA) where: Base-Base interactions energy: -427.939 where: short stacking energy: -189.210 Base-Backbone interact. energy: -0.383 local terms energy: -211.812675 where: bonds (distance) C4'-P energy: -49.590 bonds (distance) P-C4' energy: -37.719 flat angles C4'-P-C4' energy: -43.762 flat angles P-C4'-P energy: -29.892 tors. eta vs tors. theta energy: -50.849 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: 415 Temperature: 1.350000 Total energy: -745.477912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.477912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.677912 (E_RNA) where: Base-Base interactions energy: -396.875 where: short stacking energy: -163.829 Base-Backbone interact. energy: -0.728 local terms energy: -211.074729 where: bonds (distance) C4'-P energy: -41.079 bonds (distance) P-C4' energy: -43.513 flat angles C4'-P-C4' energy: -52.118 flat angles P-C4'-P energy: -32.601 tors. eta vs tors. theta energy: -41.764 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: 1, replica: 1 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -1095.551747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.551747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.351747 (E_RNA) where: Base-Base interactions energy: -657.437 where: short stacking energy: -263.874 Base-Backbone interact. energy: -1.779 local terms energy: -303.135585 where: bonds (distance) C4'-P energy: -56.704 bonds (distance) P-C4' energy: -60.376 flat angles C4'-P-C4' energy: -65.850 flat angles P-C4'-P energy: -46.033 tors. eta vs tors. theta energy: -74.172 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: 2, replica: 7 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -1050.341710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.341710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.341710 (E_RNA) where: Base-Base interactions energy: -621.508 where: short stacking energy: -254.720 Base-Backbone interact. energy: -1.570 local terms energy: -292.263516 where: bonds (distance) C4'-P energy: -58.450 bonds (distance) P-C4' energy: -54.253 flat angles C4'-P-C4' energy: -56.382 flat angles P-C4'-P energy: -47.529 tors. eta vs tors. theta energy: -75.649 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: 3, replica: 5 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -1002.176708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.176708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.376708 (E_RNA) where: Base-Base interactions energy: -586.007 where: short stacking energy: -249.189 Base-Backbone interact. energy: -0.948 local terms energy: -278.422086 where: bonds (distance) C4'-P energy: -60.682 bonds (distance) P-C4' energy: -46.918 flat angles C4'-P-C4' energy: -58.669 flat angles P-C4'-P energy: -42.937 tors. eta vs tors. theta energy: -69.216 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: 4, replica: 4 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -1032.070358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.070358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.070358 (E_RNA) where: Base-Base interactions energy: -630.038 where: short stacking energy: -234.114 Base-Backbone interact. energy: -0.341 local terms energy: -266.692261 where: bonds (distance) C4'-P energy: -50.196 bonds (distance) P-C4' energy: -45.442 flat angles C4'-P-C4' energy: -61.429 flat angles P-C4'-P energy: -47.730 tors. eta vs tors. theta energy: -61.895 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: 5, replica: 8 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -878.942494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.942494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.542494 (E_RNA) where: Base-Base interactions energy: -508.964 where: short stacking energy: -214.286 Base-Backbone interact. energy: -0.954 local terms energy: -237.624817 where: bonds (distance) C4'-P energy: -48.994 bonds (distance) P-C4' energy: -44.657 flat angles C4'-P-C4' energy: -59.969 flat angles P-C4'-P energy: -28.013 tors. eta vs tors. theta energy: -55.991 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: 6, replica: 6 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -876.828562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.828562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.428562 (E_RNA) where: Base-Base interactions energy: -492.448 where: short stacking energy: -204.461 Base-Backbone interact. energy: 1.063 local terms energy: -254.043650 where: bonds (distance) C4'-P energy: -46.679 bonds (distance) P-C4' energy: -56.926 flat angles C4'-P-C4' energy: -57.317 flat angles P-C4'-P energy: -30.836 tors. eta vs tors. theta energy: -62.286 Dist. restrs. and SS energy: -131.400 (S_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: 416 Temperature: 1.200000 Total energy: -826.995039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.995039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.995039 (E_RNA) where: Base-Base interactions energy: -438.676 where: short stacking energy: -184.301 Base-Backbone interact. energy: 0.150 local terms energy: -253.468649 where: bonds (distance) C4'-P energy: -51.992 bonds (distance) P-C4' energy: -50.161 flat angles C4'-P-C4' energy: -57.644 flat angles P-C4'-P energy: -40.949 tors. eta vs tors. theta energy: -52.722 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: 2 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -791.578274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.578274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.578274 (E_RNA) where: Base-Base interactions energy: -432.207 where: short stacking energy: -189.356 Base-Backbone interact. energy: -1.863 local terms energy: -222.507796 where: bonds (distance) C4'-P energy: -47.372 bonds (distance) P-C4' energy: -48.665 flat angles C4'-P-C4' energy: -43.611 flat angles P-C4'-P energy: -33.725 tors. eta vs tors. theta energy: -49.134 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: 9 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -794.611739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.611739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.811739 (E_RNA) where: Base-Base interactions energy: -412.830 where: short stacking energy: -186.343 Base-Backbone interact. energy: -1.298 local terms energy: -243.684171 where: bonds (distance) C4'-P energy: -53.271 bonds (distance) P-C4' energy: -49.968 flat angles C4'-P-C4' energy: -54.370 flat angles P-C4'-P energy: -32.980 tors. eta vs tors. theta energy: -53.094 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: 10, replica: 3 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -747.087453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.087453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.887453 (E_RNA) where: Base-Base interactions energy: -396.935 where: short stacking energy: -161.236 Base-Backbone interact. energy: -0.126 local terms energy: -216.827194 where: bonds (distance) C4'-P energy: -49.100 bonds (distance) P-C4' energy: -55.981 flat angles C4'-P-C4' energy: -41.595 flat angles P-C4'-P energy: -25.812 tors. eta vs tors. theta energy: -44.340 Dist. restrs. and SS energy: -133.200 (S_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: 417 Temperature: 0.900000 Total energy: -1077.510803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.510803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.110803 (E_RNA) where: Base-Base interactions energy: -638.669 where: short stacking energy: -265.495 Base-Backbone interact. energy: -1.986 local terms energy: -305.455446 where: bonds (distance) C4'-P energy: -56.215 bonds (distance) P-C4' energy: -60.459 flat angles C4'-P-C4' energy: -65.260 flat angles P-C4'-P energy: -42.596 tors. eta vs tors. theta energy: -80.925 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: 2, replica: 5 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -1040.929506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.929506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.129506 (E_RNA) where: Base-Base interactions energy: -616.787 where: short stacking energy: -254.812 Base-Backbone interact. energy: -1.819 local terms energy: -285.523467 where: bonds (distance) C4'-P energy: -59.913 bonds (distance) P-C4' energy: -51.516 flat angles C4'-P-C4' energy: -59.545 flat angles P-C4'-P energy: -43.920 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: 3, replica: 7 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -1027.140865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.140865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.340865 (E_RNA) where: Base-Base interactions energy: -614.375 where: short stacking energy: -246.070 Base-Backbone interact. energy: 1.715 local terms energy: -277.681013 where: bonds (distance) C4'-P energy: -57.182 bonds (distance) P-C4' energy: -45.707 flat angles C4'-P-C4' energy: -58.767 flat angles P-C4'-P energy: -43.856 tors. eta vs tors. theta energy: -72.169 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: 4, replica: 4 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -1020.904873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.904873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.904873 (E_RNA) where: Base-Base interactions energy: -637.869 where: short stacking energy: -231.396 Base-Backbone interact. energy: -1.721 local terms energy: -246.314657 where: bonds (distance) C4'-P energy: -37.726 bonds (distance) P-C4' energy: -53.410 flat angles C4'-P-C4' energy: -54.831 flat angles P-C4'-P energy: -40.641 tors. eta vs tors. theta energy: -59.707 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: 5, replica: 8 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -868.864885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.864885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.664885 (E_RNA) where: Base-Base interactions energy: -477.218 where: short stacking energy: -215.715 Base-Backbone interact. energy: -1.768 local terms energy: -256.678938 where: bonds (distance) C4'-P energy: -41.444 bonds (distance) P-C4' energy: -58.872 flat angles C4'-P-C4' energy: -59.598 flat angles P-C4'-P energy: -38.597 tors. eta vs tors. theta energy: -58.167 Dist. restrs. and SS energy: -133.200 (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: 417 Temperature: 1.150000 Total energy: -868.314176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.314176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.914176 (E_RNA) where: Base-Base interactions energy: -486.710 where: short stacking energy: -219.954 Base-Backbone interact. energy: -2.352 local terms energy: -247.852391 where: bonds (distance) C4'-P energy: -45.518 bonds (distance) P-C4' energy: -43.335 flat angles C4'-P-C4' energy: -55.929 flat angles P-C4'-P energy: -38.401 tors. eta vs tors. theta energy: -64.670 Dist. restrs. and SS energy: -131.400 (S_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: 417 Temperature: 1.200000 Total energy: -822.500323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.500323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.500323 (E_RNA) where: Base-Base interactions energy: -448.761 where: short stacking energy: -213.690 Base-Backbone interact. energy: -0.545 local terms energy: -238.194012 where: bonds (distance) C4'-P energy: -45.072 bonds (distance) P-C4' energy: -47.890 flat angles C4'-P-C4' energy: -56.323 flat angles P-C4'-P energy: -28.828 tors. eta vs tors. theta energy: -60.081 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: 8, replica: 2 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -784.069091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.069091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.869091 (E_RNA) where: Base-Base interactions energy: -409.905 where: short stacking energy: -176.543 Base-Backbone interact. energy: -0.557 local terms energy: -240.407334 where: bonds (distance) C4'-P energy: -56.087 bonds (distance) P-C4' energy: -45.487 flat angles C4'-P-C4' energy: -49.298 flat angles P-C4'-P energy: -35.597 tors. eta vs tors. theta energy: -53.939 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -769.666544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.666544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.266544 (E_RNA) where: Base-Base interactions energy: -427.497 where: short stacking energy: -192.898 Base-Backbone interact. energy: 0.196 local terms energy: -210.965217 where: bonds (distance) C4'-P energy: -42.408 bonds (distance) P-C4' energy: -47.668 flat angles C4'-P-C4' energy: -44.358 flat angles P-C4'-P energy: -19.436 tors. eta vs tors. theta energy: -57.095 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -718.981291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.981291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.781291 (E_RNA) where: Base-Base interactions energy: -391.868 where: short stacking energy: -171.442 Base-Backbone interact. energy: -0.823 local terms energy: -193.089579 where: bonds (distance) C4'-P energy: -46.179 bonds (distance) P-C4' energy: -34.925 flat angles C4'-P-C4' energy: -49.933 flat angles P-C4'-P energy: -32.266 tors. eta vs tors. theta energy: -29.786 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: 1, replica: 1 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -1092.284229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.284229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.284229 (E_RNA) where: Base-Base interactions energy: -654.453 where: short stacking energy: -270.801 Base-Backbone interact. energy: -1.144 local terms energy: -301.687111 where: bonds (distance) C4'-P energy: -61.849 bonds (distance) P-C4' energy: -53.989 flat angles C4'-P-C4' energy: -65.075 flat angles P-C4'-P energy: -42.126 tors. eta vs tors. theta energy: -78.648 Dist. restrs. and SS energy: -135.000 (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: 418 Temperature: 0.950000 Total energy: -1045.957764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.957764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.157764 (E_RNA) where: Base-Base interactions energy: -603.378 where: short stacking energy: -272.897 Base-Backbone interact. energy: -0.639 local terms energy: -305.140732 where: bonds (distance) C4'-P energy: -53.003 bonds (distance) P-C4' energy: -58.670 flat angles C4'-P-C4' energy: -65.817 flat angles P-C4'-P energy: -48.520 tors. eta vs tors. theta energy: -79.131 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: 3, replica: 4 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -1055.438082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.438082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.238082 (E_RNA) where: Base-Base interactions energy: -640.506 where: short stacking energy: -246.965 Base-Backbone interact. energy: -3.098 local terms energy: -278.634934 where: bonds (distance) C4'-P energy: -47.265 bonds (distance) P-C4' energy: -57.946 flat angles C4'-P-C4' energy: -56.887 flat angles P-C4'-P energy: -44.544 tors. eta vs tors. theta energy: -71.993 Dist. restrs. and SS energy: -133.200 (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: 418 Temperature: 1.050000 Total energy: -1004.278694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.278694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.278694 (E_RNA) where: Base-Base interactions energy: -594.880 where: short stacking energy: -243.073 Base-Backbone interact. energy: -0.667 local terms energy: -273.732143 where: bonds (distance) C4'-P energy: -57.361 bonds (distance) P-C4' energy: -53.584 flat angles C4'-P-C4' energy: -58.604 flat angles P-C4'-P energy: -38.906 tors. eta vs tors. theta energy: -65.277 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: 5, replica: 6 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -906.291473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.291473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.491473 (E_RNA) where: Base-Base interactions energy: -509.642 where: short stacking energy: -227.914 Base-Backbone interact. energy: 0.691 local terms energy: -260.539528 where: bonds (distance) C4'-P energy: -49.740 bonds (distance) P-C4' energy: -50.313 flat angles C4'-P-C4' energy: -59.330 flat angles P-C4'-P energy: -41.761 tors. eta vs tors. theta energy: -59.396 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: 8 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -845.621484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.621484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.221484 (E_RNA) where: Base-Base interactions energy: -486.614 where: short stacking energy: -206.643 Base-Backbone interact. energy: -0.730 local terms energy: -226.877891 where: bonds (distance) C4'-P energy: -40.107 bonds (distance) P-C4' energy: -43.741 flat angles C4'-P-C4' energy: -56.767 flat angles P-C4'-P energy: -36.230 tors. eta vs tors. theta energy: -50.032 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: 7, replica: 10 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -826.599975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.599975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.399975 (E_RNA) where: Base-Base interactions energy: -445.208 where: short stacking energy: -209.937 Base-Backbone interact. energy: -0.621 local terms energy: -247.570854 where: bonds (distance) C4'-P energy: -54.461 bonds (distance) P-C4' energy: -57.924 flat angles C4'-P-C4' energy: -48.785 flat angles P-C4'-P energy: -37.719 tors. eta vs tors. theta energy: -48.681 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: 8, replica: 2 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -822.739940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.739940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.739940 (E_RNA) where: Base-Base interactions energy: -460.536 where: short stacking energy: -207.360 Base-Backbone interact. energy: 0.731 local terms energy: -227.935061 where: bonds (distance) C4'-P energy: -52.612 bonds (distance) P-C4' energy: -34.608 flat angles C4'-P-C4' energy: -46.903 flat angles P-C4'-P energy: -32.804 tors. eta vs tors. theta energy: -61.007 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -758.975907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.975907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.775907 (E_RNA) where: Base-Base interactions energy: -387.283 where: short stacking energy: -160.895 Base-Backbone interact. energy: 0.143 local terms energy: -238.635203 where: bonds (distance) C4'-P energy: -49.914 bonds (distance) P-C4' energy: -55.615 flat angles C4'-P-C4' energy: -55.721 flat angles P-C4'-P energy: -40.017 tors. eta vs tors. theta energy: -37.368 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: 10, replica: 9 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -749.571135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.571135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.371135 (E_RNA) where: Base-Base interactions energy: -398.458 where: short stacking energy: -175.688 Base-Backbone interact. energy: -2.116 local terms energy: -215.796641 where: bonds (distance) C4'-P energy: -41.950 bonds (distance) P-C4' energy: -44.469 flat angles C4'-P-C4' energy: -51.371 flat angles P-C4'-P energy: -37.035 tors. eta vs tors. theta energy: -40.972 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: 1, replica: 1 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -1097.088501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.088501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.288501 (E_RNA) where: Base-Base interactions energy: -670.995 where: short stacking energy: -256.302 Base-Backbone interact. energy: -2.147 local terms energy: -287.146176 where: bonds (distance) C4'-P energy: -53.745 bonds (distance) P-C4' energy: -57.692 flat angles C4'-P-C4' energy: -62.575 flat angles P-C4'-P energy: -35.147 tors. eta vs tors. theta energy: -77.987 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -1056.851937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.851937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.851937 (E_RNA) where: Base-Base interactions energy: -636.475 where: short stacking energy: -242.668 Base-Backbone interact. energy: 0.284 local terms energy: -285.660794 where: bonds (distance) C4'-P energy: -55.415 bonds (distance) P-C4' energy: -56.205 flat angles C4'-P-C4' energy: -59.020 flat angles P-C4'-P energy: -46.339 tors. eta vs tors. theta energy: -68.682 Dist. restrs. and SS energy: -135.000 (S_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: 419 Temperature: 1.000000 Total energy: -1068.820183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.820183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.020183 (E_RNA) where: Base-Base interactions energy: -640.147 where: short stacking energy: -252.007 Base-Backbone interact. energy: -1.054 local terms energy: -290.818863 where: bonds (distance) C4'-P energy: -53.378 bonds (distance) P-C4' energy: -57.247 flat angles C4'-P-C4' energy: -62.371 flat angles P-C4'-P energy: -37.641 tors. eta vs tors. theta energy: -80.181 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: 4, replica: 7 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -1010.087640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.087640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.287640 (E_RNA) where: Base-Base interactions energy: -603.833 where: short stacking energy: -254.812 Base-Backbone interact. energy: -0.314 local terms energy: -269.140652 where: bonds (distance) C4'-P energy: -47.937 bonds (distance) P-C4' energy: -48.664 flat angles C4'-P-C4' energy: -53.804 flat angles P-C4'-P energy: -38.277 tors. eta vs tors. theta energy: -80.459 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: 5, replica: 6 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -897.356510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.356510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.356510 (E_RNA) where: Base-Base interactions energy: -513.866 where: short stacking energy: -211.237 Base-Backbone interact. energy: 1.961 local terms energy: -250.451838 where: bonds (distance) C4'-P energy: -45.196 bonds (distance) P-C4' energy: -52.626 flat angles C4'-P-C4' energy: -56.482 flat angles P-C4'-P energy: -44.183 tors. eta vs tors. theta energy: -51.965 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: 6, replica: 8 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -854.017185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.017185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.017185 (E_RNA) where: Base-Base interactions energy: -484.356 where: short stacking energy: -205.281 Base-Backbone interact. energy: -0.766 local terms energy: -233.895159 where: bonds (distance) C4'-P energy: -41.632 bonds (distance) P-C4' energy: -45.721 flat angles C4'-P-C4' energy: -50.663 flat angles P-C4'-P energy: -37.637 tors. eta vs tors. theta energy: -58.243 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: 7, replica: 10 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -805.061332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.061332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.861332 (E_RNA) where: Base-Base interactions energy: -443.317 where: short stacking energy: -188.021 Base-Backbone interact. energy: -0.518 local terms energy: -228.026071 where: bonds (distance) C4'-P energy: -61.330 bonds (distance) P-C4' energy: -48.237 flat angles C4'-P-C4' energy: -41.526 flat angles P-C4'-P energy: -27.169 tors. eta vs tors. theta energy: -49.765 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: 8, replica: 3 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -792.266464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.266464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.666464 (E_RNA) where: Base-Base interactions energy: -418.674 where: short stacking energy: -166.504 Base-Backbone interact. energy: -1.784 local terms energy: -242.208309 where: bonds (distance) C4'-P energy: -52.847 bonds (distance) P-C4' energy: -60.021 flat angles C4'-P-C4' energy: -45.618 flat angles P-C4'-P energy: -37.848 tors. eta vs tors. theta energy: -45.874 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -784.468184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.468184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.868184 (E_RNA) where: Base-Base interactions energy: -422.268 where: short stacking energy: -175.480 Base-Backbone interact. energy: -0.474 local terms energy: -232.125990 where: bonds (distance) C4'-P energy: -38.942 bonds (distance) P-C4' energy: -47.365 flat angles C4'-P-C4' energy: -56.868 flat angles P-C4'-P energy: -39.554 tors. eta vs tors. theta energy: -49.397 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: 9 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -756.633116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.633116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.633116 (E_RNA) where: Base-Base interactions energy: -411.365 where: short stacking energy: -162.357 Base-Backbone interact. energy: 5.156 local terms energy: -215.424353 where: bonds (distance) C4'-P energy: -43.082 bonds (distance) P-C4' energy: -50.455 flat angles C4'-P-C4' energy: -47.251 flat angles P-C4'-P energy: -30.321 tors. eta vs tors. theta energy: -44.315 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: 1, replica: 1 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -1091.157013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.157013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.357013 (E_RNA) where: Base-Base interactions energy: -661.655 where: short stacking energy: -262.947 Base-Backbone interact. energy: -0.810 local terms energy: -291.891940 where: bonds (distance) C4'-P energy: -51.697 bonds (distance) P-C4' energy: -55.372 flat angles C4'-P-C4' energy: -64.227 flat angles P-C4'-P energy: -44.351 tors. eta vs tors. theta energy: -76.245 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: 4 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -1043.719400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.719400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.919400 (E_RNA) where: Base-Base interactions energy: -631.142 where: short stacking energy: -245.970 Base-Backbone interact. energy: 0.937 local terms energy: -276.714633 where: bonds (distance) C4'-P energy: -42.757 bonds (distance) P-C4' energy: -53.306 flat angles C4'-P-C4' energy: -68.672 flat angles P-C4'-P energy: -42.055 tors. eta vs tors. theta energy: -69.924 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: 3, replica: 5 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -1037.562215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.562215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.762215 (E_RNA) where: Base-Base interactions energy: -599.041 where: short stacking energy: -254.075 Base-Backbone interact. energy: -0.571 local terms energy: -301.150110 where: bonds (distance) C4'-P energy: -53.358 bonds (distance) P-C4' energy: -63.401 flat angles C4'-P-C4' energy: -65.929 flat angles P-C4'-P energy: -41.103 tors. eta vs tors. theta energy: -77.359 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: 4, replica: 7 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -1010.192972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.192972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.392972 (E_RNA) where: Base-Base interactions energy: -598.128 where: short stacking energy: -248.162 Base-Backbone interact. energy: 2.368 local terms energy: -277.633232 where: bonds (distance) C4'-P energy: -53.616 bonds (distance) P-C4' energy: -48.971 flat angles C4'-P-C4' energy: -61.161 flat angles P-C4'-P energy: -37.600 tors. eta vs tors. theta energy: -76.285 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: 5, replica: 8 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -839.756889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.756889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.756889 (E_RNA) where: Base-Base interactions energy: -450.482 where: short stacking energy: -204.372 Base-Backbone interact. energy: -0.453 local terms energy: -253.821913 where: bonds (distance) C4'-P energy: -54.763 bonds (distance) P-C4' energy: -49.816 flat angles C4'-P-C4' energy: -52.970 flat angles P-C4'-P energy: -40.626 tors. eta vs tors. theta energy: -55.647 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: 6, replica: 6 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -884.702823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.702823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.302823 (E_RNA) where: Base-Base interactions energy: -503.362 where: short stacking energy: -218.653 Base-Backbone interact. energy: 0.431 local terms energy: -250.371643 where: bonds (distance) C4'-P energy: -56.139 bonds (distance) P-C4' energy: -50.057 flat angles C4'-P-C4' energy: -51.820 flat angles P-C4'-P energy: -36.117 tors. eta vs tors. theta energy: -56.239 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -817.681139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.681139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.681139 (E_RNA) where: Base-Base interactions energy: -448.654 where: short stacking energy: -188.950 Base-Backbone interact. energy: 0.863 local terms energy: -234.890711 where: bonds (distance) C4'-P energy: -45.225 bonds (distance) P-C4' energy: -50.992 flat angles C4'-P-C4' energy: -53.349 flat angles P-C4'-P energy: -39.783 tors. eta vs tors. theta energy: -45.541 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: 10 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -787.813860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.813860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.813860 (E_RNA) where: Base-Base interactions energy: -421.463 where: short stacking energy: -167.145 Base-Backbone interact. energy: -0.383 local terms energy: -230.968394 where: bonds (distance) C4'-P energy: -44.571 bonds (distance) P-C4' energy: -55.831 flat angles C4'-P-C4' energy: -50.242 flat angles P-C4'-P energy: -37.290 tors. eta vs tors. theta energy: -43.034 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: 9, replica: 2 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -773.853641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.853641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.653641 (E_RNA) where: Base-Base interactions energy: -419.233 where: short stacking energy: -193.930 Base-Backbone interact. energy: -1.043 local terms energy: -220.377972 where: bonds (distance) C4'-P energy: -43.047 bonds (distance) P-C4' energy: -52.895 flat angles C4'-P-C4' energy: -46.757 flat angles P-C4'-P energy: -24.776 tors. eta vs tors. theta energy: -52.904 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: 10, replica: 9 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -733.158709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.158709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.358709 (E_RNA) where: Base-Base interactions energy: -407.419 where: short stacking energy: -181.389 Base-Backbone interact. energy: 3.115 local terms energy: -201.055104 where: bonds (distance) C4'-P energy: -44.543 bonds (distance) P-C4' energy: -40.762 flat angles C4'-P-C4' energy: -46.935 flat angles P-C4'-P energy: -27.547 tors. eta vs tors. theta energy: -41.268 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: 1 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -1089.452854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.452854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.652854 (E_RNA) where: Base-Base interactions energy: -660.421 where: short stacking energy: -267.076 Base-Backbone interact. energy: 0.630 local terms energy: -292.862536 where: bonds (distance) C4'-P energy: -52.255 bonds (distance) P-C4' energy: -60.283 flat angles C4'-P-C4' energy: -59.409 flat angles P-C4'-P energy: -43.181 tors. eta vs tors. theta energy: -77.735 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: 2, replica: 5 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -1049.180091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.180091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.180091 (E_RNA) where: Base-Base interactions energy: -625.959 where: short stacking energy: -263.844 Base-Backbone interact. energy: -0.707 local terms energy: -287.514236 where: bonds (distance) C4'-P energy: -57.761 bonds (distance) P-C4' energy: -54.773 flat angles C4'-P-C4' energy: -63.429 flat angles P-C4'-P energy: -33.210 tors. eta vs tors. theta energy: -78.341 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: 3, replica: 4 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -1027.597001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.597001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.397001 (E_RNA) where: Base-Base interactions energy: -602.092 where: short stacking energy: -233.104 Base-Backbone interact. energy: -5.162 local terms energy: -287.142582 where: bonds (distance) C4'-P energy: -54.574 bonds (distance) P-C4' energy: -57.605 flat angles C4'-P-C4' energy: -62.146 flat angles P-C4'-P energy: -37.231 tors. eta vs tors. theta energy: -75.586 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: 4, replica: 7 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -996.270162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.270162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.470162 (E_RNA) where: Base-Base interactions energy: -594.770 where: short stacking energy: -247.219 Base-Backbone interact. energy: -1.162 local terms energy: -263.538386 where: bonds (distance) C4'-P energy: -43.822 bonds (distance) P-C4' energy: -48.266 flat angles C4'-P-C4' energy: -60.597 flat angles P-C4'-P energy: -36.513 tors. eta vs tors. theta energy: -74.340 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: 5, replica: 8 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -861.109765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.109765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.109765 (E_RNA) where: Base-Base interactions energy: -480.756 where: short stacking energy: -209.084 Base-Backbone interact. energy: -1.381 local terms energy: -243.973254 where: bonds (distance) C4'-P energy: -51.065 bonds (distance) P-C4' energy: -44.102 flat angles C4'-P-C4' energy: -48.370 flat angles P-C4'-P energy: -42.768 tors. eta vs tors. theta energy: -57.668 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: 6, replica: 6 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -880.892692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.892692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.092692 (E_RNA) where: Base-Base interactions energy: -482.126 where: short stacking energy: -198.994 Base-Backbone interact. energy: -0.004 local terms energy: -261.963093 where: bonds (distance) C4'-P energy: -55.390 bonds (distance) P-C4' energy: -50.736 flat angles C4'-P-C4' energy: -58.106 flat angles P-C4'-P energy: -41.505 tors. eta vs tors. theta energy: -56.226 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: 7, replica: 3 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -812.143459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.143459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.143459 (E_RNA) where: Base-Base interactions energy: -429.217 where: short stacking energy: -204.592 Base-Backbone interact. energy: 4.536 local terms energy: -252.462716 where: bonds (distance) C4'-P energy: -48.976 bonds (distance) P-C4' energy: -53.516 flat angles C4'-P-C4' energy: -57.073 flat angles P-C4'-P energy: -38.233 tors. eta vs tors. theta energy: -54.666 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: 8, replica: 10 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -801.310913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.310913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.110913 (E_RNA) where: Base-Base interactions energy: -417.267 where: short stacking energy: -190.285 Base-Backbone interact. energy: -0.360 local terms energy: -250.484024 where: bonds (distance) C4'-P energy: -51.786 bonds (distance) P-C4' energy: -53.474 flat angles C4'-P-C4' energy: -57.791 flat angles P-C4'-P energy: -29.160 tors. eta vs tors. theta energy: -58.274 Dist. restrs. and SS energy: -133.200 (S_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: 421 Temperature: 1.300000 Total energy: -771.939350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.939350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.739350 (E_RNA) where: Base-Base interactions energy: -403.548 where: short stacking energy: -176.426 Base-Backbone interact. energy: -1.581 local terms energy: -233.610213 where: bonds (distance) C4'-P energy: -53.999 bonds (distance) P-C4' energy: -41.225 flat angles C4'-P-C4' energy: -54.444 flat angles P-C4'-P energy: -35.993 tors. eta vs tors. theta energy: -47.949 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: 10, replica: 9 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -765.317546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.317546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.317546 (E_RNA) where: Base-Base interactions energy: -397.253 where: short stacking energy: -161.470 Base-Backbone interact. energy: -1.278 local terms energy: -231.786741 where: bonds (distance) C4'-P energy: -53.793 bonds (distance) P-C4' energy: -51.300 flat angles C4'-P-C4' energy: -53.748 flat angles P-C4'-P energy: -29.102 tors. eta vs tors. theta energy: -43.843 Dist. restrs. and SS energy: -135.000 (S_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: 422 Temperature: 0.900000 Total energy: -1104.667159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.667159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.867159 (E_RNA) where: Base-Base interactions energy: -665.545 where: short stacking energy: -271.465 Base-Backbone interact. energy: 1.934 local terms energy: -304.256115 where: bonds (distance) C4'-P energy: -55.162 bonds (distance) P-C4' energy: -61.614 flat angles C4'-P-C4' energy: -62.588 flat angles P-C4'-P energy: -43.993 tors. eta vs tors. theta energy: -80.898 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: 2, replica: 5 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -1052.013416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.013416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.013416 (E_RNA) where: Base-Base interactions energy: -620.895 where: short stacking energy: -262.949 Base-Backbone interact. energy: -0.882 local terms energy: -295.236529 where: bonds (distance) C4'-P energy: -55.762 bonds (distance) P-C4' energy: -59.696 flat angles C4'-P-C4' energy: -63.485 flat angles P-C4'-P energy: -34.947 tors. eta vs tors. theta energy: -81.347 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: 3, replica: 4 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -1049.738975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.738975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.938975 (E_RNA) where: Base-Base interactions energy: -633.805 where: short stacking energy: -247.270 Base-Backbone interact. energy: 0.730 local terms energy: -279.864378 where: bonds (distance) C4'-P energy: -56.442 bonds (distance) P-C4' energy: -53.922 flat angles C4'-P-C4' energy: -55.461 flat angles P-C4'-P energy: -42.264 tors. eta vs tors. theta energy: -71.774 Dist. restrs. and SS energy: -136.800 (S_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: 422 Temperature: 1.050000 Total energy: -991.653322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.653322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.653322 (E_RNA) where: Base-Base interactions energy: -581.566 where: short stacking energy: -241.561 Base-Backbone interact. energy: 2.243 local terms energy: -277.330338 where: bonds (distance) C4'-P energy: -55.976 bonds (distance) P-C4' energy: -47.920 flat angles C4'-P-C4' energy: -62.047 flat angles P-C4'-P energy: -34.366 tors. eta vs tors. theta energy: -77.021 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: 5, replica: 6 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -887.658518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.658518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.258518 (E_RNA) where: Base-Base interactions energy: -515.102 where: short stacking energy: -220.875 Base-Backbone interact. energy: -1.305 local terms energy: -239.851638 where: bonds (distance) C4'-P energy: -46.974 bonds (distance) P-C4' energy: -45.902 flat angles C4'-P-C4' energy: -54.349 flat angles P-C4'-P energy: -27.856 tors. eta vs tors. theta energy: -64.772 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: 6, replica: 8 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -833.505325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.505325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.705325 (E_RNA) where: Base-Base interactions energy: -469.912 where: short stacking energy: -205.555 Base-Backbone interact. energy: -0.682 local terms energy: -226.110915 where: bonds (distance) C4'-P energy: -39.198 bonds (distance) P-C4' energy: -46.556 flat angles C4'-P-C4' energy: -52.866 flat angles P-C4'-P energy: -31.586 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: 7, replica: 10 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -823.400728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.400728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.000728 (E_RNA) where: Base-Base interactions energy: -444.761 where: short stacking energy: -198.385 Base-Backbone interact. energy: 0.326 local terms energy: -247.565623 where: bonds (distance) C4'-P energy: -46.102 bonds (distance) P-C4' energy: -56.877 flat angles C4'-P-C4' energy: -59.059 flat angles P-C4'-P energy: -32.507 tors. eta vs tors. theta energy: -53.021 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -781.138091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.138091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.938091 (E_RNA) where: Base-Base interactions energy: -427.893 where: short stacking energy: -179.617 Base-Backbone interact. energy: 2.298 local terms energy: -222.343265 where: bonds (distance) C4'-P energy: -34.519 bonds (distance) P-C4' energy: -44.592 flat angles C4'-P-C4' energy: -62.172 flat angles P-C4'-P energy: -29.515 tors. eta vs tors. theta energy: -51.544 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: 9, replica: 9 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -778.191682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.191682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.791682 (E_RNA) where: Base-Base interactions energy: -423.563 where: short stacking energy: -182.886 Base-Backbone interact. energy: -1.729 local terms energy: -221.499294 where: bonds (distance) C4'-P energy: -52.263 bonds (distance) P-C4' energy: -46.945 flat angles C4'-P-C4' energy: -46.352 flat angles P-C4'-P energy: -28.264 tors. eta vs tors. theta energy: -47.676 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: 10, replica: 2 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -724.270458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.270458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.070458 (E_RNA) where: Base-Base interactions energy: -402.266 where: short stacking energy: -183.333 Base-Backbone interact. energy: -1.486 local terms energy: -187.317702 where: bonds (distance) C4'-P energy: -36.187 bonds (distance) P-C4' energy: -34.400 flat angles C4'-P-C4' energy: -43.430 flat angles P-C4'-P energy: -29.085 tors. eta vs tors. theta energy: -44.216 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: 1, replica: 1 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -1075.835918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.835918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.035918 (E_RNA) where: Base-Base interactions energy: -636.632 where: short stacking energy: -254.539 Base-Backbone interact. energy: -0.547 local terms energy: -301.856980 where: bonds (distance) C4'-P energy: -56.015 bonds (distance) P-C4' energy: -64.061 flat angles C4'-P-C4' energy: -59.703 flat angles P-C4'-P energy: -45.417 tors. eta vs tors. theta energy: -76.662 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: 2, replica: 5 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -1046.868811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.868811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.068811 (E_RNA) where: Base-Base interactions energy: -625.909 where: short stacking energy: -258.548 Base-Backbone interact. energy: -0.728 local terms energy: -283.432384 where: bonds (distance) C4'-P energy: -48.588 bonds (distance) P-C4' energy: -45.709 flat angles C4'-P-C4' energy: -65.254 flat angles P-C4'-P energy: -43.139 tors. eta vs tors. theta energy: -80.742 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: 3, replica: 4 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -1029.963670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.963670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.763670 (E_RNA) where: Base-Base interactions energy: -637.205 where: short stacking energy: -251.078 Base-Backbone interact. energy: 4.574 local terms energy: -264.132793 where: bonds (distance) C4'-P energy: -49.523 bonds (distance) P-C4' energy: -46.480 flat angles C4'-P-C4' energy: -62.861 flat angles P-C4'-P energy: -34.671 tors. eta vs tors. theta energy: -70.597 Dist. restrs. and SS energy: -133.200 (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: 423 Temperature: 1.050000 Total energy: -983.922875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.922875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.122875 (E_RNA) where: Base-Base interactions energy: -582.927 where: short stacking energy: -242.245 Base-Backbone interact. energy: -0.702 local terms energy: -263.493913 where: bonds (distance) C4'-P energy: -46.560 bonds (distance) P-C4' energy: -52.043 flat angles C4'-P-C4' energy: -60.485 flat angles P-C4'-P energy: -40.091 tors. eta vs tors. theta energy: -64.316 Dist. restrs. and SS energy: -136.800 (S_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: 423 Temperature: 1.100000 Total energy: -892.763282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.763282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.763282 (E_RNA) where: Base-Base interactions energy: -510.777 where: short stacking energy: -197.369 Base-Backbone interact. energy: -0.995 local terms energy: -245.991045 where: bonds (distance) C4'-P energy: -58.733 bonds (distance) P-C4' energy: -43.514 flat angles C4'-P-C4' energy: -60.061 flat angles P-C4'-P energy: -33.961 tors. eta vs tors. theta energy: -49.723 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: 6, replica: 10 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -836.586976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.586976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.786976 (E_RNA) where: Base-Base interactions energy: -459.350 where: short stacking energy: -200.520 Base-Backbone interact. energy: 0.264 local terms energy: -240.700541 where: bonds (distance) C4'-P energy: -46.222 bonds (distance) P-C4' energy: -51.844 flat angles C4'-P-C4' energy: -61.009 flat angles P-C4'-P energy: -28.400 tors. eta vs tors. theta energy: -53.226 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: 7, replica: 8 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -876.205859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.205859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.205859 (E_RNA) where: Base-Base interactions energy: -468.671 where: short stacking energy: -209.782 Base-Backbone interact. energy: -2.243 local terms energy: -270.291571 where: bonds (distance) C4'-P energy: -49.892 bonds (distance) P-C4' energy: -55.394 flat angles C4'-P-C4' energy: -54.627 flat angles P-C4'-P energy: -43.452 tors. eta vs tors. theta energy: -66.926 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -803.681511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.681511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.681511 (E_RNA) where: Base-Base interactions energy: -434.234 where: short stacking energy: -188.064 Base-Backbone interact. energy: -0.739 local terms energy: -233.708465 where: bonds (distance) C4'-P energy: -44.815 bonds (distance) P-C4' energy: -47.219 flat angles C4'-P-C4' energy: -51.456 flat angles P-C4'-P energy: -31.393 tors. eta vs tors. theta energy: -58.825 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: 9, replica: 9 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -771.296677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.296677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.296677 (E_RNA) where: Base-Base interactions energy: -411.299 where: short stacking energy: -178.786 Base-Backbone interact. energy: -1.262 local terms energy: -223.736140 where: bonds (distance) C4'-P energy: -39.620 bonds (distance) P-C4' energy: -50.710 flat angles C4'-P-C4' energy: -50.057 flat angles P-C4'-P energy: -33.226 tors. eta vs tors. theta energy: -50.123 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: 10, replica: 2 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -738.556347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.556347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.556347 (E_RNA) where: Base-Base interactions energy: -405.324 where: short stacking energy: -181.624 Base-Backbone interact. energy: 2.892 local terms energy: -201.124259 where: bonds (distance) C4'-P energy: -42.610 bonds (distance) P-C4' energy: -49.139 flat angles C4'-P-C4' energy: -46.948 flat angles P-C4'-P energy: -20.594 tors. eta vs tors. theta energy: -41.833 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: 1, replica: 5 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -1080.498502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.498502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.698502 (E_RNA) where: Base-Base interactions energy: -636.420 where: short stacking energy: -274.577 Base-Backbone interact. energy: 0.213 local terms energy: -307.491548 where: bonds (distance) C4'-P energy: -58.788 bonds (distance) P-C4' energy: -54.056 flat angles C4'-P-C4' energy: -58.324 flat angles P-C4'-P energy: -49.063 tors. eta vs tors. theta energy: -87.260 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: 2, replica: 1 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -1047.803869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.803869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.803869 (E_RNA) where: Base-Base interactions energy: -632.293 where: short stacking energy: -255.914 Base-Backbone interact. energy: -0.884 local terms energy: -279.627359 where: bonds (distance) C4'-P energy: -61.072 bonds (distance) P-C4' energy: -54.294 flat angles C4'-P-C4' energy: -50.575 flat angles P-C4'-P energy: -35.341 tors. eta vs tors. theta energy: -78.346 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: 3, replica: 7 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -1019.973312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.973312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.973312 (E_RNA) where: Base-Base interactions energy: -596.242 where: short stacking energy: -258.891 Base-Backbone interact. energy: -1.473 local terms energy: -287.257682 where: bonds (distance) C4'-P energy: -53.317 bonds (distance) P-C4' energy: -60.775 flat angles C4'-P-C4' energy: -58.828 flat angles P-C4'-P energy: -41.810 tors. eta vs tors. theta energy: -72.527 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: 4, replica: 4 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -1007.456180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.456180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.656180 (E_RNA) where: Base-Base interactions energy: -599.056 where: short stacking energy: -256.001 Base-Backbone interact. energy: 6.237 local terms energy: -277.836677 where: bonds (distance) C4'-P energy: -54.337 bonds (distance) P-C4' energy: -53.405 flat angles C4'-P-C4' energy: -61.031 flat angles P-C4'-P energy: -35.303 tors. eta vs tors. theta energy: -73.762 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: 6 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -906.385248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.385248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.385248 (E_RNA) where: Base-Base interactions energy: -498.045 where: short stacking energy: -224.109 Base-Backbone interact. energy: -0.635 local terms energy: -272.705876 where: bonds (distance) C4'-P energy: -49.980 bonds (distance) P-C4' energy: -61.577 flat angles C4'-P-C4' energy: -62.726 flat angles P-C4'-P energy: -35.884 tors. eta vs tors. theta energy: -62.539 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: 6, replica: 10 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -844.179634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.179634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.779634 (E_RNA) where: Base-Base interactions energy: -472.308 where: short stacking energy: -207.899 Base-Backbone interact. energy: -1.543 local terms energy: -238.929133 where: bonds (distance) C4'-P energy: -47.288 bonds (distance) P-C4' energy: -51.845 flat angles C4'-P-C4' energy: -48.991 flat angles P-C4'-P energy: -39.917 tors. eta vs tors. theta energy: -50.889 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -799.184685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.184685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.184685 (E_RNA) where: Base-Base interactions energy: -425.444 where: short stacking energy: -186.816 Base-Backbone interact. energy: -1.009 local terms energy: -237.731510 where: bonds (distance) C4'-P energy: -52.225 bonds (distance) P-C4' energy: -36.791 flat angles C4'-P-C4' energy: -47.821 flat angles P-C4'-P energy: -47.008 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: 8, replica: 8 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -783.788828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.788828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.188828 (E_RNA) where: Base-Base interactions energy: -443.861 where: short stacking energy: -181.073 Base-Backbone interact. energy: 0.038 local terms energy: -210.365241 where: bonds (distance) C4'-P energy: -46.253 bonds (distance) P-C4' energy: -48.936 flat angles C4'-P-C4' energy: -38.473 flat angles P-C4'-P energy: -32.098 tors. eta vs tors. theta energy: -44.605 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: 9 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -770.386798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.386798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.786798 (E_RNA) where: Base-Base interactions energy: -418.038 where: short stacking energy: -183.478 Base-Backbone interact. energy: -0.488 local terms energy: -222.261062 where: bonds (distance) C4'-P energy: -38.535 bonds (distance) P-C4' energy: -48.884 flat angles C4'-P-C4' energy: -53.194 flat angles P-C4'-P energy: -31.701 tors. eta vs tors. theta energy: -49.947 Dist. restrs. and SS energy: -129.600 (S_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: 424 Temperature: 1.350000 Total energy: -721.667192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.667192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.667192 (E_RNA) where: Base-Base interactions energy: -390.969 where: short stacking energy: -169.204 Base-Backbone interact. energy: -0.395 local terms energy: -195.303306 where: bonds (distance) C4'-P energy: -36.973 bonds (distance) P-C4' energy: -54.174 flat angles C4'-P-C4' energy: -42.264 flat angles P-C4'-P energy: -33.134 tors. eta vs tors. theta energy: -28.758 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: 1, replica: 5 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -1088.434522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.434522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.634522 (E_RNA) where: Base-Base interactions energy: -655.975 where: short stacking energy: -275.593 Base-Backbone interact. energy: -1.594 local terms energy: -294.065666 where: bonds (distance) C4'-P energy: -50.232 bonds (distance) P-C4' energy: -52.791 flat angles C4'-P-C4' energy: -61.798 flat angles P-C4'-P energy: -43.902 tors. eta vs tors. theta energy: -85.342 Dist. restrs. and SS energy: -136.800 (S_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: 425 Temperature: 0.950000 Total energy: -1045.375446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.375446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.575446 (E_RNA) where: Base-Base interactions energy: -621.409 where: short stacking energy: -258.228 Base-Backbone interact. energy: 0.042 local terms energy: -287.208316 where: bonds (distance) C4'-P energy: -58.761 bonds (distance) P-C4' energy: -54.568 flat angles C4'-P-C4' energy: -58.486 flat angles P-C4'-P energy: -39.653 tors. eta vs tors. theta energy: -75.741 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: 3, replica: 7 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -1033.466697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.466697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.266697 (E_RNA) where: Base-Base interactions energy: -595.874 where: short stacking energy: -239.249 Base-Backbone interact. energy: -0.925 local terms energy: -303.467617 where: bonds (distance) C4'-P energy: -57.395 bonds (distance) P-C4' energy: -65.084 flat angles C4'-P-C4' energy: -60.444 flat angles P-C4'-P energy: -43.181 tors. eta vs tors. theta energy: -77.364 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: 4, replica: 4 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -981.105948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.105948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.905948 (E_RNA) where: Base-Base interactions energy: -561.278 where: short stacking energy: -223.030 Base-Backbone interact. energy: -1.359 local terms energy: -285.269077 where: bonds (distance) C4'-P energy: -53.358 bonds (distance) P-C4' energy: -56.455 flat angles C4'-P-C4' energy: -66.003 flat angles P-C4'-P energy: -38.384 tors. eta vs tors. theta energy: -71.070 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: 5, replica: 6 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -912.831663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.831663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.031663 (E_RNA) where: Base-Base interactions energy: -511.045 where: short stacking energy: -225.974 Base-Backbone interact. energy: -1.010 local terms energy: -263.977027 where: bonds (distance) C4'-P energy: -55.347 bonds (distance) P-C4' energy: -50.840 flat angles C4'-P-C4' energy: -56.095 flat angles P-C4'-P energy: -42.618 tors. eta vs tors. theta energy: -59.076 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: 6, replica: 10 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -865.500060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.500060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.900060 (E_RNA) where: Base-Base interactions energy: -481.562 where: short stacking energy: -227.508 Base-Backbone interact. energy: 1.117 local terms energy: -255.455162 where: bonds (distance) C4'-P energy: -58.048 bonds (distance) P-C4' energy: -50.025 flat angles C4'-P-C4' energy: -52.810 flat angles P-C4'-P energy: -37.642 tors. eta vs tors. theta energy: -56.929 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: 7, replica: 3 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -829.014049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.014049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.214049 (E_RNA) where: Base-Base interactions energy: -464.641 where: short stacking energy: -206.430 Base-Backbone interact. energy: -1.222 local terms energy: -226.351309 where: bonds (distance) C4'-P energy: -39.381 bonds (distance) P-C4' energy: -49.012 flat angles C4'-P-C4' energy: -51.617 flat angles P-C4'-P energy: -23.688 tors. eta vs tors. theta energy: -62.653 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -785.957765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.957765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.757765 (E_RNA) where: Base-Base interactions energy: -422.154 where: short stacking energy: -191.078 Base-Backbone interact. energy: -0.695 local terms energy: -229.908230 where: bonds (distance) C4'-P energy: -37.585 bonds (distance) P-C4' energy: -46.817 flat angles C4'-P-C4' energy: -49.867 flat angles P-C4'-P energy: -38.191 tors. eta vs tors. theta energy: -57.448 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: 9, replica: 9 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -761.532267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.532267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.532267 (E_RNA) where: Base-Base interactions energy: -396.560 where: short stacking energy: -174.434 Base-Backbone interact. energy: -1.656 local terms energy: -228.316522 where: bonds (distance) C4'-P energy: -45.965 bonds (distance) P-C4' energy: -44.200 flat angles C4'-P-C4' energy: -55.061 flat angles P-C4'-P energy: -31.600 tors. eta vs tors. theta energy: -51.491 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: 10, replica: 2 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -749.645868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.645868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.245868 (E_RNA) where: Base-Base interactions energy: -387.889 where: short stacking energy: -161.194 Base-Backbone interact. energy: -0.394 local terms energy: -229.962398 where: bonds (distance) C4'-P energy: -44.118 bonds (distance) P-C4' energy: -47.093 flat angles C4'-P-C4' energy: -51.246 flat angles P-C4'-P energy: -31.245 tors. eta vs tors. theta energy: -56.260 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: 1, replica: 5 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -1066.250240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.250240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.450240 (E_RNA) where: Base-Base interactions energy: -623.424 where: short stacking energy: -273.766 Base-Backbone interact. energy: -0.957 local terms energy: -305.069649 where: bonds (distance) C4'-P energy: -61.778 bonds (distance) P-C4' energy: -54.425 flat angles C4'-P-C4' energy: -58.088 flat angles P-C4'-P energy: -46.995 tors. eta vs tors. theta energy: -83.783 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: 2, replica: 1 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -1065.193392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.193392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.993392 (E_RNA) where: Base-Base interactions energy: -644.829 where: short stacking energy: -240.105 Base-Backbone interact. energy: -1.953 local terms energy: -285.211712 where: bonds (distance) C4'-P energy: -56.532 bonds (distance) P-C4' energy: -55.662 flat angles C4'-P-C4' energy: -54.904 flat angles P-C4'-P energy: -39.409 tors. eta vs tors. theta energy: -78.705 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: 3, replica: 7 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -1023.743353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.743353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.743353 (E_RNA) where: Base-Base interactions energy: -618.647 where: short stacking energy: -259.778 Base-Backbone interact. energy: -1.264 local terms energy: -277.831989 where: bonds (distance) C4'-P energy: -45.836 bonds (distance) P-C4' energy: -50.950 flat angles C4'-P-C4' energy: -56.274 flat angles P-C4'-P energy: -47.429 tors. eta vs tors. theta energy: -77.344 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -970.152422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.152422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.352422 (E_RNA) where: Base-Base interactions energy: -557.826 where: short stacking energy: -223.835 Base-Backbone interact. energy: -0.677 local terms energy: -274.849148 where: bonds (distance) C4'-P energy: -51.415 bonds (distance) P-C4' energy: -50.987 flat angles C4'-P-C4' energy: -60.733 flat angles P-C4'-P energy: -41.130 tors. eta vs tors. theta energy: -70.585 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: 6 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -908.530495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.530495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.930495 (E_RNA) where: Base-Base interactions energy: -516.934 where: short stacking energy: -229.109 Base-Backbone interact. energy: -1.769 local terms energy: -260.228010 where: bonds (distance) C4'-P energy: -39.486 bonds (distance) P-C4' energy: -53.045 flat angles C4'-P-C4' energy: -60.000 flat angles P-C4'-P energy: -42.691 tors. eta vs tors. theta energy: -65.006 Dist. restrs. and SS energy: -129.600 (S_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: 426 Temperature: 1.150000 Total energy: -857.684853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.684853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.684853 (E_RNA) where: Base-Base interactions energy: -459.135 where: short stacking energy: -193.357 Base-Backbone interact. energy: -0.591 local terms energy: -262.958861 where: bonds (distance) C4'-P energy: -55.411 bonds (distance) P-C4' energy: -55.301 flat angles C4'-P-C4' energy: -61.262 flat angles P-C4'-P energy: -33.916 tors. eta vs tors. theta energy: -57.068 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: 7, replica: 8 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -790.809797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.809797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.809797 (E_RNA) where: Base-Base interactions energy: -417.844 where: short stacking energy: -179.421 Base-Backbone interact. energy: -2.140 local terms energy: -235.825509 where: bonds (distance) C4'-P energy: -46.957 bonds (distance) P-C4' energy: -60.134 flat angles C4'-P-C4' energy: -46.593 flat angles P-C4'-P energy: -37.794 tors. eta vs tors. theta energy: -44.348 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: 8, replica: 3 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -813.179716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.179716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.179716 (E_RNA) where: Base-Base interactions energy: -428.929 where: short stacking energy: -187.573 Base-Backbone interact. energy: 0.731 local terms energy: -249.981277 where: bonds (distance) C4'-P energy: -51.124 bonds (distance) P-C4' energy: -49.869 flat angles C4'-P-C4' energy: -54.521 flat angles P-C4'-P energy: -41.381 tors. eta vs tors. theta energy: -53.086 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: 9, replica: 2 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -770.781907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.781907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.981907 (E_RNA) where: Base-Base interactions energy: -416.119 where: short stacking energy: -171.856 Base-Backbone interact. energy: 0.311 local terms energy: -218.174334 where: bonds (distance) C4'-P energy: -42.382 bonds (distance) P-C4' energy: -43.446 flat angles C4'-P-C4' energy: -44.654 flat angles P-C4'-P energy: -40.098 tors. eta vs tors. theta energy: -47.594 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: 10, replica: 9 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -766.417092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.417092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.617092 (E_RNA) where: Base-Base interactions energy: -408.456 where: short stacking energy: -172.319 Base-Backbone interact. energy: -0.944 local terms energy: -229.217125 where: bonds (distance) C4'-P energy: -43.714 bonds (distance) P-C4' energy: -45.621 flat angles C4'-P-C4' energy: -53.646 flat angles P-C4'-P energy: -35.222 tors. eta vs tors. theta energy: -51.015 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: 427 Temperature: 0.900000 Total energy: -1084.578328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.578328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.778328 (E_RNA) where: Base-Base interactions energy: -656.517 where: short stacking energy: -277.176 Base-Backbone interact. energy: -0.778 local terms energy: -290.482974 where: bonds (distance) C4'-P energy: -54.700 bonds (distance) P-C4' energy: -52.839 flat angles C4'-P-C4' energy: -63.477 flat angles P-C4'-P energy: -35.311 tors. eta vs tors. theta energy: -84.156 Dist. restrs. and SS energy: -136.800 (S_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: 427 Temperature: 0.950000 Total energy: -1078.786944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.786944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.986944 (E_RNA) where: Base-Base interactions energy: -647.070 where: short stacking energy: -269.084 Base-Backbone interact. energy: 1.782 local terms energy: -296.698578 where: bonds (distance) C4'-P energy: -57.437 bonds (distance) P-C4' energy: -53.228 flat angles C4'-P-C4' energy: -64.476 flat angles P-C4'-P energy: -41.310 tors. eta vs tors. theta energy: -80.248 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: 3, replica: 7 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -1021.840343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.840343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.440343 (E_RNA) where: Base-Base interactions energy: -606.472 where: short stacking energy: -241.598 Base-Backbone interact. energy: -0.928 local terms energy: -283.040957 where: bonds (distance) C4'-P energy: -46.912 bonds (distance) P-C4' energy: -61.618 flat angles C4'-P-C4' energy: -59.872 flat angles P-C4'-P energy: -40.538 tors. eta vs tors. theta energy: -74.101 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -971.729390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.729390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.729390 (E_RNA) where: Base-Base interactions energy: -564.879 where: short stacking energy: -207.708 Base-Backbone interact. energy: 1.703 local terms energy: -273.552797 where: bonds (distance) C4'-P energy: -57.464 bonds (distance) P-C4' energy: -60.587 flat angles C4'-P-C4' energy: -61.839 flat angles P-C4'-P energy: -36.483 tors. eta vs tors. theta energy: -57.180 Dist. restrs. and SS energy: -135.000 (S_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: -893.432353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.432353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.432353 (E_RNA) where: Base-Base interactions energy: -485.466 where: short stacking energy: -208.060 Base-Backbone interact. energy: -1.996 local terms energy: -270.969740 where: bonds (distance) C4'-P energy: -54.048 bonds (distance) P-C4' energy: -59.423 flat angles C4'-P-C4' energy: -52.183 flat angles P-C4'-P energy: -39.932 tors. eta vs tors. theta energy: -65.384 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: 6, replica: 10 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -866.939178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.939178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.139178 (E_RNA) where: Base-Base interactions energy: -475.079 where: short stacking energy: -195.745 Base-Backbone interact. energy: -1.108 local terms energy: -253.952032 where: bonds (distance) C4'-P energy: -52.861 bonds (distance) P-C4' energy: -62.963 flat angles C4'-P-C4' energy: -54.529 flat angles P-C4'-P energy: -26.786 tors. eta vs tors. theta energy: -56.813 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: 7, replica: 8 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -814.513424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.513424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.713424 (E_RNA) where: Base-Base interactions energy: -439.207 where: short stacking energy: -185.980 Base-Backbone interact. energy: -1.966 local terms energy: -236.540504 where: bonds (distance) C4'-P energy: -44.351 bonds (distance) P-C4' energy: -54.402 flat angles C4'-P-C4' energy: -53.735 flat angles P-C4'-P energy: -34.032 tors. eta vs tors. theta energy: -50.021 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: 8, replica: 2 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -783.110663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.110663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.110663 (E_RNA) where: Base-Base interactions energy: -430.484 where: short stacking energy: -194.633 Base-Backbone interact. energy: -1.685 local terms energy: -215.941468 where: bonds (distance) C4'-P energy: -43.346 bonds (distance) P-C4' energy: -43.493 flat angles C4'-P-C4' energy: -44.250 flat angles P-C4'-P energy: -32.916 tors. eta vs tors. theta energy: -51.937 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: 9, replica: 3 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -774.690101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.690101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.690101 (E_RNA) where: Base-Base interactions energy: -410.303 where: short stacking energy: -170.434 Base-Backbone interact. energy: -1.189 local terms energy: -228.198182 where: bonds (distance) C4'-P energy: -40.635 bonds (distance) P-C4' energy: -51.387 flat angles C4'-P-C4' energy: -50.977 flat angles P-C4'-P energy: -31.794 tors. eta vs tors. theta energy: -53.405 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: 10, replica: 9 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -746.896469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.896469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.096469 (E_RNA) where: Base-Base interactions energy: -417.281 where: short stacking energy: -175.340 Base-Backbone interact. energy: 6.090 local terms energy: -207.905571 where: bonds (distance) C4'-P energy: -37.390 bonds (distance) P-C4' energy: -23.392 flat angles C4'-P-C4' energy: -57.817 flat angles P-C4'-P energy: -41.738 tors. eta vs tors. theta energy: -47.568 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: -1081.382899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.382899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.582899 (E_RNA) where: Base-Base interactions energy: -639.039 where: short stacking energy: -266.233 Base-Backbone interact. energy: -1.527 local terms energy: -304.017164 where: bonds (distance) C4'-P energy: -61.222 bonds (distance) P-C4' energy: -58.224 flat angles C4'-P-C4' energy: -61.621 flat angles P-C4'-P energy: -42.310 tors. eta vs tors. theta energy: -80.640 Dist. restrs. and SS energy: -136.800 (S_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: 428 Temperature: 0.950000 Total energy: -1074.527152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.527152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.727152 (E_RNA) where: Base-Base interactions energy: -646.311 where: short stacking energy: -246.705 Base-Backbone interact. energy: -2.452 local terms energy: -288.964570 where: bonds (distance) C4'-P energy: -59.263 bonds (distance) P-C4' energy: -56.343 flat angles C4'-P-C4' energy: -57.876 flat angles P-C4'-P energy: -34.886 tors. eta vs tors. theta energy: -80.596 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: 3, replica: 7 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -1036.600801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.600801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.600801 (E_RNA) where: Base-Base interactions energy: -616.802 where: short stacking energy: -254.562 Base-Backbone interact. energy: -2.041 local terms energy: -282.757895 where: bonds (distance) C4'-P energy: -55.709 bonds (distance) P-C4' energy: -50.243 flat angles C4'-P-C4' energy: -57.213 flat angles P-C4'-P energy: -35.116 tors. eta vs tors. theta energy: -84.477 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: 4, replica: 4 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -972.629795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.629795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.629795 (E_RNA) where: Base-Base interactions energy: -564.961 where: short stacking energy: -233.202 Base-Backbone interact. energy: -1.762 local terms energy: -270.907096 where: bonds (distance) C4'-P energy: -51.486 bonds (distance) P-C4' energy: -48.945 flat angles C4'-P-C4' energy: -58.664 flat angles P-C4'-P energy: -46.096 tors. eta vs tors. theta energy: -65.716 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: 6 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -901.209594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.209594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.209594 (E_RNA) where: Base-Base interactions energy: -500.541 where: short stacking energy: -216.429 Base-Backbone interact. energy: -0.283 local terms energy: -265.385591 where: bonds (distance) C4'-P energy: -44.493 bonds (distance) P-C4' energy: -57.592 flat angles C4'-P-C4' energy: -59.635 flat angles P-C4'-P energy: -37.057 tors. eta vs tors. theta energy: -66.609 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: 6, replica: 10 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -867.925701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.925701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.925701 (E_RNA) where: Base-Base interactions energy: -484.356 where: short stacking energy: -215.010 Base-Backbone interact. energy: -0.204 local terms energy: -248.365239 where: bonds (distance) C4'-P energy: -51.751 bonds (distance) P-C4' energy: -55.639 flat angles C4'-P-C4' energy: -49.045 flat angles P-C4'-P energy: -39.196 tors. eta vs tors. theta energy: -52.735 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: 7, replica: 2 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -820.572053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.572053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.572053 (E_RNA) where: Base-Base interactions energy: -451.132 where: short stacking energy: -190.754 Base-Backbone interact. energy: -0.151 local terms energy: -234.289263 where: bonds (distance) C4'-P energy: -48.717 bonds (distance) P-C4' energy: -52.583 flat angles C4'-P-C4' energy: -50.017 flat angles P-C4'-P energy: -34.950 tors. eta vs tors. theta energy: -48.023 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -775.214321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.214321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.614321 (E_RNA) where: Base-Base interactions energy: -422.151 where: short stacking energy: -168.550 Base-Backbone interact. energy: 2.035 local terms energy: -225.498604 where: bonds (distance) C4'-P energy: -53.494 bonds (distance) P-C4' energy: -40.888 flat angles C4'-P-C4' energy: -52.328 flat angles P-C4'-P energy: -34.520 tors. eta vs tors. theta energy: -44.267 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. 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: -760.691400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.691400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.691400 (E_RNA) where: Base-Base interactions energy: -400.626 where: short stacking energy: -151.927 Base-Backbone interact. energy: 0.891 local terms energy: -225.956327 where: bonds (distance) C4'-P energy: -49.749 bonds (distance) P-C4' energy: -57.883 flat angles C4'-P-C4' energy: -46.534 flat angles P-C4'-P energy: -31.748 tors. eta vs tors. theta energy: -40.043 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: 10, replica: 3 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -747.877818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.877818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.877818 (E_RNA) where: Base-Base interactions energy: -401.624 where: short stacking energy: -169.321 Base-Backbone interact. energy: -0.164 local terms energy: -211.089535 where: bonds (distance) C4'-P energy: -44.472 bonds (distance) P-C4' energy: -42.389 flat angles C4'-P-C4' energy: -38.075 flat angles P-C4'-P energy: -40.422 tors. eta vs tors. theta energy: -45.732 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. 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: -1083.296006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.296006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.496006 (E_RNA) where: Base-Base interactions energy: -640.573 where: short stacking energy: -269.602 Base-Backbone interact. energy: -1.621 local terms energy: -304.302012 where: bonds (distance) C4'-P energy: -57.327 bonds (distance) P-C4' energy: -61.364 flat angles C4'-P-C4' energy: -57.798 flat angles P-C4'-P energy: -45.244 tors. eta vs tors. theta energy: -82.569 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: 1 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -1075.232090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.232090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.232090 (E_RNA) where: Base-Base interactions energy: -654.083 where: short stacking energy: -247.613 Base-Backbone interact. energy: 3.131 local terms energy: -289.280336 where: bonds (distance) C4'-P energy: -52.600 bonds (distance) P-C4' energy: -63.805 flat angles C4'-P-C4' energy: -64.889 flat angles P-C4'-P energy: -36.658 tors. eta vs tors. theta energy: -71.328 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: 3, replica: 7 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -1011.335394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.335394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.535394 (E_RNA) where: Base-Base interactions energy: -595.538 where: short stacking energy: -253.540 Base-Backbone interact. energy: 0.415 local terms energy: -279.412137 where: bonds (distance) C4'-P energy: -50.997 bonds (distance) P-C4' energy: -59.687 flat angles C4'-P-C4' energy: -54.084 flat angles P-C4'-P energy: -35.734 tors. eta vs tors. theta energy: -78.911 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: 4, replica: 4 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -994.735359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.735359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.935359 (E_RNA) where: Base-Base interactions energy: -574.352 where: short stacking energy: -229.179 Base-Backbone interact. energy: -2.535 local terms energy: -281.048136 where: bonds (distance) C4'-P energy: -58.452 bonds (distance) P-C4' energy: -57.281 flat angles C4'-P-C4' energy: -49.904 flat angles P-C4'-P energy: -48.686 tors. eta vs tors. theta energy: -66.725 Dist. restrs. and SS energy: -136.800 (S_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: 429 Temperature: 1.100000 Total energy: -894.582256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.582256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.382256 (E_RNA) where: Base-Base interactions energy: -496.672 where: short stacking energy: -213.112 Base-Backbone interact. energy: -0.152 local terms energy: -264.558817 where: bonds (distance) C4'-P energy: -55.611 bonds (distance) P-C4' energy: -56.244 flat angles C4'-P-C4' energy: -58.284 flat angles P-C4'-P energy: -36.820 tors. eta vs tors. theta energy: -57.600 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: 6, replica: 10 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -859.316130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.316130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.316130 (E_RNA) where: Base-Base interactions energy: -465.263 where: short stacking energy: -217.243 Base-Backbone interact. energy: -0.419 local terms energy: -258.634135 where: bonds (distance) C4'-P energy: -45.025 bonds (distance) P-C4' energy: -55.687 flat angles C4'-P-C4' energy: -55.860 flat angles P-C4'-P energy: -41.359 tors. eta vs tors. theta energy: -60.703 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: 7, replica: 2 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -835.220500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.220500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.420500 (E_RNA) where: Base-Base interactions energy: -448.879 where: short stacking energy: -206.257 Base-Backbone interact. energy: 1.946 local terms energy: -251.487353 where: bonds (distance) C4'-P energy: -44.814 bonds (distance) P-C4' energy: -60.421 flat angles C4'-P-C4' energy: -52.693 flat angles P-C4'-P energy: -35.530 tors. eta vs tors. theta energy: -58.030 Dist. restrs. and SS energy: -136.800 (S_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: -795.687568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.687568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.887568 (E_RNA) where: Base-Base interactions energy: -434.130 where: short stacking energy: -187.965 Base-Backbone interact. energy: 1.267 local terms energy: -226.024608 where: bonds (distance) C4'-P energy: -49.217 bonds (distance) P-C4' energy: -48.580 flat angles C4'-P-C4' energy: -47.647 flat angles P-C4'-P energy: -31.148 tors. eta vs tors. theta energy: -49.433 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -772.417574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.417574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.617574 (E_RNA) where: Base-Base interactions energy: -439.324 where: short stacking energy: -198.292 Base-Backbone interact. energy: 0.062 local terms energy: -205.355155 where: bonds (distance) C4'-P energy: -39.304 bonds (distance) P-C4' energy: -40.067 flat angles C4'-P-C4' energy: -36.720 flat angles P-C4'-P energy: -32.572 tors. eta vs tors. theta energy: -56.691 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: 429 Temperature: 1.350000 Total energy: -757.153022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.153022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.353022 (E_RNA) where: Base-Base interactions energy: -405.241 where: short stacking energy: -162.354 Base-Backbone interact. energy: -0.394 local terms energy: -214.718173 where: bonds (distance) C4'-P energy: -39.183 bonds (distance) P-C4' energy: -50.949 flat angles C4'-P-C4' energy: -56.792 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -45.674 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: 1, replica: 1 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -1101.055595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.055595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.055595 (E_RNA) where: Base-Base interactions energy: -662.673 where: short stacking energy: -258.535 Base-Backbone interact. energy: -0.296 local terms energy: -303.086404 where: bonds (distance) C4'-P energy: -62.844 bonds (distance) P-C4' energy: -57.936 flat angles C4'-P-C4' energy: -60.668 flat angles P-C4'-P energy: -45.571 tors. eta vs tors. theta energy: -76.068 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: 430 Temperature: 0.950000 Total energy: -1058.684517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.684517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.884518 (E_RNA) where: Base-Base interactions energy: -624.291 where: short stacking energy: -264.278 Base-Backbone interact. energy: -1.060 local terms energy: -296.533728 where: bonds (distance) C4'-P energy: -57.448 bonds (distance) P-C4' energy: -55.986 flat angles C4'-P-C4' energy: -59.052 flat angles P-C4'-P energy: -38.019 tors. eta vs tors. theta energy: -86.029 Dist. restrs. and SS energy: -136.800 (S_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: 430 Temperature: 1.000000 Total energy: -1019.406771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.406771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.406771 (E_RNA) where: Base-Base interactions energy: -608.593 where: short stacking energy: -248.611 Base-Backbone interact. energy: -0.975 local terms energy: -274.839134 where: bonds (distance) C4'-P energy: -50.247 bonds (distance) P-C4' energy: -50.409 flat angles C4'-P-C4' energy: -62.936 flat angles P-C4'-P energy: -32.792 tors. eta vs tors. theta energy: -78.455 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: 4, replica: 4 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -1007.546854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.546854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.546854 (E_RNA) where: Base-Base interactions energy: -602.463 where: short stacking energy: -244.464 Base-Backbone interact. energy: -1.218 local terms energy: -268.865703 where: bonds (distance) C4'-P energy: -45.768 bonds (distance) P-C4' energy: -52.623 flat angles C4'-P-C4' energy: -56.782 flat angles P-C4'-P energy: -42.627 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: 6 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -902.782620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.782620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.582620 (E_RNA) where: Base-Base interactions energy: -516.641 where: short stacking energy: -235.346 Base-Backbone interact. energy: 0.569 local terms energy: -253.510780 where: bonds (distance) C4'-P energy: -39.250 bonds (distance) P-C4' energy: -50.452 flat angles C4'-P-C4' energy: -65.822 flat angles P-C4'-P energy: -34.655 tors. eta vs tors. theta energy: -63.333 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -869.388377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.388377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.388377 (E_RNA) where: Base-Base interactions energy: -479.261 where: short stacking energy: -217.008 Base-Backbone interact. energy: -0.502 local terms energy: -254.625228 where: bonds (distance) C4'-P energy: -57.901 bonds (distance) P-C4' energy: -39.307 flat angles C4'-P-C4' energy: -51.276 flat angles P-C4'-P energy: -34.080 tors. eta vs tors. theta energy: -72.062 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: 7, replica: 2 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -821.103842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.103842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.903842 (E_RNA) where: Base-Base interactions energy: -434.294 where: short stacking energy: -196.394 Base-Backbone interact. energy: -1.194 local terms energy: -252.415680 where: bonds (distance) C4'-P energy: -41.177 bonds (distance) P-C4' energy: -62.188 flat angles C4'-P-C4' energy: -54.797 flat angles P-C4'-P energy: -36.247 tors. eta vs tors. theta energy: -58.007 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: 8, replica: 9 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -814.315155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.315155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.115155 (E_RNA) where: Base-Base interactions energy: -458.122 where: short stacking energy: -198.834 Base-Backbone interact. energy: -0.281 local terms energy: -222.712513 where: bonds (distance) C4'-P energy: -40.273 bonds (distance) P-C4' energy: -43.442 flat angles C4'-P-C4' energy: -54.464 flat angles P-C4'-P energy: -33.097 tors. eta vs tors. theta energy: -51.437 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: 9, replica: 8 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -763.076267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.076267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.476267 (E_RNA) where: Base-Base interactions energy: -416.496 where: short stacking energy: -185.111 Base-Backbone interact. energy: 2.143 local terms energy: -219.123308 where: bonds (distance) C4'-P energy: -39.197 bonds (distance) P-C4' energy: -43.552 flat angles C4'-P-C4' energy: -57.178 flat angles P-C4'-P energy: -36.581 tors. eta vs tors. theta energy: -42.615 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -751.627280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.627280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.827280 (E_RNA) where: Base-Base interactions energy: -396.099 where: short stacking energy: -170.911 Base-Backbone interact. energy: -0.687 local terms energy: -218.041145 where: bonds (distance) C4'-P energy: -33.983 bonds (distance) P-C4' energy: -47.973 flat angles C4'-P-C4' energy: -56.901 flat angles P-C4'-P energy: -26.712 tors. eta vs tors. theta energy: -52.472 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: 1, replica: 1 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -1090.714739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.714739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.714739 (E_RNA) where: Base-Base interactions energy: -658.599 where: short stacking energy: -281.046 Base-Backbone interact. energy: -1.079 local terms energy: -296.036336 where: bonds (distance) C4'-P energy: -53.952 bonds (distance) P-C4' energy: -53.886 flat angles C4'-P-C4' energy: -68.598 flat angles P-C4'-P energy: -34.333 tors. eta vs tors. theta energy: -85.268 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: 7 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -1039.140276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.140276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.940276 (E_RNA) where: Base-Base interactions energy: -610.200 where: short stacking energy: -243.376 Base-Backbone interact. energy: -1.211 local terms energy: -294.529069 where: bonds (distance) C4'-P energy: -50.777 bonds (distance) P-C4' energy: -59.690 flat angles C4'-P-C4' energy: -69.126 flat angles P-C4'-P energy: -44.512 tors. eta vs tors. theta energy: -70.425 Dist. restrs. and SS energy: -133.200 (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: 431 Temperature: 1.000000 Total energy: -1041.241184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.241184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.441184 (E_RNA) where: Base-Base interactions energy: -623.248 where: short stacking energy: -260.409 Base-Backbone interact. energy: -2.627 local terms energy: -278.566452 where: bonds (distance) C4'-P energy: -53.665 bonds (distance) P-C4' energy: -58.848 flat angles C4'-P-C4' energy: -58.442 flat angles P-C4'-P energy: -32.608 tors. eta vs tors. theta energy: -75.004 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: 4, replica: 4 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -1016.281478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.281478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.081478 (E_RNA) where: Base-Base interactions energy: -615.966 where: short stacking energy: -235.516 Base-Backbone interact. energy: -1.138 local terms energy: -265.977510 where: bonds (distance) C4'-P energy: -51.561 bonds (distance) P-C4' energy: -51.975 flat angles C4'-P-C4' energy: -55.732 flat angles P-C4'-P energy: -36.037 tors. eta vs tors. theta energy: -70.673 Dist. restrs. and SS energy: -133.200 (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: 431 Temperature: 1.100000 Total energy: -897.323518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.323518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.523518 (E_RNA) where: Base-Base interactions energy: -499.314 where: short stacking energy: -229.949 Base-Backbone interact. energy: -1.158 local terms energy: -260.051983 where: bonds (distance) C4'-P energy: -41.148 bonds (distance) P-C4' energy: -52.699 flat angles C4'-P-C4' energy: -56.881 flat angles P-C4'-P energy: -48.529 tors. eta vs tors. theta energy: -60.795 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: 6, replica: 10 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -874.477182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.477182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.477182 (E_RNA) where: Base-Base interactions energy: -483.655 where: short stacking energy: -214.119 Base-Backbone interact. energy: 2.490 local terms energy: -258.311816 where: bonds (distance) C4'-P energy: -47.730 bonds (distance) P-C4' energy: -52.386 flat angles C4'-P-C4' energy: -58.630 flat angles P-C4'-P energy: -34.969 tors. eta vs tors. theta energy: -64.598 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: 7, replica: 2 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -824.630565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.630565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.230565 (E_RNA) where: Base-Base interactions energy: -451.724 where: short stacking energy: -187.745 Base-Backbone interact. energy: -0.493 local terms energy: -241.012933 where: bonds (distance) C4'-P energy: -58.113 bonds (distance) P-C4' energy: -50.760 flat angles C4'-P-C4' energy: -49.209 flat angles P-C4'-P energy: -24.820 tors. eta vs tors. theta energy: -58.111 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: 8, replica: 8 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -819.333697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.333697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.333697 (E_RNA) where: Base-Base interactions energy: -461.939 where: short stacking energy: -193.848 Base-Backbone interact. energy: -0.357 local terms energy: -222.037442 where: bonds (distance) C4'-P energy: -45.243 bonds (distance) P-C4' energy: -43.028 flat angles C4'-P-C4' energy: -50.284 flat angles P-C4'-P energy: -28.814 tors. eta vs tors. theta energy: -54.669 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: 9 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -784.114137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.114137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.914137 (E_RNA) where: Base-Base interactions energy: -424.316 where: short stacking energy: -188.911 Base-Backbone interact. energy: -0.507 local terms energy: -226.091665 where: bonds (distance) C4'-P energy: -49.490 bonds (distance) P-C4' energy: -46.600 flat angles C4'-P-C4' energy: -56.741 flat angles P-C4'-P energy: -22.856 tors. eta vs tors. theta energy: -50.404 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: 3 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -772.993994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.993994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.193994 (E_RNA) where: Base-Base interactions energy: -406.288 where: short stacking energy: -172.737 Base-Backbone interact. energy: -1.641 local terms energy: -228.264854 where: bonds (distance) C4'-P energy: -44.505 bonds (distance) P-C4' energy: -51.006 flat angles C4'-P-C4' energy: -48.374 flat angles P-C4'-P energy: -35.597 tors. eta vs tors. theta energy: -48.783 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: 1, replica: 1 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -1081.707096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.707096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.707096 (E_RNA) where: Base-Base interactions energy: -635.165 where: short stacking energy: -267.331 Base-Backbone interact. energy: -3.224 local terms energy: -308.317466 where: bonds (distance) C4'-P energy: -48.886 bonds (distance) P-C4' energy: -56.336 flat angles C4'-P-C4' energy: -67.403 flat angles P-C4'-P energy: -46.310 tors. eta vs tors. theta energy: -89.382 Dist. restrs. and SS energy: -135.000 (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: 432 Temperature: 0.950000 Total energy: -1050.385752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.385752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.385752 (E_RNA) where: Base-Base interactions energy: -625.074 where: short stacking energy: -248.933 Base-Backbone interact. energy: -1.039 local terms energy: -289.272715 where: bonds (distance) C4'-P energy: -53.425 bonds (distance) P-C4' energy: -61.955 flat angles C4'-P-C4' energy: -55.745 flat angles P-C4'-P energy: -48.531 tors. eta vs tors. theta energy: -69.617 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: 3, replica: 5 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -1032.231595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.231595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.031595 (E_RNA) where: Base-Base interactions energy: -609.473 where: short stacking energy: -239.576 Base-Backbone interact. energy: 2.422 local terms energy: -291.980479 where: bonds (distance) C4'-P energy: -53.905 bonds (distance) P-C4' energy: -58.360 flat angles C4'-P-C4' energy: -62.921 flat angles P-C4'-P energy: -42.315 tors. eta vs tors. theta energy: -74.479 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: 4, replica: 4 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -975.578560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.578560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.778560 (E_RNA) where: Base-Base interactions energy: -574.577 where: short stacking energy: -226.662 Base-Backbone interact. energy: -0.449 local terms energy: -263.752662 where: bonds (distance) C4'-P energy: -50.089 bonds (distance) P-C4' energy: -48.688 flat angles C4'-P-C4' energy: -60.673 flat angles P-C4'-P energy: -40.286 tors. eta vs tors. theta energy: -64.016 Dist. restrs. and SS energy: -136.800 (S_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: 432 Temperature: 1.100000 Total energy: -896.305329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.305329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.505329 (E_RNA) where: Base-Base interactions energy: -506.201 where: short stacking energy: -228.040 Base-Backbone interact. energy: -1.334 local terms energy: -260.970540 where: bonds (distance) C4'-P energy: -48.678 bonds (distance) P-C4' energy: -48.381 flat angles C4'-P-C4' energy: -57.456 flat angles P-C4'-P energy: -35.054 tors. eta vs tors. theta energy: -71.402 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: 432 Temperature: 1.150000 Total energy: -869.691547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.691547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.091547 (E_RNA) where: Base-Base interactions energy: -481.705 where: short stacking energy: -206.666 Base-Backbone interact. energy: -0.505 local terms energy: -257.881012 where: bonds (distance) C4'-P energy: -49.628 bonds (distance) P-C4' energy: -52.423 flat angles C4'-P-C4' energy: -61.029 flat angles P-C4'-P energy: -34.485 tors. eta vs tors. theta energy: -60.316 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: 7, replica: 8 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -840.666746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.666746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.866746 (E_RNA) where: Base-Base interactions energy: -459.922 where: short stacking energy: -194.736 Base-Backbone interact. energy: -0.385 local terms energy: -243.559197 where: bonds (distance) C4'-P energy: -49.059 bonds (distance) P-C4' energy: -50.624 flat angles C4'-P-C4' energy: -55.190 flat angles P-C4'-P energy: -30.611 tors. eta vs tors. theta energy: -58.075 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: 8, replica: 2 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -811.285310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.285310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.885310 (E_RNA) where: Base-Base interactions energy: -442.014 where: short stacking energy: -197.694 Base-Backbone interact. energy: -1.161 local terms energy: -236.711075 where: bonds (distance) C4'-P energy: -41.591 bonds (distance) P-C4' energy: -49.482 flat angles C4'-P-C4' energy: -50.512 flat angles P-C4'-P energy: -41.074 tors. eta vs tors. theta energy: -54.052 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: 9, replica: 9 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -769.766675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.766675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.166676 (E_RNA) where: Base-Base interactions energy: -408.529 where: short stacking energy: -159.738 Base-Backbone interact. energy: 1.965 local terms energy: -233.603259 where: bonds (distance) C4'-P energy: -53.007 bonds (distance) P-C4' energy: -42.985 flat angles C4'-P-C4' energy: -50.906 flat angles P-C4'-P energy: -32.529 tors. eta vs tors. theta energy: -54.176 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -756.380159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.380159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.380159 (E_RNA) where: Base-Base interactions energy: -436.764 where: short stacking energy: -205.400 Base-Backbone interact. energy: -1.462 local terms energy: -183.154583 where: bonds (distance) C4'-P energy: -34.078 bonds (distance) P-C4' energy: -36.388 flat angles C4'-P-C4' energy: -38.575 flat angles P-C4'-P energy: -24.475 tors. eta vs tors. theta energy: -49.639 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: 1, replica: 1 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -1076.586224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.586224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.386224 (E_RNA) where: Base-Base interactions energy: -648.861 where: short stacking energy: -251.811 Base-Backbone interact. energy: -1.088 local terms energy: -293.437748 where: bonds (distance) C4'-P energy: -51.901 bonds (distance) P-C4' energy: -55.912 flat angles C4'-P-C4' energy: -64.136 flat angles P-C4'-P energy: -47.103 tors. eta vs tors. theta energy: -74.386 Dist. restrs. and SS energy: -133.200 (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: 433 Temperature: 0.950000 Total energy: -1038.981285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.981285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.981285 (E_RNA) where: Base-Base interactions energy: -616.924 where: short stacking energy: -260.838 Base-Backbone interact. energy: -1.047 local terms energy: -286.010654 where: bonds (distance) C4'-P energy: -54.285 bonds (distance) P-C4' energy: -53.083 flat angles C4'-P-C4' energy: -59.117 flat angles P-C4'-P energy: -43.964 tors. eta vs tors. theta energy: -75.561 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: 7 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -1034.502736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.502736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.502736 (E_RNA) where: Base-Base interactions energy: -606.530 where: short stacking energy: -238.577 Base-Backbone interact. energy: -1.629 local terms energy: -291.343053 where: bonds (distance) C4'-P energy: -57.392 bonds (distance) P-C4' energy: -54.292 flat angles C4'-P-C4' energy: -65.041 flat angles P-C4'-P energy: -43.885 tors. eta vs tors. theta energy: -70.732 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -1009.399784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.399784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.399784 (E_RNA) where: Base-Base interactions energy: -603.570 where: short stacking energy: -246.568 Base-Backbone interact. energy: -2.937 local terms energy: -267.892346 where: bonds (distance) C4'-P energy: -59.638 bonds (distance) P-C4' energy: -49.648 flat angles C4'-P-C4' energy: -51.915 flat angles P-C4'-P energy: -39.514 tors. eta vs tors. theta energy: -67.178 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: 5, replica: 10 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -878.288347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.288347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.488347 (E_RNA) where: Base-Base interactions energy: -473.743 where: short stacking energy: -206.538 Base-Backbone interact. energy: 1.685 local terms energy: -269.430613 where: bonds (distance) C4'-P energy: -54.360 bonds (distance) P-C4' energy: -55.453 flat angles C4'-P-C4' energy: -56.056 flat angles P-C4'-P energy: -44.492 tors. eta vs tors. theta energy: -59.069 Dist. restrs. and SS energy: -136.800 (S_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: 433 Temperature: 1.150000 Total energy: -842.450429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.450429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.450429 (E_RNA) where: Base-Base interactions energy: -482.183 where: short stacking energy: -203.754 Base-Backbone interact. energy: 2.847 local terms energy: -228.113988 where: bonds (distance) C4'-P energy: -41.152 bonds (distance) P-C4' energy: -49.562 flat angles C4'-P-C4' energy: -49.693 flat angles P-C4'-P energy: -33.328 tors. eta vs tors. theta energy: -54.379 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -862.994443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.994443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.794443 (E_RNA) where: Base-Base interactions energy: -479.023 where: short stacking energy: -192.947 Base-Backbone interact. energy: -1.013 local terms energy: -249.758236 where: bonds (distance) C4'-P energy: -53.500 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -51.968 flat angles P-C4'-P energy: -33.202 tors. eta vs tors. theta energy: -62.911 Dist. restrs. and SS energy: -133.200 (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: 433 Temperature: 1.250000 Total energy: -783.134556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.134556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.334556 (E_RNA) where: Base-Base interactions energy: -415.234 where: short stacking energy: -172.446 Base-Backbone interact. energy: -1.471 local terms energy: -229.630328 where: bonds (distance) C4'-P energy: -51.167 bonds (distance) P-C4' energy: -52.818 flat angles C4'-P-C4' energy: -48.336 flat angles P-C4'-P energy: -31.699 tors. eta vs tors. theta energy: -45.610 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: 2 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -765.162814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.162814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.962814 (E_RNA) where: Base-Base interactions energy: -398.527 where: short stacking energy: -166.698 Base-Backbone interact. energy: -2.884 local terms energy: -230.552073 where: bonds (distance) C4'-P energy: -45.001 bonds (distance) P-C4' energy: -44.464 flat angles C4'-P-C4' energy: -52.705 flat angles P-C4'-P energy: -37.525 tors. eta vs tors. theta energy: -50.858 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: 10, replica: 3 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -759.600142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.600142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.800142 (E_RNA) where: Base-Base interactions energy: -394.114 where: short stacking energy: -164.921 Base-Backbone interact. energy: 0.402 local terms energy: -229.088464 where: bonds (distance) C4'-P energy: -48.566 bonds (distance) P-C4' energy: -46.922 flat angles C4'-P-C4' energy: -48.974 flat angles P-C4'-P energy: -36.214 tors. eta vs tors. theta energy: -48.412 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -1087.055098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.055098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.055098 (E_RNA) where: Base-Base interactions energy: -656.134 where: short stacking energy: -270.624 Base-Backbone interact. energy: -0.921 local terms energy: -295.000231 where: bonds (distance) C4'-P energy: -54.738 bonds (distance) P-C4' energy: -49.249 flat angles C4'-P-C4' energy: -65.853 flat angles P-C4'-P energy: -44.664 tors. eta vs tors. theta energy: -80.497 Dist. restrs. and SS energy: -135.000 (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: 434 Temperature: 0.950000 Total energy: -1027.783067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.783067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.783067 (E_RNA) where: Base-Base interactions energy: -604.216 where: short stacking energy: -261.924 Base-Backbone interact. energy: 0.093 local terms energy: -288.659494 where: bonds (distance) C4'-P energy: -59.934 bonds (distance) P-C4' energy: -57.762 flat angles C4'-P-C4' energy: -59.511 flat angles P-C4'-P energy: -42.248 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: 3, replica: 4 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -1029.773927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.773927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.973927 (E_RNA) where: Base-Base interactions energy: -602.836 where: short stacking energy: -238.146 Base-Backbone interact. energy: -0.962 local terms energy: -289.175747 where: bonds (distance) C4'-P energy: -58.115 bonds (distance) P-C4' energy: -55.531 flat angles C4'-P-C4' energy: -63.786 flat angles P-C4'-P energy: -46.452 tors. eta vs tors. theta energy: -65.292 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: 4, replica: 7 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -1005.520264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.520264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.520264 (E_RNA) where: Base-Base interactions energy: -594.136 where: short stacking energy: -241.370 Base-Backbone interact. energy: -0.700 local terms energy: -275.684650 where: bonds (distance) C4'-P energy: -46.489 bonds (distance) P-C4' energy: -54.371 flat angles C4'-P-C4' energy: -54.676 flat angles P-C4'-P energy: -49.716 tors. eta vs tors. theta energy: -70.433 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: 5, replica: 6 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -865.052293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.052293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.452293 (E_RNA) where: Base-Base interactions energy: -488.902 where: short stacking energy: -221.808 Base-Backbone interact. energy: -0.290 local terms energy: -246.260000 where: bonds (distance) C4'-P energy: -58.282 bonds (distance) P-C4' energy: -50.174 flat angles C4'-P-C4' energy: -40.915 flat angles P-C4'-P energy: -31.759 tors. eta vs tors. theta energy: -65.131 Dist. restrs. and SS energy: -129.600 (S_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: 434 Temperature: 1.150000 Total energy: -863.248229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.248229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.048229 (E_RNA) where: Base-Base interactions energy: -487.892 where: short stacking energy: -211.189 Base-Backbone interact. energy: -0.546 local terms energy: -241.609891 where: bonds (distance) C4'-P energy: -45.130 bonds (distance) P-C4' energy: -46.604 flat angles C4'-P-C4' energy: -55.231 flat angles P-C4'-P energy: -39.375 tors. eta vs tors. theta energy: -55.270 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: 7, replica: 8 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -865.474460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.474460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.474460 (E_RNA) where: Base-Base interactions energy: -495.533 where: short stacking energy: -220.193 Base-Backbone interact. energy: -0.922 local terms energy: -234.019497 where: bonds (distance) C4'-P energy: -42.703 bonds (distance) P-C4' energy: -42.580 flat angles C4'-P-C4' energy: -55.464 flat angles P-C4'-P energy: -30.860 tors. eta vs tors. theta energy: -62.413 Dist. restrs. and SS energy: -135.000 (S_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: 434 Temperature: 1.250000 Total energy: -790.347968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.347968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.347968 (E_RNA) where: Base-Base interactions energy: -424.917 where: short stacking energy: -183.207 Base-Backbone interact. energy: -0.286 local terms energy: -230.144749 where: bonds (distance) C4'-P energy: -47.314 bonds (distance) P-C4' energy: -47.587 flat angles C4'-P-C4' energy: -54.714 flat angles P-C4'-P energy: -32.034 tors. eta vs tors. theta energy: -48.496 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: 9, replica: 2 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -792.820938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.820938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.620938 (E_RNA) where: Base-Base interactions energy: -432.195 where: short stacking energy: -188.754 Base-Backbone interact. energy: -0.732 local terms energy: -226.693863 where: bonds (distance) C4'-P energy: -40.102 bonds (distance) P-C4' energy: -43.825 flat angles C4'-P-C4' energy: -55.023 flat angles P-C4'-P energy: -40.999 tors. eta vs tors. theta energy: -46.744 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -739.233491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.233491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.633491 (E_RNA) where: Base-Base interactions energy: -403.019 where: short stacking energy: -161.882 Base-Backbone interact. energy: -0.775 local terms energy: -205.839173 where: bonds (distance) C4'-P energy: -50.941 bonds (distance) P-C4' energy: -41.145 flat angles C4'-P-C4' energy: -46.556 flat angles P-C4'-P energy: -32.746 tors. eta vs tors. theta energy: -34.451 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: 1, replica: 1 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -1083.699237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.699237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.499238 (E_RNA) where: Base-Base interactions energy: -651.747 where: short stacking energy: -262.628 Base-Backbone interact. energy: -1.169 local terms energy: -297.582761 where: bonds (distance) C4'-P energy: -56.010 bonds (distance) P-C4' energy: -61.299 flat angles C4'-P-C4' energy: -66.725 flat angles P-C4'-P energy: -38.695 tors. eta vs tors. theta energy: -74.855 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: 2, replica: 4 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -1041.113390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.113390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.113390 (E_RNA) where: Base-Base interactions energy: -632.832 where: short stacking energy: -243.661 Base-Backbone interact. energy: -2.610 local terms energy: -270.670597 where: bonds (distance) C4'-P energy: -50.457 bonds (distance) P-C4' energy: -50.852 flat angles C4'-P-C4' energy: -63.606 flat angles P-C4'-P energy: -41.102 tors. eta vs tors. theta energy: -64.653 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: 3, replica: 5 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -1025.425731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.425731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.425731 (E_RNA) where: Base-Base interactions energy: -606.572 where: short stacking energy: -248.563 Base-Backbone interact. energy: -1.047 local terms energy: -282.806332 where: bonds (distance) C4'-P energy: -56.667 bonds (distance) P-C4' energy: -47.011 flat angles C4'-P-C4' energy: -63.808 flat angles P-C4'-P energy: -45.079 tors. eta vs tors. theta energy: -70.242 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: 4, replica: 7 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -1003.135773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.135773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.335773 (E_RNA) where: Base-Base interactions energy: -599.797 where: short stacking energy: -234.092 Base-Backbone interact. energy: -2.254 local terms energy: -264.284399 where: bonds (distance) C4'-P energy: -52.287 bonds (distance) P-C4' energy: -46.607 flat angles C4'-P-C4' energy: -63.801 flat angles P-C4'-P energy: -27.889 tors. eta vs tors. theta energy: -73.700 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: 5, replica: 6 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -862.853666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.853666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.053666 (E_RNA) where: Base-Base interactions energy: -481.183 where: short stacking energy: -210.598 Base-Backbone interact. energy: 0.011 local terms energy: -244.881636 where: bonds (distance) C4'-P energy: -48.836 bonds (distance) P-C4' energy: -49.560 flat angles C4'-P-C4' energy: -51.000 flat angles P-C4'-P energy: -41.616 tors. eta vs tors. theta energy: -53.870 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: 10 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -869.793176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.793176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.993176 (E_RNA) where: Base-Base interactions energy: -485.405 where: short stacking energy: -218.393 Base-Backbone interact. energy: -1.133 local terms energy: -246.455123 where: bonds (distance) C4'-P energy: -44.359 bonds (distance) P-C4' energy: -37.810 flat angles C4'-P-C4' energy: -58.056 flat angles P-C4'-P energy: -44.390 tors. eta vs tors. theta energy: -61.840 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: 7, replica: 8 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -834.627329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.627329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.627329 (E_RNA) where: Base-Base interactions energy: -457.442 where: short stacking energy: -193.601 Base-Backbone interact. energy: -1.324 local terms energy: -240.860720 where: bonds (distance) C4'-P energy: -45.583 bonds (distance) P-C4' energy: -52.161 flat angles C4'-P-C4' energy: -54.193 flat angles P-C4'-P energy: -42.817 tors. eta vs tors. theta energy: -46.106 Dist. restrs. and SS energy: -135.000 (S_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: 435 Temperature: 1.250000 Total energy: -804.100636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.100636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.100636 (E_RNA) where: Base-Base interactions energy: -443.181 where: short stacking energy: -190.618 Base-Backbone interact. energy: -0.409 local terms energy: -225.509716 where: bonds (distance) C4'-P energy: -51.938 bonds (distance) P-C4' energy: -41.326 flat angles C4'-P-C4' energy: -58.631 flat angles P-C4'-P energy: -24.884 tors. eta vs tors. theta energy: -48.732 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. 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: -783.479033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.479033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.479033 (E_RNA) where: Base-Base interactions energy: -442.661 where: short stacking energy: -184.033 Base-Backbone interact. energy: 3.247 local terms energy: -209.065050 where: bonds (distance) C4'-P energy: -36.796 bonds (distance) P-C4' energy: -52.546 flat angles C4'-P-C4' energy: -39.296 flat angles P-C4'-P energy: -26.749 tors. eta vs tors. theta energy: -53.678 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -744.792133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.792133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.792133 (E_RNA) where: Base-Base interactions energy: -399.147 where: short stacking energy: -171.641 Base-Backbone interact. energy: -0.856 local terms energy: -209.789542 where: bonds (distance) C4'-P energy: -45.787 bonds (distance) P-C4' energy: -52.690 flat angles C4'-P-C4' energy: -42.122 flat angles P-C4'-P energy: -31.328 tors. eta vs tors. theta energy: -37.862 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) out arg RESULTS//1/vhl_zz2-8b4db336_01 DONE DONE DONE DONE ================================== temp. level: 1, replica: 1 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -1090.966067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.966067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.966067 (E_RNA) where: Base-Base interactions energy: -663.061 where: short stacking energy: -261.757 Base-Backbone interact. energy: -1.169 local terms energy: -291.735792 where: bonds (distance) C4'-P energy: -58.177 bonds (distance) P-C4' energy: -50.470 flat angles C4'-P-C4' energy: -64.585 flat angles P-C4'-P energy: -45.657 tors. eta vs tors. theta energy: -72.848 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: 2, replica: 4 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -1045.248227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.248227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.448227 (E_RNA) where: Base-Base interactions energy: -622.044 where: short stacking energy: -246.982 Base-Backbone interact. energy: -0.403 local terms energy: -286.001590 where: bonds (distance) C4'-P energy: -53.715 bonds (distance) P-C4' energy: -60.235 flat angles C4'-P-C4' energy: -60.285 flat angles P-C4'-P energy: -36.011 tors. eta vs tors. theta energy: -75.756 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: 3, replica: 7 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -1030.502684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.502684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.502684 (E_RNA) where: Base-Base interactions energy: -615.895 where: short stacking energy: -242.925 Base-Backbone interact. energy: -2.333 local terms energy: -277.274733 where: bonds (distance) C4'-P energy: -51.861 bonds (distance) P-C4' energy: -60.125 flat angles C4'-P-C4' energy: -62.466 flat angles P-C4'-P energy: -35.409 tors. eta vs tors. theta energy: -67.413 Dist. restrs. and SS energy: -135.000 (S_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: 436 Temperature: 1.050000 Total energy: -1018.669598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.669598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.669598 (E_RNA) where: Base-Base interactions energy: -606.358 where: short stacking energy: -230.684 Base-Backbone interact. energy: -2.334 local terms energy: -274.977433 where: bonds (distance) C4'-P energy: -54.273 bonds (distance) P-C4' energy: -50.241 flat angles C4'-P-C4' energy: -57.412 flat angles P-C4'-P energy: -41.862 tors. eta vs tors. theta energy: -71.190 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: 5, replica: 10 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -915.681259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.681259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.481259 (E_RNA) where: Base-Base interactions energy: -500.342 where: short stacking energy: -235.627 Base-Backbone interact. energy: -0.459 local terms energy: -281.679889 where: bonds (distance) C4'-P energy: -52.025 bonds (distance) P-C4' energy: -54.090 flat angles C4'-P-C4' energy: -64.750 flat angles P-C4'-P energy: -36.373 tors. eta vs tors. theta energy: -74.442 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: 6, replica: 6 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -846.617155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.617155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.617155 (E_RNA) where: Base-Base interactions energy: -478.350 where: short stacking energy: -201.870 Base-Backbone interact. energy: -0.442 local terms energy: -232.825346 where: bonds (distance) C4'-P energy: -48.301 bonds (distance) P-C4' energy: -51.649 flat angles C4'-P-C4' energy: -48.171 flat angles P-C4'-P energy: -34.455 tors. eta vs tors. theta energy: -50.249 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: 7, replica: 8 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -821.658616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.658616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.458616 (E_RNA) where: Base-Base interactions energy: -442.240 where: short stacking energy: -184.768 Base-Backbone interact. energy: -0.709 local terms energy: -245.509053 where: bonds (distance) C4'-P energy: -47.395 bonds (distance) P-C4' energy: -48.880 flat angles C4'-P-C4' energy: -61.902 flat angles P-C4'-P energy: -35.209 tors. eta vs tors. theta energy: -52.122 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: 8, replica: 2 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -796.484313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.484313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.684313 (E_RNA) where: Base-Base interactions energy: -421.111 where: short stacking energy: -190.797 Base-Backbone interact. energy: -1.336 local terms energy: -237.237181 where: bonds (distance) C4'-P energy: -44.407 bonds (distance) P-C4' energy: -56.351 flat angles C4'-P-C4' energy: -52.768 flat angles P-C4'-P energy: -38.953 tors. eta vs tors. theta energy: -44.758 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: 9 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -755.684651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.684651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.684651 (E_RNA) where: Base-Base interactions energy: -417.520 where: short stacking energy: -171.380 Base-Backbone interact. energy: -0.764 local terms energy: -202.400126 where: bonds (distance) C4'-P energy: -42.847 bonds (distance) P-C4' energy: -47.198 flat angles C4'-P-C4' energy: -52.392 flat angles P-C4'-P energy: -25.887 tors. eta vs tors. theta energy: -34.076 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: 10, replica: 3 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -730.836755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.836755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.636755 (E_RNA) where: Base-Base interactions energy: -386.315 where: short stacking energy: -164.847 Base-Backbone interact. energy: -0.735 local terms energy: -210.586737 where: bonds (distance) C4'-P energy: -51.684 bonds (distance) P-C4' energy: -43.356 flat angles C4'-P-C4' energy: -44.052 flat angles P-C4'-P energy: -32.264 tors. eta vs tors. theta energy: -39.231 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)